There is an option in Phenix to generate the necessary cif file for
Phenix refinement. But that's a Phenix file, not a REFMAC file (I think,
I never tried taking the cif file generated by Phenix to use it in
REFMAC). As an example, I am enclosing a cif file that was generated by
Phenix for NAD.
Fred.
> Message du 21/06/10 12:41
> De : "Paul Lindblom" <[log in to unmask]>
> A : [log in to unmask]
> Copie à :
> Objet : [ccp4bb] creating new ligand cif file
>
> Hi all,
>
> I need to create a cif file for a new ligand that does not exist in
the pdb,
> so far. Normally refmac created such a cif file when I merged the
ligand to
> the structure, but this time it stops with a "fatal error". I think the
> alternatives are "sketcher" and the prodrg server. Can anybody tell
me if I
> have to define the geometric restraints by myself, or is it possible
to take
> just the output files and put them into refmac.? And if I have to
define the
> geometric restraints, how to do this?
>
> Thanks,
>
> Paul
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
NAD NAD ' ' ligand 70 44 .
#
data_comp_NAD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
NAD N7N N NH2 . 2.6986 -6.1207 3.004
NAD C7N C C . 1.537 -6.6555 2.3517
NAD O7N O O . 1.3898 -7.8687 2.2732
NAD C3N C CR6 . 0.4091 -5.7431 1.9755
NAD C4N C CR16 . -0.2797 -5.0126 2.9515
NAD C5N C CR16 . -1.381 -4.2342 2.5783
NAD C6N C CR16 . -1.7709 -4.2029 1.2337
NAD N1N N N . -1.0959 -4.9106 0.3178
NAD C2N C CR16 . -0.0379 -5.6633 0.6517
NAD C1D C CH1 . -1.5719 -4.8804 -1.1622
NAD O4D O O2 . -1.3484 -3.6272 -1.9309
NAD C4D C CH1 . -2.1668 -3.7109 -3.0354
NAD C5D C CH2 . -2.4444 -2.3363 -3.602
NAD O5D O O2 . -1.347 -1.5451 -3.9358
NAD PN P P . -1.5662 -0.0959 -4.4972
NAD O1N O OP . -1.0974 -0.0374 -5.9333
NAD O2N O O . -3.035 0.2582 -4.431
NAD O3 O O2 . -0.744 0.9221 -3.6379
NAD PA P P . -0.3546 2.3201 -4.2438
NAD O1A O OP . -1.6084 3.2286 -4.2603
NAD O2A O O . 0.1652 2.1131 -5.6917
NAD O5B O O2 . 0.7742 2.9381 -3.3472
NAD C5B C CH2 . 0.4584 3.9355 -2.4289
NAD C4B C CH1 . 0.5056 3.5799 -0.9628
NAD O4B O O2 . 1.6648 4.0546 -0.3156
NAD C1B C CH1 . 1.361 4.0835 1.0286
NAD C2B C CH1 . -0.0848 4.4799 1.1094
NAD O2B O OH1 . -0.7347 3.7827 2.1075
NAD C3B C CH1 . -0.6372 4.1573 -0.2
NAD O3B O OH1 . -1.6585 3.2415 -0.0848
