# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 16 10:43:31 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(CN2C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C2)c1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DZD  DZD  5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine  ligand  75  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DZD  O68   O  O      0  -0.489   6.8333  22.5354   7.9702
 DZD  C66   C  C      0   0.446   7.8124  22.7561   8.6752
 DZD  N67   N  NH2    0  -0.858   8.9986  22.1568   8.5177
 DZD  C64   C  C      0  -0.019   7.7380  23.7525   9.7897
 DZD  C63   C  C1     0  -0.278   8.8088  24.5824  10.1196
 DZD  C62   C  C1     0  -0.234   8.6710  25.5148  11.1353
 DZD  C61   C  C1     0  -0.309   7.4787  25.6067  11.8453
 DZD  C65   C  C1     0  -0.314   6.5465  23.8670  10.4924
 DZD  C60   C  C      0   0.131   6.4087  24.7780  11.5342
 DZD  C59   C  CH2    0  -0.352   5.1332  24.7771  12.3350
 DZD  N47   N  NT     0  -0.420   5.0367  23.5433  13.0756
 DZD  C48   C  CH2    0  -0.297   3.7388  23.1975  13.6036
 DZD  C49   C  CH1    0   0.049   4.0356  21.9405  14.4209
 DZD  O50   O  OH1    0  -0.670   3.1290  21.8572  15.4935
 DZD  C46   C  CH2    0  -0.284   5.9307  23.4357  14.2106
 DZD  C45   C  CH1    0  -0.314   5.5246  22.0979  14.8274
 DZD  C38   C  CH2    0  -0.138   6.3711  20.9588  14.2836
 DZD  O35   O  O2     0  -0.623   7.6881  21.1037  14.7634
 DZD  P34   P  P      0   1.281   8.9655  20.3464  14.0216
 DZD  O36   O  O      0  -0.797   8.4945  19.0149  13.4968
 DZD  O37   O  OP    -1  -0.787  10.0705  20.4316  15.0340
 DZD  C31   C  CH2    0  -1.033   9.2921  21.4802  12.6065
 DZD  P30   P  P      0   1.306  10.9644  21.3929  11.8640
 DZD  O32   O  OP    -1  -0.771  12.0050  21.8882  12.8191
 DZD  O33   O  O      0  -0.780  10.9238  21.9844  10.4649
 DZD  O29   O  O2     0  -0.622  11.2240  19.7640  11.7138
 DZD  C20   C  CH2    0  -0.168  10.5005  19.0089  10.7692
 DZD  C17   C  CH1    0  -0.043  11.4699  18.1912   9.9230
 DZD  C18   C  CH1    0  -0.027  12.3534  19.0220   8.9870
 DZD  O21   O  OH1    0  -0.659  13.6362  18.4883   8.7894
 DZD  C19   C  CH1    0  -0.038  11.4962  19.0509   7.7212
 DZD  O20   O  OH1    0  -0.644  12.2364  19.3372   6.5782
 DZD  C15   C  CH1    0   0.174  10.8708  17.6487   7.7332
 DZD  O16   O  O2     0  -0.492  10.7031  17.3168   9.0834
 DZD  N9    N  NR5    0  -0.543   9.6024  17.5624   7.0527
 DZD  C3    C  CR56   0   0.489   9.2972  16.7536   5.9933
 DZD  C2    C  CR56   0  -0.010   7.9665  17.0157   5.7083
 DZD  N7    N  N      0  -0.446   7.4578  17.9526   6.5711
 DZD  C8    C  CR15   0   0.107   8.4541  18.2497   7.3495
 DZD  C1    C  CR6    0   0.458   7.4054  16.3035   4.6324
 DZD  N10   N  NH2    0  -0.816   6.1371  16.4549   4.2487
 DZD  N6    N  N      0  -0.471   8.1879  15.4369   3.9790
 DZD  C5    C  CR16   0   0.045   9.4506  15.2843   4.3691
 DZD  N4    N  N      0  -0.455  10.0870  15.8941   5.3541
