# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 22:30:29 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1OC
#
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
 D9A  D9A  'N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid'  ligand  73  40  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D9A
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
 D9A  C1    C   CR6   0   0.077  16.9739  -1.8362  54.7572
 D9A  CL1   CL  CL    0  -0.123  15.0370  -0.2310  51.6587
 D9A  C2    C   CR6   0   0.301  16.2983  -3.0498  54.9343
 D9A  N3    N   NT    0  -0.566  16.6846  -3.9316  55.9723
 D9A  C4    C   C     0   0.524  16.8374  -3.4807  57.2513
 D9A  C5    C   CH1   0  -0.047  16.5895  -1.9823  57.4736
 D9A  O6    O   O2    0  -0.481  17.6683  -1.2078  56.9931
 D9A  C7    C   CH1   0  -0.011  18.1228  -1.5050  55.6866
 D9A  C8    C   CR16  0  -0.298  15.2414  -3.3770  54.0913
 D9A  C9    C   CR16  0  -0.219  14.8527  -2.5212  53.0761
 D9A  C10   C   CR6   0  -0.036  15.5188  -1.3179  52.9181
 D9A  C11   C   CR16  0  -0.254  16.5639  -0.9681  53.7549
 D9A  C12   C   CR6   0  -0.064  18.9499  -0.3379  55.2104
 D9A  C13   C   CR16  0  -0.317  18.7084   0.9562  55.6695
 D9A  C14   C   CR16  0  -0.243  19.4462   2.0127  55.1679
 D9A  C15   C   CR16  0  -0.392  20.4209   1.8084  54.1989
 D9A  C16   C   CR6   0   0.336  20.6654   0.5237  53.7275
 D9A  C17   C   CR6   0   0.254  19.9219  -0.5508  54.2419
 D9A  O18   O   O2    0  -0.464  21.5701   0.2122  52.7841
 D9A  C19   C   CH3   0  -0.438  22.3153   1.2614  52.1981
 D9A  O20   O   O2    0  -0.483  20.1306  -1.8034  53.7506
 D9A  C21   C   CH3   0  -0.419  21.2326  -2.4897  54.3343
 D9A  O22   O   O     0  -0.444  17.1407  -4.2103  58.1747
 D9A  C23   C   CH2   0  -0.287  16.8139  -5.3635  55.6985
 D9A  C24   C   CT    0  -0.095  18.1752  -5.8276  55.1563
 D9A  C25   C   CH3   0  -0.645  18.0517  -7.3386  54.9395
 D9A  C26   C   CH3   0  -0.642  19.3047  -5.5600  56.1488
 D9A  C27   C   CH3   0  -0.663  18.4935  -5.1585  53.8190
 D9A  C28   C   CH2   0  -0.625  16.4592  -1.6797  58.9519
 D9A  C29   C   C     0   0.590  15.2950  -2.4218  59.5662
 D9A  N30   N   NH1   0  -0.640  15.4126  -2.6511  60.8871
 D9A  C31   C   CH1   0  -0.222  14.3986  -3.2879  61.6787
 D9A  C32   C   CH2   0  -0.594  15.0251  -4.2884  62.6395
 D9A  C33   C   C     0   0.563  15.6856  -5.4210  61.8965
 D9A  O34   O   OH1   0  -0.591  16.7049  -5.9315  62.5758
 D9A  O35   O   O     0  -0.430  15.3164  -5.8450  60.8320
 D9A  O36   O   O     0  -0.490  14.3185  -2.7531  58.9127
 D9A  C38   C   C     0   0.575  13.5102  -2.3012  62.4263
 D9A  O39   O   O     0  -0.439  12.8574  -2.6005  63.3938
 D9A  O40   O   OH1   0  -0.576  13.4983  -1.1050  61.8680
 D9A  H5    H   HCH1  0   0.259  15.6580  -1.6962  56.9711
 D9A  H7    H   HCH1  0   0.242  18.7613  -2.3976  55.7290