NAD N9A N N . 2.2055 4.9952 1.7726
NAD C8A C CR15 . 2.2653 6.3255 1.6131
NAD N7A N N . 3.1449 6.8137 2.4992
NAD C5A C CR56 . 3.5563 5.8132 3.2885
NAD C6A C CR6 . 4.5276 5.6879 4.29
NAD N6A N NC2 . 5.249 6.8437 4.7336
NAD N1A N N . 4.7981 4.4881 4.8196
NAD C2A C CR16 . 4.2084 3.3883 4.3291
NAD N3A N N . 3.3409 3.443 3.3085
NAD C4A C CR56 . 2.991 4.6313 2.7967
NAD C3D C CH1 . -3.4086 -4.4391 -2.5803
NAD O3D O OH1 . -3.9339 -5.1909 -3.5949
NAD C2D C CH1 . -2.9817 -5.297 -1.4587
NAD O2D O OH1 . -3.0403 -6.6279 -1.7966
NAD H1D H HCH1 . -2.1022 -4.2335 -0.6748
NAD H4D H HCH1 . -1.7309 -4.2424 -3.7186
NAD H4B H HCH1 . 0.4797 2.6144 -0.8821
NAD H1B H HCH1 . 1.4694 3.1891 1.3961
NAD H2B H HCH1 . -0.1583 5.4339 1.2721
NAD H3B H HCH1 . -0.9583 4.9641 -0.6299
NAD H3D H HCH1 . -4.0703 -3.8052 -2.2618
NAD H2D H HCH1 . -3.5406 -5.1319 -0.6798
NAD H71N H HNH2 . 2.8124 -5.2214 3.0642
NAD H72N H HNH2 . 3.3238 -6.6844 3.3588
NAD H4N H HCR6 . 0.0257 -5.0151 3.8693
NAD H5N H HCR6 . -1.834 -3.6797 3.2336
NAD H6N H HCR6 . -2.5483 -3.6886 0.9687
NAD H2N H HCR6 . 0.4339 -6.1535 -0.0382
NAD H51N H HCH2 . -2.9863 -2.4496 -4.4054
NAD H52N H HCH2 . -2.9761 -1.8462 -2.9472
NAD H51A H HCH2 . 1.0746 4.6774 -2.5729
NAD H52A H HCH2 . -0.4413 4.2479 -2.6305
NAD HO2A H HOH1 . -1.3952 4.2768 2.4313
NAD HO3A H HOH1 . -2.4311 3.6295 -0.2979
NAD H8A H HCR5 . 1.7602 6.8447 0.9688
NAD H61A H HNC2 . 6.0064 6.7434 5.2289
NAD H62A H HNC2 . 4.9986 7.6687 4.453
NAD H2A H HCR6 . 4.423 2.5251 4.7184
NAD HO3N H HOH1 . -4.7983 -4.9963 -3.694
NAD HO2N H HOH1 . -3.7579 -6.9926 -1.4326
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
NAD C7N N7N single 1.436 0.02
NAD O7N C7N double 1.225 0.02
NAD C3N C7N single 1.499 0.02
NAD C4N C3N aromatic 1.4 0.02
NAD C5N C4N aromatic 1.399 0.02
NAD C6N C5N aromatic 1.4 0.02
NAD N1N C6N aromatic 1.34 0.02
NAD C2N N1N aromatic 1.341 0.02
NAD C1D N1N single 1.555 0.02
NAD O4D C1D single 1.487 0.02
NAD C4D O4D single 1.377 0.02
NAD O5D C5D single 1.393 0.02
NAD PN O5D single 1.569 0.02
NAD O1N PN deloc 1.512 0.02
NAD O2N PN deloc 1.512 0.02
NAD O3 PN single 1.565 0.02
NAD PA O3 single 1.573 0.02
NAD O1A PA deloc 1.548 0.02
NAD O2A PA deloc 1.552 0.02
NAD O5B PA single 1.568 0.02
NAD C5B O5B single 1.392 0.02
NAD C4B C5B single 1.509 0.02
NAD O4B C4B single 1.41 0.02
NAD C1B O4B single 1.378 0.02