 DZD  HN67  H  HNH2   0   0.440   9.7193  22.1429   9.2580
 DZD  HN6A  H  HNH2   0   0.389   9.0782  21.4698   7.7845
 DZD  H63   H  H      0   0.251   9.7417  24.5168   9.5761
 DZD  H62   H  H      0   0.254   9.4982  26.1674  11.3831
 DZD  H61   H  H      0   0.252   7.3847  26.3213  12.6549
 DZD  H65   H  H      0   0.246   5.7142  23.2194  10.2433
 DZD  H59   H  HCH2   0   0.216   5.0875  25.6651  12.9866
 DZD  H59A  H  HCH2   0   0.249   4.2774  24.8393  11.6573
 DZD  H48   H  HCH2   0   0.193   3.3298  23.9749  14.2729
 DZD  H48A  H  HCH2   0   0.239   3.0148  23.0310  12.8030
 DZD  H49   H  HCH1   0   0.210   3.9347  21.0603  13.7698
 DZD  HO50  H  HOH1   0   0.448   3.2806  21.0253  15.9517
 DZD  H46   H  HCH2   0   0.245   6.9776  23.4650  13.9023
 DZD  H46A  H  HCH2   0   0.200   5.7764  24.2629  14.9244
 DZD  H45   H  HCH1   0   0.242   5.6121  22.1196  15.9170
 DZD  H38   H  HCH2   0   0.206   5.9459  19.9973  14.5984
 DZD  H38A  H  HCH2   0   0.191   6.3277  20.9804  13.1860
 DZD  H31   H  HCH2   0   0.255   8.5405  21.3103  11.8306
 DZD  H31A  H  HCH2   0   0.262   9.1617  22.5168  12.9335
 DZD  H20   H  HCH2   0   0.231   9.8208  18.3298  11.2895
 DZD  H20A  H  HCH2   0   0.203   9.8856  19.6393  10.1167
 DZD  H17   H  HCH1   0   0.253  12.0931  17.5807  10.5846
 DZD  H18   H  HCH1   0   0.268  12.5023  20.0294   9.3779
 DZD  HO21  H  HOH1   0   0.451  13.5819  17.5766   8.4836
 DZD  H19   H  HCH1   0   0.243  10.7019  19.7910   7.8854
 DZD  HO20  H  HOH1   0   0.460  11.6272  19.5211   5.8557
 DZD  H15   H  HCH1   0   0.257  11.5304  16.9369   7.2221
 DZD  H8    H  HCR5   0   0.301   8.4109  18.9589   8.1631
 DZD  HN10  H  HNH2   0   0.411   5.5326  17.1197   4.6987
 DZD  HN1A  H  HNH2   0   0.402   5.7828  15.9463   3.4570
 DZD  H5    H  HCR6   0   0.250  10.0297  14.5648   3.7998

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
_chem_comp_bond.value_dist_neutron
 DZD  C66  O68   double    1.227  0.020  1.227
 DZD  N67  C66   single    1.338  0.020  1.338
 DZD  C66  C64   single    1.497  0.020  1.497
 DZD  N67  HN67  single    0.860  0.020  1.020
 DZD  N67  HN6A  single    0.860  0.020  1.020
 DZD  C63  C64   aromatic  1.394  0.020  1.394
 DZD  C64  C65   aromatic  1.388  0.020  1.388
 DZD  C63  C62   aromatic  1.386  0.020  1.386
 DZD  C63  H63   single    0.930  0.020  1.080
 DZD  C62  C61   aromatic  1.391  0.020  1.391
 DZD  C62  H62   single    0.930  0.020  1.080
 DZD  C61  C60   aromatic  1.389  0.020  1.389
 DZD  C61  H61   single    0.930  0.020  1.080
 DZD  C65  C60   aromatic  1.391  0.020  1.391
 DZD  C65  H65   single    0.930  0.020  1.080
 DZD  C60  C59   single    1.506  0.020  1.506
 DZD  C59  N47   single    1.442  0.020  1.442
 DZD  C59  H59   single    0.970  0.020  1.090
 DZD  C59  H59A  single    0.970  0.020  1.090
 DZD  C46  N47   single    1.449  0.020  1.449
 DZD  N47  C48   single    1.443  0.020  1.443
 DZD  C48  C49   single    1.528  0.020  1.528
 DZD  C48  H48   single    0.970  0.020  1.090