 D9A  H8    H   HCR6  0   0.285  14.6936  -4.2994  54.2259
 D9A  H9    H   HCR6  0   0.287  14.0290  -2.7896  52.4292
 D9A  H11   H   HCR6  0   0.281  17.0718  -0.0235  53.6148
 D9A  H13   H   HCR6  0   0.256  17.9470   1.1356  56.4151
 D9A  H14   H   HCR6  0   0.260  19.2615   3.0171  55.5255
 D9A  H15   H   HCR6  0   0.284  20.9765   2.6558  53.8207
 D9A  H19   H   HCH3  0   0.261  22.9659   0.8014  51.4588
 D9A  H19A  H   HCH3  0   0.230  21.6699   1.9880  51.6982
 D9A  H19B  H   HCH3  0   0.230  22.9329   1.7849  52.9323
 D9A  H21   H   HCH3  0   0.241  21.2671  -3.4800  53.8848
 D9A  H21A  H   HCH3  0   0.239  22.1787  -1.9808  54.1406
 D9A  H21B  H   HCH3  0   0.217  21.1073  -2.5992  55.4156
 D9A  H23   H   HCH2  0   0.260  16.5878  -5.8960  56.6212
 D9A  H23A  H   HCH2  0   0.256  16.0438  -5.6438  54.9793
 D9A  H25   H   HCH3  0   0.232  18.9905  -7.7515  54.5667
 D9A  H25A  H   HCH3  0   0.228  17.8085  -7.8573  55.8694
 D9A  H25B  H   HCH3  0   0.227  17.2731  -7.5762  54.2113
 D9A  H26   H   HCH3  0   0.227  20.2470  -5.9507  55.7591
 D9A  H26A  H   HCH3  0   0.223  19.4523  -4.4941  56.3291
 D9A  H26B  H   HCH3  0   0.229  19.1142  -6.0361  57.1115
 D9A  H27   H   HCH3  0   0.232  19.4086  -5.5787  53.3952
 D9A  H27A  H   HCH3  0   0.227  17.6918  -5.3125  53.0933
 D9A  H27B  H   HCH3  0   0.238  18.6514  -4.0834  53.9174
 D9A  H28   H   HCH2  0   0.273  17.3880  -1.9081  59.4762
 D9A  H28A  H   HCH2  0   0.302  16.2757  -0.6075  59.0740
 D9A  HN30  H   HNH1  0   0.407  16.2320  -2.3075  61.3644
 D9A  H31   H   HCH1  0   0.317  13.7300  -3.8204  60.9950
 D9A  H32   H   HCH2  0   0.289  15.7364  -3.7968  63.3066
 D9A  H32A  H   HCH2  0   0.313  14.2543  -4.7285  63.2775
 D9A  H34   H   HOH1  0   0.481  17.0764  -6.6877  62.0964
 D9A  H40   H   HOH1  0   0.487  12.8834  -0.5249  62.3425

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
 D9A  C1   C2    aromatic  1.400  0.020  1.400
 D9A  C1   C7    single    1.514  0.020  1.514
 D9A  C1   C11   aromatic  1.388  0.020  1.388
 D9A  CL1  C10   single    1.732  0.020  1.732
 D9A  C2   N3    single    1.416  0.020  1.416
 D9A  C2   C8    aromatic  1.391  0.020  1.391
 D9A  N3   C4    single    1.365  0.020  1.365
 D9A  N3   C23   single    1.464  0.020  1.464
 D9A  C4   C5    single    1.535  0.020  1.535
 D9A  C4   O22   double    1.215  0.020  1.215
 D9A  C5   O6    single    1.412  0.020  1.412
 D9A  C5   C28   single    1.515  0.020  1.515
 D9A  O6   C7    single    1.415  0.020  1.415
 D9A  C7   C12   single    1.508  0.020  1.508
 D9A  C8   C9    aromatic  1.384  0.020  1.384
 D9A  C9   C10   aromatic  1.384  0.020  1.384
 D9A  C10  C11   aromatic  1.384  0.020  1.384
 D9A  C12  C13   aromatic  1.394  0.020  1.394
 D9A  C12  C17   aromatic  1.389  0.020  1.389
 D9A  C13  C14   aromatic  1.383  0.020  1.383
 D9A  C14  C15   aromatic  1.390  0.020  1.390
