# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:40:01 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (3S,5S,7S)-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
#
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
 DBR  DBR  (3S,5S,7S)-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  71  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBR
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
 DBR  C1    C  C     0  -0.416   7.2801   2.6792  -0.2675
 DBR  C2    C  CR16  0  -0.253   7.8496   1.2981  -0.5959
 DBR  C3    C  C     0  -0.417   8.2514   0.5926   0.7003
 DBR  C4    C  CH2   0  -0.393   6.7931   0.4677  -1.3273
 DBR  C5    C  CR16  0  -0.247   6.0470   2.5176   0.6223
 DBR  C6    C  C     0  -0.420   6.4400   1.8050   1.9180
 DBR  C7    C  CH2   0  -0.409   4.9879   1.6910  -0.1108
 DBR  C8    C  CR16  0  -0.247   7.0176   0.4272   1.5879
 DBR  C9    C  CT    0  -0.267   5.5463   0.2943  -0.4510
 DBR  C10   C  CH2   0  -0.410   5.9606  -0.4061   0.8584
 DBR  C11   C  C     0   0.615   4.4952  -0.5235  -1.1984
 DBR  N12   N  NH1   0  -0.652   3.3540  -0.7659  -0.5327
 DBR  C13   C  CH2   0  -0.229   2.2414  -1.4816  -1.1213
 DBR  C14   C  CH2   0  -0.485   1.0613  -1.5157  -0.1640
 DBR  C15   C  CH2   0  -0.452  -0.1344  -2.2265  -0.7829
 DBR  C16   C  CH2   0  -0.269  -1.3296  -2.2247   0.1557
 DBR  O17   O  O     0  -0.496   4.6614  -0.9313  -2.3415
 DBR  N31   N  NC1   0  -0.734  -2.4573  -2.8933  -0.4921
 DBR  S33   S  S     0   1.367  -3.8637  -3.0599   0.3459
 DBR  O32   O  OS    0  -0.658  -4.8409  -3.5986  -0.5875
 DBR  O34   O  OS    0  -0.648  -3.5551  -3.8095   1.5522
 DBR  N28   N  NT    0  -0.490  -5.2372   3.2833  -0.0035
 DBR  C18   C  CR6   0  -0.275  -4.3495  -1.4219   0.8482
 DBR  C19   C  CR16  0  -0.242  -4.3933  -1.1763   2.1951
 DBR  C20   C  CR16  0  -0.250  -4.7412   0.0995   2.6655
 DBR  C21   C  CR16  0  -0.288  -4.9684   1.1141   1.7797
 DBR  C22   C  CR66  0   0.042  -4.8757   0.9081   0.3843
 DBR  C23   C  CR66  0   0.188  -4.6242  -0.4025  -0.1123
 DBR  C24   C  CR16  0  -0.381  -4.6764  -0.6198  -1.5099
 DBR  C25   C  CR16  0  -0.229  -4.9497   0.4202  -2.3545
 DBR  C26   C  CR16  0  -0.340  -5.1372   1.7260  -1.8760
 DBR  C27   C  CR6   0   0.299  -5.0802   1.9937  -0.5281
 DBR  C28   C  CH3   0  -0.544  -4.0194   3.8790   0.5306
 DBR  C29   C  CH3   0  -0.547  -5.9748   4.2254  -0.8172
 DBR  H11A  H  H     0   0.223   8.0350   3.2873   0.2419
 DBR  H12A  H  H     0   0.222   7.0134   3.2086  -1.1879
 DBR  H2    H  HCR6  0   0.224   8.7247   1.4042  -1.2439
 DBR  H31A  H  H     0   0.222   8.6940  -0.3844   0.4793
 DBR  H32   H  H     0   0.223   9.0146   1.1763   1.2252
 DBR  H41   H  HCH2  0   0.226   7.2062  -0.5105  -1.5886
 DBR  H42   H  HCH2  0   0.226   6.5244   0.9570  -2.2672