NAD O2B C2B single 1.38 0.02
NAD C3B C2B single 1.457 0.02
NAD O3B C3B single 1.377 0.02
NAD C2B C1B single 1.501 0.02
NAD N9A C1B single 1.448 0.02
NAD C8A N9A aromatic 1.341 0.02
NAD N7A C8A aromatic 1.341 0.02
NAD C5A N7A aromatic 1.339 0.02
NAD C6A C5A single 1.401 0.02
NAD N6A C6A single 1.433 0.02
NAD N1A C6A aromatic 1.339 0.02
NAD C2A N1A aromatic 1.341 0.02
NAD N3A C2A aromatic 1.341 0.02
NAD C4A N3A single 1.34 0.02
NAD C5D C4D single 1.513 0.02
NAD C3D C4D single 1.51 0.02
NAD O3D C3D single 1.368 0.02
NAD C2D C3D single 1.475 0.02
NAD O2D C2D single 1.374 0.02
NAD C3N C2N aromatic 1.399 0.02
NAD C1D C2D single 1.5 0.02
NAD C4B C3B single 1.49 0.02
NAD N9A C4A aromatic 1.341 0.02
NAD C5A C4A aromatic 1.399 0.02
NAD H1D C1D single 0.968 0.02
NAD H4D C4D single 0.969 0.02
NAD H4B C4B single 0.969 0.02
NAD H1B C1B single 0.973 0.02
NAD H2B C2B single 0.971 0.02
NAD H3B C3B single 0.969 0.02
NAD H3D C3D single 0.97 0.02
NAD H2D C2D single 0.973 0.02
NAD H71N N7N single 0.908 0.02
NAD H72N N7N single 0.914 0.02
NAD H4N C4N single 0.967 0.02
NAD H5N C5N single 0.971 0.02
NAD H6N C6N single 0.969 0.02
NAD H2N C2N single 0.969 0.02
NAD H51N C5D single 0.976 0.02
NAD H52N C5D single 0.976 0.02
NAD H51A C5B single 0.975 0.02
NAD H52A C5B single 0.973 0.02
NAD HO2A O2B single 0.886 0.02
NAD HO3A O3B single 0.89 0.02
NAD H8A C8A single 0.969 0.02
NAD H61A N6A single 0.911 0.02
NAD H62A N6A single 0.907 0.02
NAD H2A C2A single 0.971 0.02
NAD HO3N O3D single 0.892 0.02
NAD HO2N O2D single 0.883 0.02
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
NAD O7N C7N N7N 119.69 3.0
NAD C3N C7N N7N 119.75 3.0
NAD C4N C3N C7N 120.85 3.0
NAD C2N C3N C7N 120.84 3.0
NAD C3N C7N O7N 119.78 3.0
NAD C5N C4N C3N 119.44 3.0
NAD N1N C2N C3N 121.32 3.0
NAD C2N C3N C4N 118.19 3.0
NAD C6N C5N C4N 119.19 3.0
NAD N1N C6N C5N 120.28 3.0
NAD C2N N1N C6N 121.59 3.0
NAD C1D N1N C6N 119.08 3.0
NAD O4D C1D N1N 117.54 3.0
NAD C2D C1D N1N 118.07 3.0
NAD H1D C1D N1N 72.63 3.0
NAD C1D N1N C2N 119.31 3.0
NAD C4D O4D C1D 105.9 3.0
NAD C3D C2D C1D 105.11 3.0
NAD O2D C2D C1D 110.96 3.0
NAD H2D C2D C1D 109.55 3.0
NAD C2D C1D O4D 105.86 3.0
NAD H1D C1D O4D 77.26 3.0
NAD C5D C4D O4D 110.75 3.0
NAD C3D C4D O4D 106.04 3.0
NAD H4D C4D O4D 109.35 3.0
NAD O5D C5D C4D 117.47 3.0