 D9A  C15  C16   aromatic  1.390  0.020  1.390
 D9A  C16  C17   aromatic  1.404  0.020  1.404
 D9A  C16  O18   single    1.344  0.020  1.344
 D9A  C17  O20   single    1.362  0.020  1.362
 D9A  O18  C19   single    1.414  0.020  1.414
 D9A  O20  C21   single    1.423  0.020  1.423
 D9A  C23  C24   single    1.537  0.020  1.537
 D9A  C24  C25   single    1.531  0.020  1.531
 D9A  C24  C26   single    1.527  0.020  1.527
 D9A  C24  C27   single    1.529  0.020  1.529
 D9A  C28  C29   single    1.511  0.020  1.511
 D9A  C29  N30   single    1.346  0.020  1.346
 D9A  C29  O36   double    1.221  0.020  1.221
 D9A  N30  C31   single    1.435  0.020  1.435
 D9A  C31  C32   single    1.522  0.020  1.522
 D9A  C31  C38   single    1.524  0.020  1.524
 D9A  C32  C33   single    1.507  0.020  1.507
 D9A  C33  O34   single    1.327  0.020  1.327
 D9A  C33  O35   double    1.204  0.020  1.204
 D9A  C38  O39   double    1.205  0.020  1.205
 D9A  C38  O40   single    1.320  0.020  1.320
 D9A  C5   H5    single    0.970  0.020  1.090
 D9A  C7   H7    single    0.970  0.020  1.090
 D9A  C8   H8    single    0.930  0.020  1.080
 D9A  C9   H9    single    0.930  0.020  1.080
 D9A  C11  H11   single    0.930  0.020  1.080
 D9A  C13  H13   single    0.930  0.020  1.080
 D9A  C14  H14   single    0.930  0.020  1.080
 D9A  C15  H15   single    0.930  0.020  1.080
 D9A  C19  H19   single    0.970  0.020  1.090
 D9A  C19  H19A  single    0.970  0.020  1.090
 D9A  C19  H19B  single    0.970  0.020  1.090
 D9A  C21  H21   single    0.970  0.020  1.090
 D9A  C21  H21A  single    0.970  0.020  1.090
 D9A  C21  H21B  single    0.970  0.020  1.090
 D9A  C23  H23   single    0.970  0.020  1.090
 D9A  C23  H23A  single    0.970  0.020  1.090
 D9A  C25  H25   single    0.970  0.020  1.090
 D9A  C25  H25A  single    0.970  0.020  1.090
 D9A  C25  H25B  single    0.970  0.020  1.090
 D9A  C26  H26   single    0.970  0.020  1.090
 D9A  C26  H26A  single    0.970  0.020  1.090
 D9A  C26  H26B  single    0.970  0.020  1.090
 D9A  C27  H27   single    0.970  0.020  1.090
 D9A  C27  H27A  single    0.970  0.020  1.090
 D9A  C27  H27B  single    0.970  0.020  1.090
 D9A  C28  H28   single    0.970  0.020  1.090
 D9A  C28  H28A  single    0.970  0.020  1.090
 D9A  N30  HN30  single    0.860  0.020  1.020
 D9A  C31  H31   single    0.970  0.020  1.090
 D9A  C32  H32   single    0.970  0.020  1.090
 D9A  C32  H32A  single    0.970  0.020  1.090
 D9A  O34  H34   single    0.850  0.020  0.980
 D9A  O40  H40   single    0.850  0.020  0.980

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
 D9A  C11   C1   C7    122.04  3.000
 D9A  C11   C1   C2    119.40  3.000
 D9A  C7    C1   C2    118.56  3.000
 D9A  C8    C2   N3    120.34  3.000
 D9A  C8    C2   C1    119.60  3.000
 D9A  N3    C2   C1    120.06  3.000
 D9A  C23   N3   C4    119.25  3.000