 DBR  H5    H  HCR6  0   0.228   5.6276   3.5006   0.8563
 DBR  H61   H  H     0   0.223   5.5685   1.7038   2.5729
 DBR  H62   H  H     0   0.225   7.1779   2.4007   2.4650
 DBR  H71   H  HCH2  0   0.236   4.6821   2.2008  -1.0303
 DBR  H72   H  HCH2  0   0.226   4.0937   1.6136   0.5161
 DBR  H8    H  HCR6  0   0.228   7.2949  -0.0868   2.5131
 DBR  H101  H  HCH2  0   0.226   5.0995  -0.5468   1.5198
 DBR  H102  H  HCH2  0   0.236   6.3523  -1.4043   0.6369
 DBR  H12   H  HNH1  0   0.396   3.2452  -0.4228   0.4075
 DBR  H131  H  HCH2  0   0.230   2.5422  -2.5017  -1.3766
 DBR  H132  H  HCH2  0   0.230   1.9424  -0.9965  -2.0548
 DBR  H141  H  HCH2  0   0.238   0.7806  -0.4926   0.1043
 DBR  H142  H  HCH2  0   0.240   1.3519  -2.0193   0.7628
 DBR  H151  H  HCH2  0   0.244   0.1293  -3.2566  -1.0350
 DBR  H152  H  HCH2  0   0.236  -0.4067  -1.7282  -1.7188
 DBR  H161  H  HCH2  0   0.237  -1.5777  -1.1931   0.4319
 DBR  H162  H  HCH2  0   0.260  -1.0837  -2.7629   1.0713
 DBR  H31   H  HNC1  0   0.410  -2.6156  -2.5897  -1.4476
 DBR  H19   H  HCR6  0   0.288  -4.1772  -1.9599   2.9068
 DBR  H20   H  HCR6  0   0.272  -4.8243   0.2705   3.7297
 DBR  H21   H  HCR6  0   0.279  -5.2495   2.0912   2.1469
 DBR  H24   H  HCR6  0   0.253  -4.5536  -1.6054  -1.9315
 DBR  H25   H  HCR6  0   0.267  -5.0023   0.2401  -3.4203
 DBR  H26   H  HCR6  0   0.270  -5.3047   2.5229  -2.5880
 DBR  H281  H  HCH3  0   0.242  -4.2741   4.7194   1.1768
 DBR  H282  H  HCH3  0   0.252  -3.4528   3.1619   1.1203
 DBR  H283  H  HCH3  0   0.223  -3.3627   4.2486  -0.2674
 DBR  H291  H  HCH3  0   0.248  -6.9199   3.7903  -1.1397
 DBR  H292  H  HCH3  0   0.250  -6.1978   5.1073  -0.2163
 DBR  H293  H  HCH3  0   0.212  -5.4279   4.5651  -1.7063

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
 DBR  C1   C2    single    1.530  0.020  1.530
 DBR  C1   C5    single    1.529  0.020  1.529
 DBR  C1   H11A  single    0.970  0.020  1.090
 DBR  C1   H12A  single    0.970  0.020  1.090
 DBR  C2   C3    single    1.530  0.020  1.530
 DBR  C2   C4    single    1.530  0.020  1.530
 DBR  C2   H2    single    0.970  0.020  1.090
 DBR  C3   C8    single    1.529  0.020  1.529
 DBR  C3   H31A  single    0.970  0.020  1.090
 DBR  C3   H32   single    0.970  0.020  1.090
 DBR  C4   C9    single    1.534  0.020  1.534
 DBR  C4   H41   single    0.970  0.020  1.090
 DBR  C4   H42   single    0.970  0.020  1.090
 DBR  C5   C6    single    1.530  0.020  1.530
 DBR  C5   C7    single    1.531  0.020  1.531
 DBR  C5   H5    single    0.970  0.020  1.090
 DBR  C6   C8    single    1.530  0.020  1.530
 DBR  C6   H61   single    0.970  0.020  1.090
 DBR  C6   H62   single    0.970  0.020  1.090
 DBR  C7   C9    single    1.542  0.020  1.542
 DBR  C7   H71   single    0.970  0.020  1.090
