# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:15:40 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
#
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
 ONO  ONO  '2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid'  ligand  69  39  .  2021-08-17  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ONO
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
 ONO  O32   O  O      0  -0.483  -4.6712  -0.3169  -2.2511
 ONO  C30   C  C      0   0.543  -4.3639  -0.5785  -1.0968
 ONO  N31   N  NH1    0  -0.657  -5.2486  -0.4997  -0.0806
 ONO  C34   C  CH1    0  -0.145  -6.5918  -0.0337  -0.2894
 ONO  C66   C  C1     0   0.173  -6.6268   1.4699  -0.4630
 ONO  O67   O  O      0  -0.366  -5.6868   2.1935  -0.2613
 ONO  C35   C  CT     0  -0.143  -7.5574  -0.5241   0.8241
 ONO  C62   C  CH3    0  -0.651  -7.1582   0.0235   2.1964
 ONO  C37   C  CH3    0  -0.653  -8.9837  -0.0702   0.4979
 ONO  C36   C  CH3    0  -0.629  -7.5288  -2.0538   0.8497
 ONO  C24   C  CR6    0  -0.028  -2.9871  -1.0243  -0.7381
 ONO  C23   C  CR16   0  -0.295  -2.7108  -1.8073   0.3774
 ONO  C22   C  CR16   0  -0.285  -1.4094  -2.2088   0.6246
 ONO  C25   C  CR16   0  -0.316  -1.9388  -0.6697  -1.5805
 ONO  C26   C  CR6    0  -0.108  -0.6259  -1.0544  -1.3429
 ONO  C27   C  C      0   0.392   0.4395  -0.6046  -2.3447
 ONO  O29   O  OC    -1  -0.583   0.0840   0.2609  -3.1670
 ONO  O28   O  O      0  -0.579   1.5586  -1.1414  -2.2690
 ONO  C21   C  CR6    0   0.062  -0.3569  -1.8437  -0.2141
 ONO  C20   C  CR6    0   0.047   0.9754  -2.3984   0.1248
 ONO  C19   C  CR16   0  -0.174   1.1235  -3.7893   0.1489
 ONO  C18   C  CR16   0  -0.388   2.3356  -4.3757   0.4338
 ONO  C17   C  CR6    0   0.525   3.4148  -3.5277   0.6921
 ONO  O44   O  O2     0  -0.471   4.6002  -4.0843   0.9434
 ONO  C58   C  CH3    0  -0.418   5.7011  -3.2265   1.2075
 ONO  N16   N  N      0  -0.522   3.2898  -2.2211   0.6949
 ONO  C15   C  CR6    0   0.142   2.1102  -1.6630   0.4326
 ONO  C13   C  C      0   0.510   2.0844  -0.1630   0.5014
 ONO  O14   O  O      0  -0.454   1.0502   0.4577   0.6619
 ONO  N7    N  NH1    0  -0.750   3.3151   0.3869   0.3921
 ONO  C1    C  CR6    0   0.371   3.6927   1.7283   0.4163
 ONO  C6    C  CR16   0  -0.305   2.8033   2.8007   0.4970
 ONO  C5    C  CR16   0  -0.284   3.2898   4.1013   0.5148
 ONO  C4    C  CR6    0   0.117   4.6497   4.3789   0.4484
 ONO  C8    C  CH1    0  -0.043   5.1728   5.7978   0.4153
 ONO  N10   N  NH2    0  -0.782   5.1873   6.2670  -0.9558
 ONO  N9    N  NH2    0  -0.796   4.3630   6.6455   1.2810
 ONO  C3    C  CR16   0  -0.297   5.5265   3.3021   0.3635
 ONO  C2    C  CR16   0  -0.343   5.0623   1.9999   0.3500
 ONO  H31   H  HNH1   0   0.403  -4.8945  -0.5034   0.8621
 ONO  H34   H  HCH1   0   0.287  -6.9637  -0.4536  -1.2312
 ONO  H66   H  H      0   0.209  -7.5911   1.8759  -0.8115