NAD O3D C3D C4D 110.94 3.0
NAD C2D C3D C4D 105.77 3.0
NAD H3D C3D C4D 110.18 3.0
NAD PN O5D C5D 120.0 3.0
NAD C3D C4D C5D 113.6 3.0
NAD H4D C4D C5D 108.47 3.0
NAD O1N PN O5D 109.4 3.0
NAD O2N PN O5D 109.65 3.0
NAD O3 PN O5D 109.31 3.0
NAD PA O3 PN 119.78 3.0
NAD O2N PN O1N 109.49 3.0
NAD O3 PN O1N 109.47 3.0
NAD O3 PN O2N 109.5 3.0
NAD O1A PA O3 108.98 3.0
NAD O2A PA O3 108.89 3.0
NAD O5B PA O3 107.95 3.0
NAD C5B O5B PA 119.74 3.0
NAD O2A PA O1A 109.85 3.0
NAD O5B PA O1A 110.96 3.0
NAD O5B PA O2A 110.17 3.0
NAD C4B C5B O5B 117.7 3.0
NAD O4B C4B C5B 113.1 3.0
NAD C3B C4B C5B 112.45 3.0
NAD H4B C4B C5B 108.34 3.0
NAD C1B O4B C4B 105.88 3.0
NAD C2B C3B C4B 104.77 3.0
NAD O3B C3B C4B 110.73 3.0
NAD H3B C3B C4B 110.47 3.0
NAD C3B C4B O4B 105.37 3.0
NAD H4B C4B O4B 108.61 3.0
NAD C2B C1B O4B 105.68 3.0
NAD N9A C1B O4B 112.68 3.0
NAD H1B C1B O4B 108.93 3.0
NAD O2B C2B C1B 111.04 3.0
NAD C3B C2B C1B 104.97 3.0
NAD H2B C2B C1B 109.97 3.0
NAD C8A N9A C1B 126.1 3.0
NAD C4A N9A C1B 124.26 3.0
NAD O3B C3B C2B 110.69 3.0
NAD H3B C3B C2B 109.87 3.0
NAD N9A C1B C2B 111.57 3.0
NAD H1B C1B C2B 109.25 3.0
NAD C3B C2B O2B 111.07 3.0
NAD H2B C2B O2B 109.86 3.0
NAD H2B C2B C3B 109.84 3.0
NAD H4B C4B C3B 108.83 3.0
NAD H3B C3B O3B 110.2 3.0
NAD H1B C1B N9A 108.64 3.0
NAD N7A C8A N9A 108.17 3.0
NAD N3A C4A N9A 133.24 3.0
NAD C5A C4A N9A 106.01 3.0
NAD C4A N9A C8A 109.51 3.0
NAD C5A N7A C8A 108.6 3.0
NAD C6A C5A N7A 134.53 3.0
NAD C4A C5A N7A 107.45 3.0
NAD N6A C6A C5A 119.89 3.0
NAD N1A C6A C5A 120.2 3.0
NAD N3A C4A C5A 120.61 3.0
NAD C4A C5A C6A 117.12 3.0
NAD C2A N1A C6A 120.09 3.0
NAD N1A C6A N6A 119.91 3.0
NAD N3A C2A N1A 121.98 3.0
NAD C4A N3A C2A 119.72 3.0
NAD H4D C4D C3D 108.54 3.0
NAD O2D C2D C3D 111.34 3.0
NAD H2D C2D C3D 110.11 3.0
NAD C2D C3D O3D 110.82 3.0
NAD H3D C3D O3D 109.92 3.0
NAD H3D C3D C2D 109.13 3.0
NAD H1D C1D C2D 76.72 3.0
NAD H2D C2D O2D 109.68 3.0
NAD H71N N7N C7N 120.01 3.0
NAD H72N N7N C7N 120.03 3.0
NAD H4N C4N C3N 120.31 3.0
NAD H2N C2N C3N 119.28 3.0
NAD H5N C5N C4N 120.33 3.0
NAD H4N C4N C5N 120.2 3.0
NAD H6N C6N C5N 119.85 3.0
NAD H5N C5N C6N 120.37 3.0
NAD H6N C6N N1N 119.84 3.0
NAD H2N C2N N1N 119.4 3.0
NAD H51N C5D C4D 107.75 3.0
NAD H52N C5D C4D 107.76 3.0
NAD H51N C5D O5D 107.83 3.0
NAD H52N C5D O5D 107.75 3.0
NAD H51A C5B O5B 107.72 3.0