 DBR  C7   H72   single    0.970  0.020  1.090
 DBR  C8   C10   single    1.531  0.020  1.531
 DBR  C8   H8    single    0.970  0.020  1.090
 DBR  C9   C10   single    1.542  0.020  1.542
 DBR  C9   C11   single    1.527  0.020  1.527
 DBR  C10  H101  single    0.970  0.020  1.090
 DBR  C10  H102  single    0.970  0.020  1.090
 DBR  C11  N12   single    1.343  0.020  1.343
 DBR  C11  O17   double    1.225  0.020  1.225
 DBR  N12  C13   single    1.448  0.020  1.448
 DBR  N12  H12   single    0.860  0.020  1.020
 DBR  C13  C14   single    1.520  0.020  1.520
 DBR  C13  H131  single    0.970  0.020  1.090
 DBR  C13  H132  single    0.970  0.020  1.090
 DBR  C14  C15   single    1.522  0.020  1.522
 DBR  C14  H141  single    0.970  0.020  1.090
 DBR  C14  H142  single    0.970  0.020  1.090
 DBR  C15  C16   single    1.520  0.020  1.520
 DBR  C15  H151  single    0.970  0.020  1.090
 DBR  C15  H152  single    0.970  0.020  1.090
 DBR  C16  N31   single    1.462  0.020  1.462
 DBR  C16  H161  single    0.970  0.020  1.090
 DBR  C16  H162  single    0.970  0.020  1.090
 DBR  N31  S33   single    1.646  0.020  1.646
 DBR  N31  H31   single    0.890  0.020  1.040
 DBR  S33  O32   double    1.455  0.020  1.455
 DBR  S33  O34   double    1.453  0.020  1.453
 DBR  S33  C18   single    1.781  0.020  1.781
 DBR  N28  C27   single    1.401  0.020  1.401
 DBR  N28  C28   single    1.457  0.020  1.457
 DBR  N28  C29   single    1.447  0.020  1.447
 DBR  C18  C19   aromatic  1.370  0.020  1.370
 DBR  C18  C23   aromatic  1.427  0.020  1.427
 DBR  C19  C20   aromatic  1.404  0.020  1.404
 DBR  C19  H19   single    0.930  0.020  1.080
 DBR  C20  C21   aromatic  1.366  0.020  1.366
 DBR  C20  H20   single    0.930  0.020  1.080
 DBR  C21  C22   aromatic  1.414  0.020  1.414
 DBR  C21  H21   single    0.930  0.020  1.080
 DBR  C22  C23   aromatic  1.424  0.020  1.424
 DBR  C22  C27   aromatic  1.433  0.020  1.433
 DBR  C23  C24   aromatic  1.415  0.020  1.415
 DBR  C24  C25   aromatic  1.367  0.020  1.367
 DBR  C24  H24   single    0.930  0.020  1.080
 DBR  C25  C26   aromatic  1.403  0.020  1.403
 DBR  C25  H25   single    0.930  0.020  1.080
 DBR  C26  C27   aromatic  1.375  0.020  1.375
 DBR  C26  H26   single    0.930  0.020  1.080
 DBR  C28  H281  single    0.970  0.020  1.090
 DBR  C28  H282  single    0.970  0.020  1.090
 DBR  C28  H283  single    0.970  0.020  1.090
 DBR  C29  H291  single    0.970  0.020  1.090
 DBR  C29  H292  single    0.970  0.020  1.090
 DBR  C29  H293  single    0.970  0.020  1.090

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
 DBR  H12A  C1   H11A  106.89  3.000
 DBR  H12A  C1   C5    110.11  3.000
 DBR  H11A  C1   C5    110.12  3.000
 DBR  H12A  C1   C2    110.29  3.000
 DBR  H11A  C1   C2    110.16  3.000
 DBR  C5    C1   C2    109.25  3.000