 DZD  C48  H48A  single    0.970  0.020  1.090
 DZD  C45  C49   single    1.552  0.020  1.552
 DZD  C49  O50   single    1.407  0.020  1.407
 DZD  C49  H49   single    0.970  0.020  1.090
 DZD  O50  HO50  single    0.850  0.020  0.980
 DZD  C46  C45   single    1.528  0.020  1.528
 DZD  C46  H46   single    0.970  0.020  1.090
 DZD  C46  H46A  single    0.970  0.020  1.090
 DZD  C38  C45   single    1.520  0.020  1.520
 DZD  C45  H45   single    0.970  0.020  1.090
 DZD  O35  C38   single    1.409  0.020  1.409
 DZD  C38  H38   single    0.970  0.020  1.090
 DZD  C38  H38A  single    0.970  0.020  1.090
 DZD  P34  O35   single    1.660  0.020  1.660
 DZD  O36  P34   deloc     1.507  0.020  1.507
 DZD  C31  P34   single    1.842  0.020  1.842
 DZD  P34  O37   deloc     1.501  0.020  1.501
 DZD  P30  C31   single    1.832  0.020  1.832
 DZD  C31  H31   single    0.970  0.020  1.090
 DZD  C31  H31A  single    0.970  0.020  1.090
 DZD  O33  P30   deloc     1.519  0.020  1.519
 DZD  O29  P30   single    1.656  0.020  1.656
 DZD  P30  O32   deloc     1.497  0.020  1.497
 DZD  C20  O29   single    1.409  0.020  1.409
 DZD  C17  C20   single    1.525  0.020  1.525
 DZD  C20  H20   single    0.970  0.020  1.090
 DZD  C20  H20A  single    0.970  0.020  1.090
 DZD  O16  C17   single    1.434  0.020  1.434
 DZD  C18  C17   single    1.532  0.020  1.532
 DZD  C17  H17   single    0.970  0.020  1.090
 DZD  C19  C18   single    1.529  0.020  1.529
 DZD  C18  O21   single    1.403  0.020  1.403
 DZD  C18  H18   single    0.970  0.020  1.090
 DZD  O21  HO21  single    0.850  0.020  0.980
 DZD  C15  C19   single    1.535  0.020  1.535
 DZD  O20  C19   single    1.392  0.020  1.392
 DZD  C19  H19   single    0.970  0.020  1.090
 DZD  O20  HO20  single    0.850  0.020  0.980
 DZD  N9   C15   single    1.442  0.020  1.442
 DZD  C15  O16   single    1.400  0.020  1.400
 DZD  C15  H15   single    0.970  0.020  1.090
 DZD  C3   N9    aromatic  1.367  0.020  1.367
 DZD  C8   N9    aromatic  1.371  0.020  1.371
 DZD  C2   C3    aromatic  1.386  0.020  1.386
 DZD  C3   N4    aromatic  1.331  0.020  1.331
 DZD  C1   C2    aromatic  1.407  0.020  1.407
 DZD  C2   N7    aromatic  1.371  0.020  1.371
 DZD  N7   C8    aromatic  1.299  0.020  1.299
 DZD  C8   H8    single    0.930  0.020  1.080
 DZD  N10  C1    single    1.334  0.020  1.334
 DZD  C1   N6    aromatic  1.338  0.020  1.338
 DZD  N10  HN10  single    0.860  0.020  1.020
 DZD  N10  HN1A  single    0.860  0.020  1.020
 DZD  N6   C5    aromatic  1.330  0.020  1.330
 DZD  C5   N4    aromatic  1.322  0.020  1.322
 DZD  C5   H5    single    0.930  0.020  1.080

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
 DZD  C64   C66  N67   115.46  3.000
 DZD  C64   C66  O68   120.53  3.000
 DZD  N67   C66  O68   124.01  3.000
 DZD  HN6A  N67  HN67  117.19  3.000
 DZD  HN6A  N67  C66   117.44  3.000
 DZD  HN67  N67  C66   122.68  3.000
 DZD  C65   C64  C63   119.36  3.000
 DZD  C65   C64  C66   118.33  3.000
 DZD  C63   C64  C66   122.29  3.000