 D9A  C23   N3   C2    119.76  3.000
 D9A  C4    N3   C2    120.79  3.000
 D9A  O22   C4   C5    121.09  3.000
 D9A  O22   C4   N3    122.80  3.000
 D9A  C5    C4   N3    116.11  3.000
 D9A  H5    C5   C28   108.80  3.000
 D9A  H5    C5   O6    110.48  3.000
 D9A  C28   C5   O6    106.76  3.000
 D9A  H5    C5   C4    109.00  3.000
 D9A  C28   C5   C4    110.50  3.000
 D9A  O6    C5   C4    111.26  3.000
 D9A  C7    O6   C5    116.39  3.000
 D9A  H7    C7   C12   108.81  3.000
 D9A  H7    C7   O6    108.77  3.000
 D9A  C12   C7   O6    107.78  3.000
 D9A  H7    C7   C1    106.68  3.000
 D9A  C12   C7   C1    113.06  3.000
 D9A  O6    C7   C1    111.65  3.000
 D9A  H8    C8   C9    118.47  3.000
 D9A  H8    C8   C2    120.68  3.000
 D9A  C9    C8   C2    120.84  3.000
 D9A  H9    C9   C10   120.93  3.000
 D9A  H9    C9   C8    119.97  3.000
 D9A  C10   C9   C8    119.09  3.000
 D9A  C11   C10  C9    120.93  3.000
 D9A  C11   C10  CL1   119.42  3.000
 D9A  C9    C10  CL1   119.65  3.000
 D9A  H11   C11  C10   119.81  3.000
 D9A  H11   C11  C1    120.07  3.000
 D9A  C10   C11  C1    120.12  3.000
 D9A  C17   C12  C13   119.55  3.000
 D9A  C17   C12  C7    119.06  3.000
 D9A  C13   C12  C7    121.30  3.000
 D9A  H13   C13  C14   119.96  3.000
 D9A  H13   C13  C12   120.22  3.000
 D9A  C14   C13  C12   119.82  3.000
 D9A  H14   C14  C15   119.13  3.000
 D9A  H14   C14  C13   119.88  3.000
 D9A  C15   C14  C13   120.99  3.000
 D9A  H15   C15  C16   121.01  3.000
 D9A  H15   C15  C14   119.27  3.000
 D9A  C16   C15  C14   119.72  3.000
 D9A  O18   C16  C17   115.86  3.000
 D9A  O18   C16  C15   124.80  3.000
 D9A  C17   C16  C15   119.33  3.000
 D9A  O20   C17  C16   119.38  3.000
 D9A  O20   C17  C12   120.00  3.000
 D9A  C16   C17  C12   120.58  3.000
 D9A  C19   O18  C16   118.28  3.000
 D9A  H19B  C19  H19A  108.82  3.000
 D9A  H19B  C19  H19   108.75  3.000
 D9A  H19A  C19  H19   108.89  3.000
 D9A  H19B  C19  O18   112.01  3.000
 D9A  H19A  C19  O18   111.81  3.000
 D9A  H19   C19  O18   106.46  3.000
 D9A  C21   O20  C17   114.47  3.000
 D9A  H21B  C21  H21A  108.74  3.000
 D9A  H21B  C21  H21   108.71  3.000
 D9A  H21A  C21  H21   108.87  3.000
 D9A  H21B  C21  O20   111.40  3.000
 D9A  H21A  C21  O20   111.93  3.000
 D9A  H21   C21  O20   107.09  3.000
 D9A  H23A  C23  H23   106.64  3.000
 D9A  H23A  C23  C24   108.38  3.000
 D9A  H23   C23  C24   109.58  3.000
 D9A  H23A  C23  N3    108.21  3.000
 D9A  H23   C23  N3    107.55  3.000
 D9A  C24   C23  N3    116.09  3.000
 D9A  C27   C24  C26   109.74  3.000
 D9A  C27   C24  C25   108.95  3.000
 D9A  C26   C24  C25   108.94  3.000
 D9A  C27   C24  C23   111.14  3.000
 D9A  C26   C24  C23   111.89  3.000
 D9A  C25   C24  C23   106.05  3.000
 D9A  H25B  C25  H25A  107.80  3.000
 D9A  H25B  C25  H25   107.65  3.000
 D9A  H25A  C25  H25   107.62  3.000