 DBR  H2    C2   C4    108.78  3.000
 DBR  H2    C2   C3    109.66  3.000
 DBR  C4    C2   C3    109.64  3.000
 DBR  H2    C2   C1    109.72  3.000
 DBR  C4    C2   C1    109.61  3.000
 DBR  C3    C2   C1    109.41  3.000
 DBR  H32   C3   H31A  106.90  3.000
 DBR  H32   C3   C8    110.00  3.000
 DBR  H31A  C3   C8    110.29  3.000
 DBR  H32   C3   C2    110.09  3.000
 DBR  H31A  C3   C2    110.29  3.000
 DBR  C8    C3   C2    109.26  3.000
 DBR  H42   C4   H41   106.73  3.000
 DBR  H42   C4   C9    110.00  3.000
 DBR  H41   C4   C9    110.03  3.000
 DBR  H42   C4   C2    109.75  3.000
 DBR  H41   C4   C2    109.81  3.000
 DBR  C9    C4   C2    110.46  3.000
 DBR  H5    C5   C7    108.81  3.000
 DBR  H5    C5   C6    109.62  3.000
 DBR  C7    C5   C6    109.38  3.000
 DBR  H5    C5   C1    109.80  3.000
 DBR  C7    C5   C1    109.66  3.000
 DBR  C6    C5   C1    109.56  3.000
 DBR  H62   C6   H61   106.74  3.000
 DBR  H62   C6   C8    110.08  3.000
 DBR  H61   C6   C8    110.26  3.000
 DBR  H62   C6   C5    110.05  3.000
 DBR  H61   C6   C5    110.19  3.000
 DBR  C8    C6   C5    109.49  3.000
 DBR  H72   C7   H71   106.60  3.000
 DBR  H72   C7   C9    110.99  3.000
 DBR  H71   C7   C9    109.72  3.000
 DBR  H72   C7   C5    109.21  3.000
 DBR  H71   C7   C5    110.12  3.000
 DBR  C9    C7   C5    110.14  3.000
 DBR  H8    C8   C10   108.80  3.000
 DBR  H8    C8   C6    109.65  3.000
 DBR  C10   C8   C6    109.41  3.000
 DBR  H8    C8   C3    109.71  3.000
 DBR  C10   C8   C3    109.84  3.000
 DBR  C6    C8   C3    109.42  3.000
 DBR  C11   C9   C10   110.94  3.000
 DBR  C11   C9   C7    110.10  3.000
 DBR  C10   C9   C7    108.74  3.000
 DBR  C11   C9   C4    109.90  3.000
 DBR  C10   C9   C4    108.55  3.000
 DBR  C7    C9   C4    108.54  3.000
 DBR  H102  C10  H101  106.64  3.000
 DBR  H102  C10  C9    109.79  3.000
 DBR  H101  C10  C9    111.10  3.000
 DBR  H102  C10  C8    110.22  3.000
 DBR  H101  C10  C8    108.98  3.000
 DBR  C9    C10  C8    110.06  3.000
 DBR  O17   C11  N12   121.18  3.000
 DBR  O17   C11  C9    122.79  3.000
 DBR  N12   C11  C9    116.03  3.000
 DBR  H12   N12  C13   117.71  3.000
 DBR  H12   N12  C11   119.55  3.000
 DBR  C13   N12  C11   122.72  3.000
 DBR  H132  C13  H131  106.83  3.000
 DBR  H132  C13  C14   109.59  3.000
 DBR  H131  C13  C14   109.86  3.000
 DBR  H132  C13  N12   109.74  3.000
 DBR  H131  C13  N12   110.15  3.000
 DBR  C14   C13  N12   110.59  3.000
 DBR  H142  C14  H141  106.90  3.000
 DBR  H142  C14  C15   109.76  3.000
 DBR  H141  C14  C15   109.56  3.000
 DBR  H142  C14  C13   109.73  3.000
 DBR  H141  C14  C13   109.43  3.000
 DBR  C15   C14  C13   111.36  3.000
 DBR  H152  C15  H151  106.97  3.000
 DBR  H152  C15  C16   109.38  3.000
 DBR  H151  C15  C16   109.48  3.000