 ONO  H621  H  HCH3   0   0.236  -7.1823   1.1144   2.2313
 ONO  H622  H  HCH3   0   0.245  -7.8556  -0.3404   2.9525
 ONO  H623  H  HCH3   0   0.229  -6.1631  -0.2983   2.5109
 ONO  H371  H  HCH3   0   0.237  -9.2795  -0.3694  -0.5097
 ONO  H372  H  HCH3   0   0.242  -9.6833  -0.5304   1.1969
 ONO  H373  H  HCH3   0   0.234  -9.1129   1.0094   0.5817
 ONO  H361  H  HCH3   0   0.231  -6.5450  -2.4472   1.1087
 ONO  H362  H  HCH3   0   0.235  -8.2382  -2.4261   1.5911
 ONO  H363  H  HCH3   0   0.232  -7.8088  -2.4700  -0.1205
 ONO  H23   H  HCR6   0   0.251  -3.4940  -2.1391   1.0477
 ONO  H22   H  HCR6   0   0.254  -1.2056  -2.8228   1.4934
 ONO  H25   H  HCR6   0   0.247  -2.1451  -0.0674  -2.4543
 ONO  H19   H  HCR6   0   0.271   0.2726  -4.4181  -0.0812
 ONO  H18   H  HCR6   0   0.277   2.4553  -5.4504   0.4451
 ONO  H581  H  HCH3   0   0.249   6.5555  -3.8789   1.3678
 ONO  H582  H  HCH3   0   0.229   5.9092  -2.5625   0.3670
 ONO  H583  H  HCH3   0   0.231   5.5375  -2.6212   2.1002
 ONO  HN7   H  HNH1   0   0.412   4.0658  -0.2884   0.3335
 ONO  H6    H  HCR6   0   0.275   1.7398   2.6361   0.5489
 ONO  H5    H  HCR6   0   0.250   2.5822   4.9172   0.5885
 ONO  H8    H  HCH1   0   0.217   6.2249   5.7673   0.7316
 ONO  H101  H  HNH2   0   0.336   4.2328   6.3800  -1.2803
 ONO  H102  H  HNH2   0   0.349   5.6108   7.1872  -0.9965
 ONO  HN91  H  HNH2   0   0.343   4.4066   6.3050   2.2350
 ONO  HN92  H  HNH2   0   0.347   4.7643   7.5759   1.3009
 ONO  H3    H  HCR6   0   0.250   6.5946   3.4785   0.3134
 ONO  H2    H  HCR6   0   0.261   5.7719   1.1826   0.2908

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
 ONO  O32  C30   double    1.223  0.020  1.223
 ONO  C30  N31   single    1.350  0.020  1.350
 ONO  C30  C24   single    1.491  0.020  1.491
 ONO  N31  C34   single    1.437  0.020  1.437
 ONO  N31  H31   single    0.860  0.020  1.020
 ONO  C34  C66   single    1.514  0.020  1.514
 ONO  C34  C35   single    1.553  0.020  1.553
 ONO  C34  H34   single    0.970  0.020  1.090
 ONO  C66  O67   double    1.203  0.020  1.203
 ONO  C66  H66   single    0.930  0.020  1.080
 ONO  C35  C62   single    1.531  0.020  1.531
 ONO  C35  C37   single    1.532  0.020  1.532
 ONO  C35  C36   single    1.530  0.020  1.530
 ONO  C62  H621  single    0.970  0.020  1.090
 ONO  C62  H622  single    0.970  0.020  1.090
 ONO  C62  H623  single    0.970  0.020  1.090
 ONO  C37  H371  single    0.970  0.020  1.090
 ONO  C37  H372  single    0.970  0.020  1.090
 ONO  C37  H373  single    0.970  0.020  1.090
 ONO  C36  H361  single    0.970  0.020  1.090
 ONO  C36  H362  single    0.970  0.020  1.090
 ONO  C36  H363  single    0.970  0.020  1.090
 ONO  C24  C23   aromatic  1.391  0.020  1.391
 ONO  C24  C25   aromatic  1.391  0.020  1.391
 ONO  C23  C22   aromatic  1.384  0.020  1.384
 ONO  C23  H23   single    0.930  0.020  1.080