 D9A  H25B  C25  C24   111.50  3.000
 D9A  H25A  C25  C24   111.47  3.000
 D9A  H25   C25  C24   110.62  3.000
 D9A  H26B  C26  H26A  107.71  3.000
 D9A  H26B  C26  H26   108.03  3.000
 D9A  H26A  C26  H26   106.96  3.000
 D9A  H26B  C26  C24   111.59  3.000
 D9A  H26A  C26  C24   112.25  3.000
 D9A  H26   C26  C24   110.10  3.000
 D9A  H27B  C27  H27A  107.76  3.000
 D9A  H27B  C27  H27   107.02  3.000
 D9A  H27A  C27  H27   107.62  3.000
 D9A  H27B  C27  C24   112.49  3.000
 D9A  H27A  C27  C24   111.51  3.000
 D9A  H27   C27  C24   110.20  3.000
 D9A  H28A  C28  H28   107.11  3.000
 D9A  H28A  C28  C29   107.85  3.000
 D9A  H28   C28  C29   110.97  3.000
 D9A  H28A  C28  C5    108.60  3.000
 D9A  H28   C28  C5    110.74  3.000
 D9A  C29   C28  C5    111.40  3.000
 D9A  O36   C29  N30   123.30  3.000
 D9A  O36   C29  C28   122.14  3.000
 D9A  N30   C29  C28   114.54  3.000
 D9A  HN30  N30  C31   117.64  3.000
 D9A  HN30  N30  C29   118.52  3.000
 D9A  C31   N30  C29   123.72  3.000
 D9A  H31   C31  C38   105.39  3.000
 D9A  H31   C31  C32   109.02  3.000
 D9A  C38   C31  C32   110.85  3.000
 D9A  H31   C31  N30   107.63  3.000
 D9A  C38   C31  N30   113.28  3.000
 D9A  C32   C31  N30   110.43  3.000
 D9A  H32A  C32  H32   106.49  3.000
 D9A  H32A  C32  C33   107.11  3.000
 D9A  H32   C32  C33   110.74  3.000
 D9A  H32A  C32  C31   110.05  3.000
 D9A  H32   C32  C31   110.96  3.000
 D9A  C33   C32  C31   111.30  3.000
 D9A  O35   C33  O34   123.55  3.000
 D9A  O35   C33  C32   124.49  3.000
 D9A  O34   C33  C32   111.93  3.000
 D9A  H34   O34  C33   109.96  3.000
 D9A  O40   C38  O39   124.03  3.000
 D9A  O40   C38  C31   112.62  3.000
 D9A  O39   C38  C31   123.30  3.000
 D9A  H40   O40  C38   109.94  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
 D9A  CONST_01  C9    C8   C2   C1      0.00   0.0  0
 D9A  CONST_02  C9    C10  C11  C1      0.00   0.0  0
 D9A  CONST_03  C10   C11  C1   C2      0.00   0.0  0
 D9A  CONST_04  C10   C9   C8   C2      0.00   0.0  0
 D9A  CONST_05  C11   C1   C2   C8      0.00   0.0  0
 D9A  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 D9A  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 D9A  CONST_08  C15   C16  C17  C12     0.00   0.0  0
 D9A  CONST_09  C16   C17  C12  C13     0.00   0.0  0
 D9A  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 D9A  CONST_11  C17   C12  C13  C14     0.00   0.0  0
 D9A  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 D9A  CONST_13  C14   C13  C12  C7    180.00   0.0  0
 D9A  CONST_14  C16   C17  C12  C7    180.00   0.0  0
 D9A  CONST_15  C5    C4   N3   C2      0.00   0.0  0
 D9A  CONST_16  CL1   C10  C11  C1    180.00   0.0  0
 D9A  CONST_17  C8    C9   C10  CL1   180.00   0.0  0
 D9A  CONST_18  O20   C17  C12  C7      0.00   0.0  0
 D9A  CONST_19  O18   C16  C17  C12   180.00   0.0  0