NAD H52A C5B O5B 107.63 3.0
NAD H51A C5B C4B 107.63 3.0
NAD H52A C5B C4B 107.8 3.0
NAD HO2A O2B C2B 109.48 3.0
NAD HO3A O3B C3B 109.5 3.0
NAD H8A C8A N9A 125.95 3.0
NAD H8A C8A N7A 125.88 3.0
NAD H61A N6A C6A 119.89 3.0
NAD H62A N6A C6A 119.94 3.0
NAD H2A C2A N1A 119.03 3.0
NAD H2A C2A N3A 118.98 3.0
NAD HO3N O3D C3D 109.56 3.0
NAD HO2N O2D C2D 109.46 3.0
NAD H72N N7N H71N 119.96 3.0
NAD H52N C5D H51N 107.96 3.0
NAD H52A C5B H51A 108.02 3.0
NAD H62A N6A H61A 119.89 3.0
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
NAD CONST_01 C6N C5N C4N C3N 0.0 0.0 0
NAD CONST_02 C6N N1N C2N C3N 0.0 0.0 0
NAD CONST_03 N1N C2N C3N C4N -0.0 0.0 0
NAD CONST_04 N1N C6N C5N C4N -0.0 0.0 0
NAD CONST_05 C2N C3N C4N C5N 0.0 0.0 0
NAD CONST_06 C2N N1N C6N C5N -0.0 0.0 0
NAD CONST_07 C5A N7A C8A N9A -5.03 0.0 0
NAD CONST_08 C2A N3A C4A N9A 177.22 0.0 0
NAD CONST_09 N7A C5A C4A N9A -3.25 0.0 0
NAD CONST_10 C6A C5A C4A N9A -173.93 0.0 0
NAD CONST_11 N3A C4A N9A C8A -175.42 0.0 0
NAD CONST_12 C5A C4A N9A C8A 0.19 0.0 0
NAD CONST_13 C6A C5A N7A C8A 173.44 0.0 0
NAD CONST_14 C4A C5A N7A C8A 5.11 0.0 0
NAD CONST_15 C4A N9A C8A N7A 2.95 0.0 0
NAD CONST_16 N1A C6A C5A N7A -173.23 0.0 0
NAD CONST_17 N3A C4A C5A N7A 173.04 0.0 0
NAD CONST_18 C2A N1A C6A C5A 4.68 0.0 0
NAD CONST_19 C2A N3A C4A C5A 2.12 0.0 0
NAD CONST_20 N3A C4A C5A C6A 2.36 0.0 0
NAD CONST_21 N3A C2A N1A C6A -0.0 0.0 0
NAD CONST_22 C4A C5A C6A N1A -5.75 0.0 0
NAD CONST_23 C4A N3A C2A N1A -3.45 0.0 0
NAD CONST_24 C5N C4N C3N C7N -176.04 0.0 0
NAD CONST_25 N1N C2N C3N C7N 176.04 0.0 0
NAD CONST_26 C1D N1N C2N C3N -178.66 0.0 0
NAD CONST_27 C1D N1N C6N C5N 178.66 0.0 0
NAD CONST_28 N7A C8A N9A C1B 178.96 0.0 0
NAD CONST_29 N3A C4A N9A C1B 8.47 0.0 0
NAD CONST_30 C5A C4A N9A C1B -175.91 0.0 0
NAD CONST_31 N6A C6A C5A N7A 5.75 0.0 0
NAD CONST_32 C4A C5A C6A N6A 173.23 0.0 0
NAD CONST_33 C2A N1A C6A N6A -174.3 0.0 0
NAD CONST_34 H5N C5N C4N C3N -176.19 0.0 0
NAD CONST_35 H2N C2N C3N C4N 179.23 0.0 0
NAD CONST_36 H6N C6N C5N C4N 178.14 0.0 0
NAD CONST_37 H4N C4N C5N C6N 177.37 0.0 0
NAD CONST_38 H2N C2N N1N C6N -179.23 0.0 0
NAD CONST_39 H5N C5N C6N N1N 176.19 0.0 0
NAD CONST_40 H6N C6N N1N C2N -178.14 0.0 0
NAD CONST_41 H4N C4N C3N C2N -177.36 0.0 0
NAD CONST_42 H6N C6N N1N C1D 0.52 0.0 0
NAD CONST_43 H2N C2N N1N C1D 2.11 0.0 0