 DZD  H63   C63  C62   119.67  3.000
 DZD  H63   C63  C64   120.49  3.000
 DZD  C62   C63  C64   119.83  3.000
 DZD  H62   C62  C61   119.90  3.000
 DZD  H62   C62  C63   119.83  3.000
 DZD  C61   C62  C63   120.27  3.000
 DZD  H61   C61  C60   119.60  3.000
 DZD  H61   C61  C62   119.95  3.000
 DZD  C60   C61  C62   120.44  3.000
 DZD  H65   C65  C60   119.18  3.000
 DZD  H65   C65  C64   119.58  3.000
 DZD  C60   C65  C64   121.22  3.000
 DZD  C59   C60  C65   118.81  3.000
 DZD  C59   C60  C61   122.26  3.000
 DZD  C65   C60  C61   118.84  3.000
 DZD  H59A  C59  H59   106.74  3.000
 DZD  H59A  C59  N47   108.34  3.000
 DZD  H59   C59  N47   112.51  3.000
 DZD  H59A  C59  C60   109.47  3.000
 DZD  H59   C59  C60   110.43  3.000
 DZD  N47   C59  C60   109.28  3.000
 DZD  C46   N47  C48   104.51  3.000
 DZD  C48   N47  C59   116.94  3.000
 DZD  C46   N47  C59   115.12  3.000
 DZD  H48A  C48  H48   107.83  3.000
 DZD  H48A  C48  C49   113.29  3.000
 DZD  H48   C48  C49   109.07  3.000
 DZD  H48A  C48  N47   111.37  3.000
 DZD  H48   C48  N47   112.71  3.000
 DZD  C49   C48  N47   102.59  3.000
 DZD  H49   C49  C45   108.93  3.000
 DZD  H49   C49  O50   110.18  3.000
 DZD  C45   C49  O50   115.13  3.000
 DZD  H49   C49  C48   108.90  3.000
 DZD  O50   C49  C48   109.35  3.000
 DZD  C45   C49  C48   104.07  3.000
 DZD  HO50  O50  C49   108.23  3.000
 DZD  H46A  C46  H46   107.26  3.000
 DZD  H46A  C46  C45   110.98  3.000
 DZD  H46   C46  C45   113.09  3.000
 DZD  H46A  C46  N47   111.40  3.000
 DZD  H46   C46  N47   111.62  3.000
 DZD  C45   C46  N47   102.55  3.000
 DZD  H45   C45  C38   109.08  3.000
 DZD  H45   C45  C46   111.32  3.000
 DZD  C38   C45  C46   111.33  3.000
 DZD  H45   C45  C49   109.87  3.000
 DZD  C38   C45  C49   111.39  3.000
 DZD  C46   C45  C49   103.77  3.000
 DZD  H38A  C38  H38   106.77  3.000
 DZD  H38A  C38  O35   112.03  3.000
 DZD  H38   C38  O35   110.76  3.000
 DZD  H38A  C38  C45   108.71  3.000
 DZD  H38   C38  C45   109.77  3.000
 DZD  O35   C38  C45   108.76  3.000
 DZD  P34   O35  C38   121.34  3.000
 DZD  C31   P34  O37   110.65  3.000
 DZD  O37   P34  O36   121.01  3.000
 DZD  C31   P34  O36   109.37  3.000
 DZD  O37   P34  O35   103.84  3.000
 DZD  C31   P34  O35   101.47  3.000
 DZD  O36   P34  O35   108.56  3.000
 DZD  H31A  C31  H31   106.09  3.000
 DZD  H31A  C31  P30   105.96  3.000
 DZD  H31   C31  P30   109.42  3.000
 DZD  H31A  C31  P34   109.40  3.000
 DZD  H31   C31  P34   109.12  3.000
 DZD  P30   C31  P34   116.35  3.000
 DZD  O29   P30  O33   107.67  3.000
 DZD  O29   P30  O32   105.92  3.000
 DZD  O33   P30  O32   118.51  3.000
 DZD  O32   P30  C31   111.12  3.000
 DZD  O29   P30  C31   103.11  3.000
 DZD  O33   P30  C31   109.29  3.000
 DZD  C20   O29  P30   120.48  3.000
 DZD  H20A  C20  H20   106.98  3.000
 DZD  H20A  C20  C17   109.56  3.000
 DZD  H20   C20  C17   109.06  3.000
 DZD  H20A  C20  O29   112.26  3.000
 DZD  H20   C20  O29   109.46  3.000
 DZD  C17   C20  O29   109.45  3.000