 D9A  CONST_20  O20   C17  C12  C13   180.00   0.0  0
 D9A  CONST_21  O18   C16  C15  C14   180.00   0.0  0
 D9A  CONST_22  O20   C17  C16  C15   180.00   0.0  0
 D9A  CONST_23  O22   C4   N3   C2    180.00   0.0  0
 D9A  CONST_24  C23   N3   C4   C5    180.00   0.0  0
 D9A  CONST_25  H8    C8   C2   C1    180.00   0.0  0
 D9A  CONST_26  H11   C11  C1   C2    180.00   0.0  0
 D9A  CONST_27  H9    C9   C8   C2    180.00   0.0  0
 D9A  CONST_28  H13   C13  C12  C7      0.00   0.0  0
 D9A  CONST_29  H14   C14  C13  C12   180.00   0.0  0
 D9A  CONST_30  H15   C15  C14  C13   180.00   0.0  0
 D9A  CONST_31  C23   N3   C4   O22     0.00   0.0  0
 D9A  CONST_32  C31   N30  C29  C28   180.00   0.0  0
 D9A  CONST_33  O36   C29  N30  C31     0.00   0.0  0
 D9A  CONST_34  HN30  N30  C29  C28     0.00   0.0  0
 D9A  CONST_35  H40   O40  C38  C31   180.00   0.0  0
 D9A  CONST_36  H34   O34  C33  C32   180.00   0.0  0
 D9A  Var_01    C4    N3   C2   C1     49.96  30.0  1
 D9A  Var_02    C24   C23  N3   C2     86.53  30.0  3
 D9A  Var_03    C25   C24  C23  N3   -179.37  30.0  3
 D9A  Var_04    N30   C29  C28  C5    154.57  30.0  3
 D9A  Var_05    H19   C19  O18  C16  -178.98  30.0  3
 D9A  Var_06    H21   C21  O20  C17   178.01  30.0  3
 D9A  Var_07    O34   C33  C32  C31   151.09  30.0  3
 D9A  Var_08    H25   C25  C24  C23  -179.11  30.0  3
 D9A  Var_09    H26   C26  C24  C23   176.83  30.0  3
 D9A  Var_10    H27   C27  C24  C23  -173.84  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
 D9A  chir_01  C5   C4   O6   C28  positiv
 D9A  chir_02  C7   O6   C1   C12  negativ
 D9A  chir_03  C31  N30  C38  C32  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
 D9A  plan-1  C7    0.020
 D9A  plan-1  C12   0.020
 D9A  plan-1  C13   0.020
 D9A  plan-1  C14   0.020
 D9A  plan-1  C15   0.020
 D9A  plan-1  C16   0.020
 D9A  plan-1  C17   0.020
 D9A  plan-1  O18   0.020
 D9A  plan-1  O20   0.020
 D9A  plan-1  H13   0.020
 D9A  plan-1  H14   0.020
 D9A  plan-1  H15   0.020
 D9A  plan-2  C1    0.020
 D9A  plan-2  CL1   0.020
 D9A  plan-2  C2    0.020
 D9A  plan-2  N3    0.020
 D9A  plan-2  C7    0.020
 D9A  plan-2  C8    0.020
 D9A  plan-2  C9    0.020
 D9A  plan-2  C10   0.020
 D9A  plan-2  C11   0.020
 D9A  plan-2  H8    0.020
 D9A  plan-2  H9    0.020
 D9A  plan-2  H11   0.020
 D9A  plan-3  C2    0.020
 D9A  plan-3  N3    0.020
 D9A  plan-3  C4    0.020
 D9A  plan-3  C5    0.020
 D9A  plan-3  O22   0.020
 D9A  plan-3  C23   0.020
 D9A  plan-4  C28   0.020
 D9A  plan-4  C29   0.020
 D9A  plan-4  N30   0.020
 D9A  plan-4  C31   0.020
 D9A  plan-4  O36   0.020
 D9A  plan-4  HN30  0.020
 D9A  plan-5  C32   0.020
 D9A  plan-5  C33   0.020
 D9A  plan-5  O34   0.020
 D9A  plan-5  O35   0.020
 D9A  plan-5  H34   0.020
 D9A  plan-6  C31   0.020
 D9A  plan-6  C38   0.020
 D9A  plan-6  O39   0.020
 D9A  plan-6  O40   0.020
 D9A  plan-6  H40   0.020