NAD CONST_44 H8A C8A N9A C1B -1.04 0.0 0
NAD CONST_45 H8A C8A N7A C5A 174.97 0.0 0
NAD CONST_46 H2A C2A N1A C6A 179.35 0.0 0
NAD CONST_47 H2A C2A N3A C4A 177.21 0.0 0
NAD CONST_48 H8A C8A N9A C4A -177.06 0.0 0
NAD Var_01 C4N C3N C7N N7N -60.45 30.0 2
NAD Var_02 C2N C3N C7N N7N 123.61 30.0 2
NAD Var_03 C4N C3N C7N O7N 109.42 30.0 2
NAD Var_04 C2N C3N C7N O7N -66.52 30.0 2
NAD Var_05 O4D C1D N1N C6N 71.89 30.0 2
NAD Var_06 C2D C1D N1N C6N -56.95 30.0 2
NAD Var_07 H1D C1D N1N C6N 6.96 30.0 2
NAD Var_08 C4D O4D C1D N1N -163.43 30.0 0
NAD Var_09 C3D C2D C1D N1N 145.35 30.0 0
NAD Var_10 O2D C2D C1D N1N -94.17 30.0 0
NAD Var_11 H2D C2D C1D N1N 27.07 30.0 0
NAD Var_12 O4D C1D N1N C2N -109.41 30.0 2
NAD Var_13 C2D C1D N1N C2N 121.74 30.0 2
NAD Var_14 H1D C1D N1N C2N -174.34 30.0 2
NAD Var_15 C5D C4D O4D C1D 158.18 30.0 0
NAD Var_16 C3D C4D O4D C1D 34.51 30.0 0
NAD Var_17 H4D C4D O4D C1D -82.34 30.0 0
NAD Var_18 C4D C3D C2D C1D 8.68 30.0 0
NAD Var_19 O3D C3D C2D C1D 128.99 30.0 0
NAD Var_20 H3D C3D C2D C1D -109.83 30.0 0
NAD Var_21 C3D C2D C1D O4D 11.24 30.0 0
NAD Var_22 O2D C2D C1D O4D 131.71 30.0 0
NAD Var_23 H2D C2D C1D O4D -107.05 30.0 0
NAD Var_24 O5D C5D C4D O4D 55.17 30.0 1
NAD Var_25 O3D C3D C4D O4D -147.59 30.0 0
NAD Var_26 C2D C3D C4D O4D -27.36 30.0 0
NAD Var_27 H3D C3D C4D O4D 90.45 30.0 0
NAD Var_28 C2D C1D O4D C4D -29.03 30.0 0
NAD Var_29 H1D C1D O4D C4D -101.02 30.0 0
NAD Var_30 PN O5D C5D C4D -178.58 30.0 1
NAD Var_31 O2D C2D C3D C4D -111.54 30.0 0
NAD Var_32 H2D C2D C3D C4D 126.58 30.0 0
NAD Var_33 O1N PN O5D C5D -113.64 30.0 2
NAD Var_34 O2N PN O5D C5D 6.44 30.0 2
NAD Var_35 O3 PN O5D C5D 126.49 30.0 2
NAD Var_36 O3D C3D C4D C5D 90.54 30.0 0
NAD Var_37 C2D C3D C4D C5D -149.23 30.0 0
NAD Var_38 H3D C3D C4D C5D -31.42 30.0 0
NAD Var_39 C3D C4D C5D O5D 174.38 30.0 3
NAD Var_40 H4D C4D C5D O5D -64.84 30.0 3
NAD Var_41 PA O3 PN O5D 158.06 30.0 1
NAD Var_42 O1A PA O3 PN 75.1 30.0 1
NAD Var_43 O2A PA O3 PN -44.71 30.0 1
NAD Var_44 O5B PA O3 PN -164.31 30.0 1
NAD Var_45 PA O3 PN O1N 38.24 30.0 1
NAD Var_46 PA O3 PN O2N -81.8 30.0 1
NAD Var_47 C5B O5B PA O3 -102.14 30.0 2
NAD Var_48 C4B C5B O5B PA 109.32 30.0 1
NAD Var_49 C5B O5B PA O1A 17.21 30.0 2
NAD Var_50 C5B O5B PA O2A 139.08 30.0 2
NAD Var_51 O4B C4B C5B O5B 102.42 30.0 2
NAD Var_52 C3B C4B C5B O5B -138.37 30.0 2