 DZD  H17   C17  O16   108.54  3.000
 DZD  H17   C17  C18   110.08  3.000
 DZD  O16   C17  C18   106.33  3.000
 DZD  H17   C17  C20   109.00  3.000
 DZD  C18   C17  C20   114.51  3.000
 DZD  O16   C17  C20   108.18  3.000
 DZD  H18   C18  C19   110.84  3.000
 DZD  H18   C18  O21   106.07  3.000
 DZD  C19   C18  O21   113.78  3.000
 DZD  H18   C18  C17   111.13  3.000
 DZD  O21   C18  C17   114.01  3.000
 DZD  C19   C18  C17   101.11  3.000
 DZD  HO21  O21  C18   110.68  3.000
 DZD  H19   C19  C15   108.65  3.000
 DZD  H19   C19  O20   111.65  3.000
 DZD  C15   C19  O20   114.26  3.000
 DZD  H19   C19  C18   107.13  3.000
 DZD  O20   C19  C18   112.68  3.000
 DZD  C15   C19  C18   101.81  3.000
 DZD  HO20  O20  C19   108.61  3.000
 DZD  H15   C15  N9    105.68  3.000
 DZD  H15   C15  O16   111.55  3.000
 DZD  N9    C15  O16   109.60  3.000
 DZD  H15   C15  C19   110.13  3.000
 DZD  O16   C15  C19   105.83  3.000
 DZD  N9    C15  C19   114.16  3.000
 DZD  C15   O16  C17   110.84  3.000
 DZD  C8    N9   C3    106.10  3.000
 DZD  C8    N9   C15   127.21  3.000
 DZD  C3    N9   C15   126.68  3.000
 DZD  N4    C3   C2    126.39  3.000
 DZD  N4    C3   N9    128.44  3.000
 DZD  C2    C3   N9    105.17  3.000
 DZD  C1    C2   N7    132.76  3.000
 DZD  N7    C2   C3    110.85  3.000
 DZD  C1    C2   C3    116.38  3.000
 DZD  C8    N7   C2    104.41  3.000
 DZD  H8    C8   N7    124.82  3.000
 DZD  H8    C8   N9    121.72  3.000
 DZD  N7    C8   N9    113.46  3.000
 DZD  N6    C1   N10   119.29  3.000
 DZD  N6    C1   C2    117.91  3.000
 DZD  N10   C1   C2    122.80  3.000
 DZD  HN1A  N10  HN10  118.38  3.000
 DZD  HN1A  N10  C1    120.28  3.000
 DZD  HN10  N10  C1    121.22  3.000
 DZD  C5    N6   C1    119.10  3.000
 DZD  H5    C5   N4    116.10  3.000
 DZD  H5    C5   N6    115.40  3.000
 DZD  N4    C5   N6    128.50  3.000
 DZD  C5    N4   C3    111.72  3.000

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
 DZD  CONST_01  C61   C62  C63  C64     0.00   0.0  0
 DZD  CONST_02  C61   C60  C65  C64     0.00   0.0  0
 DZD  CONST_03  C60   C65  C64  C63     0.00   0.0  0
 DZD  CONST_04  C60   C61  C62  C63     0.00   0.0  0
 DZD  CONST_05  C65   C64  C63  C62     0.00   0.0  0
 DZD  CONST_06  C65   C60  C61  C62     0.00   0.0  0
 DZD  CONST_07  C1    C2   C3   N9    180.00   0.0  0
 DZD  CONST_08  N7    C2   C3   N9      0.00   0.0  0
 DZD  CONST_09  C5    N4   C3   N9    180.00   0.0  0
 DZD  CONST_10  C2    N7   C8   N9      0.00   0.0  0
 DZD  CONST_11  N7    C8   N9   C3      0.00   0.0  0
 DZD  CONST_12  N6    C1   C2   C3      0.00   0.0  0
 DZD  CONST_13  C8    N7   C2   C3      0.00   0.0  0
 DZD  CONST_14  N6    C5   N4   C3      0.00   0.0  0
 DZD  CONST_15  C8    N9   C3   C2      0.00   0.0  0
 DZD  CONST_16  C5    N4   C3   C2      0.00   0.0  0
 DZD  CONST_17  C5    N6   C1   C2      0.00   0.0  0
 DZD  CONST_18  N4    C3   C2   N7    180.00   0.0  0
 DZD  CONST_19  N6    C1   C2   N7    180.00   0.0  0