 ONO  C22  C21   aromatic  1.394  0.020  1.394
 ONO  C22  H22   single    0.930  0.020  1.080
 ONO  C25  C26   aromatic  1.389  0.020  1.389
 ONO  C25  H25   single    0.930  0.020  1.080
 ONO  C26  C27   single    1.530  0.020  1.530
 ONO  C26  C21   aromatic  1.403  0.020  1.403
 ONO  C27  O29   deloc     1.246  0.020  1.246
 ONO  C27  O28   deloc     1.243  0.020  1.243
 ONO  C21  C20   single    1.482  0.020  1.482
 ONO  C20  C19   aromatic  1.399  0.020  1.399
 ONO  C20  C15   aromatic  1.387  0.020  1.387
 ONO  C19  C18   aromatic  1.376  0.020  1.376
 ONO  C19  H19   single    0.930  0.020  1.080
 ONO  C18  C17   aromatic  1.397  0.020  1.397
 ONO  C18  H18   single    0.930  0.020  1.080
 ONO  C17  O44   single    1.333  0.020  1.333
 ONO  C17  N16   aromatic  1.313  0.020  1.313
 ONO  O44  C58   single    1.420  0.020  1.420
 ONO  C58  H581  single    0.970  0.020  1.090
 ONO  C58  H582  single    0.970  0.020  1.090
 ONO  C58  H583  single    0.970  0.020  1.090
 ONO  N16  C15   aromatic  1.331  0.020  1.331
 ONO  C15  C13   single    1.502  0.020  1.502
 ONO  C13  O14   double    1.217  0.020  1.217
 ONO  C13  N7    single    1.352  0.020  1.352
 ONO  N7   C1    single    1.394  0.020  1.394
 ONO  N7   HN7   single    0.860  0.020  1.020
 ONO  C1   C6    aromatic  1.396  0.020  1.396
 ONO  C1   C2    aromatic  1.398  0.020  1.398
 ONO  C6   C5    aromatic  1.389  0.020  1.389
 ONO  C6   H6    single    0.930  0.020  1.080
 ONO  C5   C4    aromatic  1.390  0.020  1.390
 ONO  C5   H5    single    0.930  0.020  1.080
 ONO  C4   C8    single    1.513  0.020  1.513
 ONO  C4   C3    aromatic  1.391  0.020  1.391
 ONO  C8   N10   single    1.449  0.020  1.449
 ONO  C8   N9    single    1.457  0.020  1.457
 ONO  C8   H8    single    0.970  0.020  1.090
 ONO  N10  H101  single    0.890  0.020  1.040
 ONO  N10  H102  single    0.890  0.020  1.040
 ONO  N9   HN91  single    0.890  0.020  1.040
 ONO  N9   HN92  single    0.890  0.020  1.040
 ONO  C3   C2    aromatic  1.383  0.020  1.383
 ONO  C3   H3    single    0.930  0.020  1.080
 ONO  C2   H2    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
 ONO  C24   C30  N31   116.21  3.000
 ONO  C24   C30  O32   121.54  3.000
 ONO  N31   C30  O32   122.25  3.000
 ONO  H31   N31  C34   117.77  3.000
 ONO  H31   N31  C30   118.30  3.000
 ONO  C34   N31  C30   121.48  3.000
 ONO  H34   C34  C35   106.50  3.000
 ONO  H34   C34  C66   105.91  3.000
 ONO  C35   C34  C66   112.42  3.000
 ONO  H34   C34  N31   108.53  3.000
 ONO  C35   C34  N31   112.00  3.000
 ONO  C66   C34  N31   111.12  3.000
 ONO  H66   C66  O67   120.97  3.000
 ONO  H66   C66  C34   114.97  3.000
 ONO  O67   C66  C34   124.05  3.000
 ONO  C36   C35  C37   108.49  3.000
 ONO  C36   C35  C62   109.74  3.000
 ONO  C37   C35  C62   109.13  3.000
 ONO  C36   C35  C34   108.42  3.000
 ONO  C37   C35  C34   109.43  3.000