 DBR  H152  C15  C14   109.29  3.000
 DBR  H151  C15  C14   110.15  3.000
 DBR  C16   C15  C14   111.47  3.000
 DBR  H162  C16  H161  107.70  3.000
 DBR  H162  C16  N31   108.68  3.000
 DBR  H161  C16  N31   111.54  3.000
 DBR  H162  C16  C15   109.92  3.000
 DBR  H161  C16  C15   109.56  3.000
 DBR  N31   C16  C15   109.41  3.000
 DBR  H31   N31  S33   112.11  3.000
 DBR  H31   N31  C16   113.60  3.000
 DBR  S33   N31  C16   118.67  3.000
 DBR  C18   S33  O34   107.35  3.000
 DBR  C18   S33  O32   109.77  3.000
 DBR  O34   S33  O32   118.96  3.000
 DBR  C18   S33  N31   106.48  3.000
 DBR  O34   S33  N31   107.06  3.000
 DBR  O32   S33  N31   106.55  3.000
 DBR  C29   N28  C28   111.47  3.000
 DBR  C29   N28  C27   116.48  3.000
 DBR  C28   N28  C27   114.83  3.000
 DBR  C23   C18  C19   121.83  3.000
 DBR  C23   C18  S33   121.31  3.000
 DBR  C19   C18  S33   116.81  3.000
 DBR  H19   C19  C20   119.21  3.000
 DBR  H19   C19  C18   120.75  3.000
 DBR  C20   C19  C18   120.03  3.000
 DBR  H20   C20  C21   120.54  3.000
 DBR  H20   C20  C19   119.52  3.000
 DBR  C21   C20  C19   119.94  3.000
 DBR  H21   C21  C22   118.95  3.000
 DBR  H21   C21  C20   119.63  3.000
 DBR  C22   C21  C20   121.40  3.000
 DBR  C27   C22  C23   120.04  3.000
 DBR  C27   C22  C21   120.58  3.000
 DBR  C23   C22  C21   119.34  3.000
 DBR  C24   C23  C22   118.63  3.000
 DBR  C24   C23  C18   124.19  3.000
 DBR  C22   C23  C18   117.17  3.000
 DBR  H24   C24  C25   118.43  3.000
 DBR  H24   C24  C23   121.46  3.000
 DBR  C25   C24  C23   120.04  3.000
 DBR  H25   C25  C26   118.96  3.000
 DBR  H25   C25  C24   119.44  3.000
 DBR  C26   C25  C24   121.59  3.000
 DBR  H26   C26  C27   120.54  3.000
 DBR  H26   C26  C25   118.80  3.000
 DBR  C27   C26  C25   120.65  3.000
 DBR  C26   C27  C22   118.85  3.000
 DBR  C26   C27  N28   122.78  3.000
 DBR  C22   C27  N28   118.36  3.000
 DBR  H283  C28  H282  107.73  3.000
 DBR  H283  C28  H281  108.13  3.000
 DBR  H282  C28  H281  107.98  3.000
 DBR  H283  C28  N28   111.79  3.000
 DBR  H282  C28  N28   111.38  3.000
 DBR  H281  C28  N28   109.70  3.000
 DBR  H293  C29  H292  107.34  3.000
 DBR  H293  C29  H291  108.42  3.000
 DBR  H292  C29  H291  107.99  3.000
 DBR  H293  C29  N28   113.77  3.000
 DBR  H292  C29  N28   108.73  3.000
 DBR  H291  C29  N28   110.41  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
 DBR  CONST_01  C21   C20  C19  C18     0.00   0.0  0
 DBR  CONST_02  C21   C22  C23  C18     0.00   0.0  0
 DBR  CONST_03  C27   C22  C23  C18   180.00   0.0  0
 DBR  CONST_04  C25   C24  C23  C18   180.00   0.0  0
 DBR  CONST_05  C22   C23  C18  C19     0.00   0.0  0
 DBR  CONST_06  C24   C23  C18  C19   180.00   0.0  0
 DBR  CONST_07  C22   C21  C20  C19     0.00   0.0  0
 DBR  CONST_08  C23   C18  C19  C20     0.00   0.0  0