 DZD  CONST_20  N4    C3   N9   C8    180.00   0.0  0
 DZD  CONST_21  C1    C2   N7   C8    180.00   0.0  0
 DZD  CONST_22  N4    C3   C2   C1      0.00   0.0  0
 DZD  CONST_23  N4    C5   N6   C1      0.00   0.0  0
 DZD  CONST_24  C2    C3   N9   C15   180.00   0.0  0
 DZD  CONST_25  N4    C3   N9   C15     0.00   0.0  0
 DZD  CONST_26  N7    C8   N9   C15   180.00   0.0  0
 DZD  CONST_27  C62   C63  C64  C66   180.00   0.0  0
 DZD  CONST_28  C60   C65  C64  C66   180.00   0.0  0
 DZD  CONST_29  C59   C60  C65  C64   180.00   0.0  0
 DZD  CONST_30  C59   C60  C61  C62   180.00   0.0  0
 DZD  CONST_31  N10   C1   C2   C3    180.00   0.0  0
 DZD  CONST_32  N10   C1   C2   N7      0.00   0.0  0
 DZD  CONST_33  C5    N6   C1   N10   180.00   0.0  0
 DZD  CONST_34  H62   C62  C63  C64   180.00   0.0  0
 DZD  CONST_35  H65   C65  C64  C63   180.00   0.0  0
 DZD  CONST_36  H61   C61  C62  C63   180.00   0.0  0
 DZD  CONST_37  H63   C63  C62  C61   180.00   0.0  0
 DZD  CONST_38  H8    C8   N9   C15     0.00   0.0  0
 DZD  CONST_39  H5    C5   N4   C3    180.00   0.0  0
 DZD  CONST_40  HN10  N10  C1   C2      0.00   0.0  0
 DZD  CONST_41  HN1A  N10  C1   C2    180.00   0.0  0
 DZD  CONST_43  HN6A  N67  C66  C64   180.00   0.0  0
 DZD  Var_01    C45   C46  N47  C48    46.47  30.0  1
 DZD  Var_02    C46   N47  C48  C49   -46.16  30.0  1
 DZD  Var_03    N47   C59  C60  C61  -109.83  30.0  2
 DZD  Var_04    C63   C64  C66  O68  -143.42  30.0  2
 DZD  Var_05    C17   C20  O29  P30   128.75  30.0  1
 DZD  Var_06    O36   P34  O35  C38   -34.51  30.0  1
 DZD  Var_07    P30   C31  P34  O35   158.51  30.0  1
 DZD  Var_08    O33   P30  C31  P34   160.11  30.0  2
 DZD  Var_09    H38   C38  O35  P34    78.60  30.0  3

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
 DZD  chir_01  C49  C48  C45  O50  negativ
 DZD  chir_02  C45  C49  C46  C38  positiv
 DZD  chir_05  C17  C20  O16  C18  negativ
 DZD  chir_06  C18  O21  C17  C19  positiv
 DZD  chir_07  C19  O20  C18  C15  positiv
 DZD  chir_08  C15  O16  N9   C19  negativ

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
 DZD  plan-1  C1    0.020
 DZD  plan-1  N10   0.020
 DZD  plan-1  HN10  0.020
 DZD  plan-1  HN1A  0.020
 DZD  plan-2  C66   0.020
 DZD  plan-2  C64   0.020
 DZD  plan-2  C63   0.020
 DZD  plan-2  C62   0.020
 DZD  plan-2  C61   0.020
 DZD  plan-2  C65   0.020
 DZD  plan-2  C60   0.020
 DZD  plan-2  C59   0.020
 DZD  plan-2  H63   0.020
 DZD  plan-2  H62   0.020
 DZD  plan-2  H61   0.020
 DZD  plan-2  H65   0.020
 DZD  plan-3  C15   0.020
 DZD  plan-3  N9    0.020
 DZD  plan-3  C3    0.020
 DZD  plan-3  C2    0.020
 DZD  plan-3  N7    0.020
 DZD  plan-3  C8    0.020
 DZD  plan-3  C1    0.020
 DZD  plan-3  N10   0.020
 DZD  plan-3  N6    0.020
 DZD  plan-3  C5    0.020
 DZD  plan-3  N4    0.020
 DZD  plan-3  H8    0.020
 DZD  plan-3  H5    0.020
 DZD  plan-4  O68   0.020
 DZD  plan-4  C66   0.020
 DZD  plan-4  N67   0.020
 DZD  plan-4  C64   0.020
 DZD  plan-4  HN67  0.020
 DZD  plan-4  HN6A  0.020