 ONO  C62   C35  C34   111.57  3.000
 ONO  H623  C62  H622  106.53  3.000
 ONO  H623  C62  H621  107.78  3.000
 ONO  H622  C62  H621  107.27  3.000
 ONO  H623  C62  C35   112.98  3.000
 ONO  H622  C62  C35   109.59  3.000
 ONO  H621  C62  C35   112.36  3.000
 ONO  H373  C37  H372  107.01  3.000
 ONO  H373  C37  H371  108.07  3.000
 ONO  H372  C37  H371  107.57  3.000
 ONO  H373  C37  C35   112.79  3.000
 ONO  H372  C37  C35   109.61  3.000
 ONO  H371  C37  C35   111.56  3.000
 ONO  H363  C36  H362  107.87  3.000
 ONO  H363  C36  H361  107.74  3.000
 ONO  H362  C36  H361  107.57  3.000
 ONO  H363  C36  C35   111.18  3.000
 ONO  H362  C36  C35   109.89  3.000
 ONO  H361  C36  C35   112.42  3.000
 ONO  C25   C24  C23   118.66  3.000
 ONO  C25   C24  C30   118.30  3.000
 ONO  C23   C24  C30   123.01  3.000
 ONO  H23   C23  C22   118.72  3.000
 ONO  H23   C23  C24   121.69  3.000
 ONO  C22   C23  C24   119.57  3.000
 ONO  H22   C22  C21   119.26  3.000
 ONO  H22   C22  C23   118.99  3.000
 ONO  C21   C22  C23   121.75  3.000
 ONO  H25   C25  C26   118.23  3.000
 ONO  H25   C25  C24   119.19  3.000
 ONO  C26   C25  C24   122.57  3.000
 ONO  C21   C26  C27   123.95  3.000
 ONO  C21   C26  C25   118.34  3.000
 ONO  C27   C26  C25   117.70  3.000
 ONO  O28   C27  O29   126.65  3.000
 ONO  O28   C27  C26   117.38  3.000
 ONO  O29   C27  C26   115.96  3.000
 ONO  C20   C21  C26   124.51  3.000
 ONO  C20   C21  C22   116.29  3.000
 ONO  C26   C21  C22   119.10  3.000
 ONO  C15   C20  C19   115.90  3.000
 ONO  C15   C20  C21   125.99  3.000
 ONO  C19   C20  C21   118.10  3.000
 ONO  H19   C19  C18   119.25  3.000
 ONO  H19   C19  C20   119.38  3.000
 ONO  C18   C19  C20   121.36  3.000
 ONO  H18   C18  C17   121.06  3.000
 ONO  H18   C18  C19   121.54  3.000
 ONO  C17   C18  C19   117.39  3.000
 ONO  N16   C17  O44   119.98  3.000
 ONO  N16   C17  C18   122.09  3.000
 ONO  O44   C17  C18   117.93  3.000
 ONO  C58   O44  C17   118.17  3.000
 ONO  H583  C58  H582  108.74  3.000
 ONO  H583  C58  H581  109.29  3.000
 ONO  H582  C58  H581  109.21  3.000
 ONO  H583  C58  O44   111.78  3.000
 ONO  H582  C58  O44   111.84  3.000
 ONO  H581  C58  O44   105.92  3.000
 ONO  C15   N16  C17   120.09  3.000
 ONO  C13   C15  N16   115.15  3.000
 ONO  C13   C15  C20   121.72  3.000
 ONO  N16   C15  C20   123.13  3.000
 ONO  N7    C13  O14   125.22  3.000
 ONO  N7    C13  C15   112.75  3.000
 ONO  O14   C13  C15   122.02  3.000
 ONO  HN7   N7   C1    116.26  3.000
 ONO  HN7   N7   C13   114.12  3.000
 ONO  C1    N7   C13   129.53  3.000
 ONO  C2    C1   C6    118.55  3.000
 ONO  C2    C1   N7    116.85  3.000
 ONO  C6    C1   N7    124.60  3.000
 ONO  H6    C6   C5    119.23  3.000
 ONO  H6    C6   C1    120.96  3.000
 ONO  C5    C6   C1    119.81  3.000
 ONO  H5    C5   C4    119.50  3.000
 ONO  H5    C5   C6    118.54  3.000
 ONO  C4    C5   C6    121.96  3.000