NAD Var_53 H4B C4B C5B O5B -18.04 30.0 2
NAD Var_54 C1B O4B C4B C5B 159.39 30.0 0
NAD Var_55 C2B C3B C4B C5B -145.35 30.0 0
NAD Var_56 O3B C3B C4B C5B 95.29 30.0 0
NAD Var_57 H3B C3B C4B C5B -27.08 30.0 0
NAD Var_58 C2B C1B O4B C4B -35.7 30.0 0
NAD Var_59 N9A C1B O4B C4B -157.78 30.0 0
NAD Var_60 H1B C1B O4B C4B 81.57 30.0 0
NAD Var_61 O2B C2B C3B C4B -119.47 30.0 0
NAD Var_62 C1B C2B C3B C4B 0.62 30.0 0
NAD Var_63 H2B C2B C3B C4B 118.8 30.0 0
NAD Var_64 C2B C3B C4B O4B -21.72 30.0 0
NAD Var_65 O3B C3B C4B O4B -141.09 30.0 0
NAD Var_66 H3B C3B C4B O4B 96.55 30.0 0
NAD Var_67 O2B C2B C1B O4B 141.31 30.0 0
NAD Var_68 C3B C2B C1B O4B 21.21 30.0 0
NAD Var_69 H2B C2B C1B O4B -96.88 30.0 0
NAD Var_70 C8A N9A C1B O4B 63.53 30.0 1
NAD Var_71 C4A N9A C1B O4B -121.01 30.0 1
NAD Var_72 C3B C4B O4B C1B 36.17 30.0 0
NAD Var_73 H4B C4B O4B C1B -80.3 30.0 0
NAD Var_74 O3B C3B C2B C1B 120.01 30.0 0
NAD Var_75 H3B C3B C2B C1B -118.05 30.0 0
NAD Var_76 H4B C4B C3B C2B 94.61 30.0 0
NAD Var_77 C8A N9A C1B C2B -55.17 30.0 1
NAD Var_78 C4A N9A C1B C2B 120.29 30.0 1
NAD Var_79 O3B C3B C2B O2B -0.07 30.0 0
NAD Var_80 H3B C3B C2B O2B 121.86 30.0 0
NAD Var_81 N9A C1B C2B O2B -95.89 30.0 0
NAD Var_82 H1B C1B C2B O2B 24.25 30.0 0
NAD Var_83 N9A C1B C2B C3B 144.01 30.0 0
NAD Var_84 H1B C1B C2B C3B -95.85 30.0 0
NAD Var_85 H2B C2B C3B O3B -121.81 30.0 0
NAD Var_86 H4B C4B C3B O3B -24.76 30.0 0
NAD Var_87 H2B C2B C1B N9A 25.91 30.0 0
NAD Var_88 H1B C1B N9A C8A -175.66 30.0 2
NAD Var_89 H1B C1B N9A C4A -0.21 30.0 2
NAD Var_90 H1D C1D C2D C3D 83.62 30.0 0
NAD Var_91 H4D C4D C3D O3D -30.2 30.0 0
NAD Var_92 O2D C2D C3D O3D 8.77 30.0 0
NAD Var_93 H2D C2D C3D O3D -113.1 30.0 0
NAD Var_94 H4D C4D C3D C2D 90.03 30.0 0
NAD Var_95 H3D C3D C2D O2D 129.95 30.0 0
NAD Var_96 H1D C1D C2D O2D -155.91 30.0 0
NAD Var_97 H2D C2D C1D H1D -34.67 30.0 0
NAD Var_98 H3D C3D C4D H4D -152.16 30.0 0
NAD Var_99 H3B C3B C4B H4B -147.12 30.0 0
NAD Var_100 H2B C2B C1B H1B 146.05 30.0 0
NAD Var_101 H3B C3B C2B H2B 0.13 30.0 0
NAD Var_102 H2D C2D C3D H3D 8.08 30.0 0
NAD Var_103 HO2N O2D C2D C1D 140.32 30.0 3
NAD Var_104 H51N C5D C4D O4D 177.09 30.0 1
NAD Var_105 H52N C5D C4D O4D -66.65 30.0 1
NAD Var_106 HO3N O3D C3D C4D -127.76 30.0 3
NAD Var_107 H51N C5D O5D PN 59.54 30.0 3
NAD Var_108 H52N C5D O5D PN -56.75 30.0 3