 DBR  CONST_09  C23   C22  C21  C20     0.00   0.0  0
 DBR  CONST_10  C27   C22  C21  C20   180.00   0.0  0
 DBR  CONST_11  C24   C23  C22  C21   180.00   0.0  0
 DBR  CONST_12  C26   C27  C22  C21   180.00   0.0  0
 DBR  CONST_13  C25   C24  C23  C22     0.00   0.0  0
 DBR  CONST_14  C25   C26  C27  C22     0.00   0.0  0
 DBR  CONST_15  C26   C27  C22  C23     0.00   0.0  0
 DBR  CONST_16  C26   C25  C24  C23     0.00   0.0  0
 DBR  CONST_17  C27   C22  C23  C24     0.00   0.0  0
 DBR  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 DBR  CONST_19  C20   C19  C18  S33   180.00   0.0  0
 DBR  CONST_20  C22   C23  C18  S33   180.00   0.0  0
 DBR  CONST_21  C24   C23  C18  S33     0.00   0.0  0
 DBR  CONST_22  C21   C22  C27  N28     0.00   0.0  0
 DBR  CONST_23  C23   C22  C27  N28   180.00   0.0  0
 DBR  CONST_24  C25   C26  C27  N28   180.00   0.0  0
 DBR  CONST_25  H20   C20  C19  C18   180.00   0.0  0
 DBR  CONST_26  H24   C24  C23  C18     0.00   0.0  0
 DBR  CONST_27  H21   C21  C20  C19   180.00   0.0  0
 DBR  CONST_28  H19   C19  C20  C21   180.00   0.0  0
 DBR  CONST_29  H26   C26  C27  C22   180.00   0.0  0
 DBR  CONST_30  H25   C25  C24  C23   180.00   0.0  0
 DBR  CONST_35  C13   N12  C11  C9    180.00   0.0  0
 DBR  CONST_36  H12   N12  C11  C9      0.00   0.0  0
 DBR  CONST_37  O17   C11  N12  C13     0.00   0.0  0
 DBR  Var_01    C19   C18  S33  N31  -116.51  30.0  2
 DBR  Var_02    C18   S33  N31  C16    55.94  30.0  3
 DBR  Var_03    H281  C28  N28  C27  -162.76  30.0  3
 DBR  Var_04    H291  C29  N28  C27    50.22  30.0  3
 DBR  Var_05    C14   C13  N12  C11  -176.08  30.0  3
 DBR  Var_06    C15   C14  C13  N12   178.21  30.0  3
 DBR  Var_07    C16   C15  C14  C13  -178.25  30.0  3
 DBR  Var_08    N31   C16  C15  C14   178.88  30.0  3
 DBR  Var_09    S33   N31  C16  C15   178.18  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
 DBR  chir_01  C2  C1   C3   C4   negativ
 DBR  chir_02  C5  C1   C6   C7   positiv
 DBR  chir_03  C8  C10  C6   C3   positiv
 DBR  chir_04  C9  C7   C10  C11  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
 DBR  plan-1  S33  0.020
 DBR  plan-1  N28  0.020
 DBR  plan-1  C18  0.020
 DBR  plan-1  C19  0.020
 DBR  plan-1  C20  0.020
 DBR  plan-1  C21  0.020
 DBR  plan-1  C22  0.020
 DBR  plan-1  C23  0.020
 DBR  plan-1  C24  0.020
 DBR  plan-1  C25  0.020
 DBR  plan-1  C26  0.020
 DBR  plan-1  C27  0.020
 DBR  plan-1  H19  0.020
 DBR  plan-1  H20  0.020
 DBR  plan-1  H21  0.020
 DBR  plan-1  H24  0.020
 DBR  plan-1  H25  0.020
 DBR  plan-1  H26  0.020
 DBR  plan-2  C9   0.020
 DBR  plan-2  C11  0.020
 DBR  plan-2  N12  0.020
 DBR  plan-2  C13  0.020
 DBR  plan-2  O17  0.020
 DBR  plan-2  H12  0.020
 DBR  plan-3  N28  0.020
 DBR  plan-3  C27  0.020
 DBR  plan-3  C28  0.020
 DBR  plan-3  C29  0.020