 ONO  C3    C4   C8    120.45  3.000
 ONO  C3    C4   C5    117.72  3.000
 ONO  C8    C4   C5    121.79  3.000
 ONO  H8    C8   N9    112.16  3.000
 ONO  H8    C8   N10   105.77  3.000
 ONO  N9    C8   N10   112.29  3.000
 ONO  H8    C8   C4    107.38  3.000
 ONO  N9    C8   C4    109.91  3.000
 ONO  N10   C8   C4    109.14  3.000
 ONO  H102  N10  H101  106.21  3.000
 ONO  H102  N10  C8    109.63  3.000
 ONO  H101  N10  C8    109.23  3.000
 ONO  HN92  N9   HN91  105.84  3.000
 ONO  HN92  N9   C8    109.00  3.000
 ONO  HN91  N9   C8    109.86  3.000
 ONO  H3    C3   C2    118.93  3.000
 ONO  H3    C3   C4    119.87  3.000
 ONO  C2    C3   C4    121.20  3.000
 ONO  H2    C2   C3    119.40  3.000
 ONO  H2    C2   C1    119.84  3.000
 ONO  C3    C2   C1    120.76  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
 ONO  CONST_01  C21   C22  C23  C24     0.00   0.0  0
 ONO  CONST_02  C21   C26  C25  C24     0.00   0.0  0
 ONO  CONST_03  C26   C25  C24  C23     0.00   0.0  0
 ONO  CONST_04  C26   C21  C22  C23     0.00   0.0  0
 ONO  CONST_05  C20   C21  C22  C23   180.00   0.0  0
 ONO  CONST_06  C25   C24  C23  C22     0.00   0.0  0
 ONO  CONST_07  C25   C26  C21  C22     0.00   0.0  0
 ONO  CONST_10  C20   C21  C26  C25   180.00   0.0  0
 ONO  CONST_13  C18   C19  C20  C21   180.00   0.0  0
 ONO  CONST_14  N16   C15  C20  C21   180.00   0.0  0
 ONO  CONST_15  C17   C18  C19  C20     0.00   0.0  0
 ONO  CONST_16  C17   N16  C15  C20     0.00   0.0  0
 ONO  CONST_17  N16   C15  C20  C19     0.00   0.0  0
 ONO  CONST_18  N16   C17  C18  C19     0.00   0.0  0
 ONO  CONST_19  C15   C20  C19  C18     0.00   0.0  0
 ONO  CONST_20  C15   N16  C17  C18     0.00   0.0  0
 ONO  CONST_21  C4    C5   C6   C1      0.00   0.0  0
 ONO  CONST_22  C4    C3   C2   C1      0.00   0.0  0
 ONO  CONST_23  C3    C2   C1   C6      0.00   0.0  0
 ONO  CONST_24  C3    C4   C5   C6      0.00   0.0  0
 ONO  CONST_25  C2    C1   C6   C5      0.00   0.0  0
 ONO  CONST_26  C2    C3   C4   C5      0.00   0.0  0
 ONO  CONST_27  C22   C23  C24  C30   180.00   0.0  0
 ONO  CONST_28  C26   C25  C24  C30   180.00   0.0  0
 ONO  CONST_29  C27   C26  C25  C24   180.00   0.0  0
 ONO  CONST_30  C27   C26  C21  C22   180.00   0.0  0
 ONO  CONST_31  C20   C21  C26  C27     0.00   0.0  0
 ONO  CONST_32  C13   C15  C20  C21     0.00   0.0  0
 ONO  CONST_33  C13   C15  C20  C19   180.00   0.0  0
 ONO  CONST_34  O44   C17  C18  C19   180.00   0.0  0
 ONO  CONST_35  C13   C15  N16  C17   180.00   0.0  0
 ONO  CONST_36  C15   N16  C17  O44   180.00   0.0  0
 ONO  CONST_37  C5    C6   C1   N7    180.00   0.0  0
 ONO  CONST_38  C3    C2   C1   N7    180.00   0.0  0
 ONO  CONST_39  C8    C4   C5   C6    180.00   0.0  0
 ONO  CONST_40  C2    C3   C4   C8    180.00   0.0  0
 ONO  CONST_41  H22   C22  C23  C24   180.00   0.0  0
 ONO  CONST_42  H25   C25  C24  C23   180.00   0.0  0