NAD Var_109 H51A C5B O5B PA -128.88 30.0 1
NAD Var_110 H52A C5B O5B PA -12.63 30.0 1
NAD Var_111 HO3A O3B C3B C4B -132.32 30.0 3
NAD Var_112 H51A C5B C4B O4B -19.42 30.0 3
NAD Var_113 H52A C5B C4B O4B -135.71 30.0 3
NAD Var_114 HO2A O2B C2B C1B 150.38 30.0 3
NAD Var_115 HO3A O3B C3B C2B 111.95 30.0 3
NAD Var_116 HO2A O2B C2B C3B -93.21 30.0 3
NAD Var_117 H51A C5B C4B C3B 99.79 30.0 3
NAD Var_118 H52A C5B C4B C3B -16.5 30.0 3
NAD Var_119 H61A N6A C6A C5A -165.36 30.0 2
NAD Var_120 H62A N6A C6A C5A 8.59 30.0 2
NAD Var_121 H61A N6A C6A N1A 13.63 30.0 2
NAD Var_122 H62A N6A C6A N1A -172.43 30.0 2
NAD Var_123 H51N C5D C4D C3D -63.7 30.0 1
NAD Var_124 H52N C5D C4D C3D 52.56 30.0 1
NAD Var_125 HO2N O2D C2D C3D -102.97 30.0 3
NAD Var_126 HO3N O3D C3D C2D 115.05 30.0 3
NAD Var_127 H51N C5D C4D H4D 57.08 30.0 1
NAD Var_128 H52N C5D C4D H4D 173.34 30.0 1
NAD Var_129 H51A C5B C4B H4B -139.88 30.0 3
NAD Var_130 H52A C5B C4B H4B 103.83 30.0 3
NAD Var_131 HO2A O2B C2B H2B 28.52 30.0 3
NAD Var_132 HO3A O3B C3B H3B -9.8 30.0 3
NAD Var_133 HO3N O3D C3D H3D -5.66 30.0 3
NAD Var_134 HO2N O2D C2D H2D 19.15 30.0 3
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
NAD plan-1 C6A 0.02
NAD plan-1 N6A 0.05
NAD plan-1 H61A 0.1
NAD plan-1 H62A 0.1
NAD plan-2 C7N 0.05
NAD plan-2 C3N 0.02
NAD plan-2 C4N 0.02
NAD plan-2 C5N 0.02
NAD plan-2 C6N 0.02
NAD plan-2 N1N 0.02
NAD plan-2 C2N 0.02
NAD plan-2 C1D 0.05
NAD plan-2 H4N 0.05
NAD plan-2 H5N 0.05
NAD plan-2 H6N 0.05
NAD plan-2 H2N 0.05
NAD plan-3 C1B 0.05
NAD plan-3 N9A 0.05
NAD plan-3 C8A 0.02
NAD plan-3 N7A 0.05
NAD plan-3 C5A 0.02
NAD plan-3 C6A 0.02
NAD plan-3 N6A 0.05
NAD plan-3 N1A 0.02
NAD plan-3 C2A 0.02
NAD plan-3 N3A 0.02
NAD plan-3 C4A 0.02
NAD plan-3 H8A 0.05
NAD plan-3 H2A 0.05
NAD plan-4 N7N 0.1
NAD plan-4 C7N 0.05
NAD plan-4 O7N 0.1
NAD plan-4 C3N 0.02
NAD plan-4 H71N 0.1
NAD plan-4 H72N 0.1
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
NAD chir_01 C1D N1N C2D O4D negativ
NAD chir_02 C4D O4D C5D C3D positiv
NAD chir_03 PA O1A O2A O5B negativ
NAD chir_04 C4B C5B C3B O4B positiv
NAD chir_05 C1B O4B C2B N9A positiv
NAD chir_06 C2B C1B O2B C3B positiv
NAD chir_07 C3B C2B C4B O3B negativ
NAD chir_08 C3D C4D O3D C2D negativ
NAD chir_09 C2D C3D C1D O2D positiv
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