 ONO  CONST_43  H23   C23  C24  C25   180.00   0.0  0
 ONO  CONST_44  H19   C19  C20  C21     0.00   0.0  0
 ONO  CONST_45  H18   C18  C19  C20   180.00   0.0  0
 ONO  CONST_46  H5    C5   C6   C1    180.00   0.0  0
 ONO  CONST_47  H3    C3   C2   C1    180.00   0.0  0
 ONO  CONST_48  H2    C2   C1   C6    180.00   0.0  0
 ONO  CONST_49  H6    C6   C5   C4    180.00   0.0  0
 ONO  CONST_50  C1    N7   C13  C15   180.00   0.0  0
 ONO  CONST_51  C6    C1   N7   C13     0.00   0.0  0
 ONO  CONST_52  C2    C1   N7   C13   180.00   0.0  0
 ONO  CONST_53  HN7   N7   C1   C6    180.00   0.0  0
 ONO  CONST_54  C24   C30  N31  C34   180.00   0.0  0
 ONO  CONST_55  C1    N7   C13  O14     0.00   0.0  0
 ONO  CONST_57  C34   N31  C30  O32     0.00   0.0  0
 ONO  Var_01    C23   C24  C30  O32  -154.05  30.0  2
 ONO  Var_02    O29   C27  C26  C25    11.94  30.0  2
 ONO  Var_03    O14   C13  C15  C20    20.76  30.0  2
 ONO  Var_04    N16   C17  O44  C58    -0.06  30.0  2
 ONO  Var_05    N10   C8   C4   C5    -86.21  30.0  2
 ONO  Var_06    H581  C58  O44  C17  -179.19  30.0  3
 ONO  Var_07    H101  N10  C8   C4     68.85  30.0  3
 ONO  Var_08    HN91  N9   C8   C4     60.43  30.0  3
 ONO  Var_09    H621  C62  C35  C34    60.87  30.0  3
 ONO  Var_10    H371  C37  C35  C34    52.93  30.0  3
 ONO  Var_11    H361  C36  C35  C34    63.08  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
 ONO  chir_01  C34  N31  C66  C35  positiv

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
 ONO  plan-1  C30  0.020
 ONO  plan-1  C24  0.020
 ONO  plan-1  C23  0.020
 ONO  plan-1  C22  0.020
 ONO  plan-1  C25  0.020
 ONO  plan-1  C26  0.020
 ONO  plan-1  C27  0.020
 ONO  plan-1  C21  0.020
 ONO  plan-1  C20  0.020
 ONO  plan-1  H23  0.020
 ONO  plan-1  H22  0.020
 ONO  plan-1  H25  0.020
 ONO  plan-2  C34  0.020
 ONO  plan-2  C66  0.020
 ONO  plan-2  O67  0.020
 ONO  plan-2  H66  0.020
 ONO  plan-3  C21  0.020
 ONO  plan-3  C20  0.020
 ONO  plan-3  C19  0.020
 ONO  plan-3  C18  0.020
 ONO  plan-3  C17  0.020
 ONO  plan-3  O44  0.020
 ONO  plan-3  N16  0.020
 ONO  plan-3  C15  0.020
 ONO  plan-3  C13  0.020
 ONO  plan-3  H19  0.020
 ONO  plan-3  H18  0.020
 ONO  plan-4  N7   0.020
 ONO  plan-4  C1   0.020
 ONO  plan-4  C6   0.020
 ONO  plan-4  C5   0.020
 ONO  plan-4  C4   0.020
 ONO  plan-4  C8   0.020
 ONO  plan-4  C3   0.020
 ONO  plan-4  C2   0.020
 ONO  plan-4  H6   0.020
 ONO  plan-4  H5   0.020
 ONO  plan-4  H3   0.020
 ONO  plan-4  H2   0.020
 ONO  plan-5  O32  0.020
 ONO  plan-5  C30  0.020
 ONO  plan-5  N31  0.020
 ONO  plan-5  C34  0.020
 ONO  plan-5  C24  0.020
 ONO  plan-5  H31  0.020
 ONO  plan-6  C15  0.020
 ONO  plan-6  C13  0.020
 ONO  plan-6  O14  0.020
 ONO  plan-6  N7   0.020
 ONO  plan-6  C1   0.020
 ONO  plan-6  HN7  0.020
 ONO  plan-7  C26  0.020
 ONO  plan-7  C27  0.020
 ONO  plan-7  O29  0.020
 ONO  plan-7  O28  0.020

