# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:43:38 2020
#   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  71  40  .  2021-08-08  2022-09-22
;
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   0.069  -1.5592  -0.6827   0.8203
 D9A  CL1   CL  CL     0  -0.125  -3.2023   0.6012   4.2223
 D9A  C2    C   CR6    0   0.299  -1.6965  -2.0720   0.9274
 D9A  N3    N   NT     0  -0.568  -1.2041  -2.9175  -0.0982
 D9A  C4    C   C      0   0.539   0.0717  -2.7785  -0.5683
 D9A  C5    C   CH1    0  -0.079   0.8921  -1.6516   0.0674
 D9A  O6    O   O2     0  -0.476   0.4866  -0.3965  -0.4319
 D9A  C7    C   CH1    0   0.007  -0.8961  -0.1105  -0.4133
 D9A  C8    C   CR16   0  -0.298  -2.3074  -2.6167   2.0523
 D9A  C9    C   CR16   0  -0.221  -2.7826  -1.8037   3.0663
 D9A  C10   C   CR6    0  -0.039  -2.6208  -0.4329   2.9604
 D9A  C11   C   CR16   0  -0.256  -1.9996   0.1260   1.8579
 D9A  C12   C   C      0  -0.076  -1.0526   1.3833  -0.5584
 D9A  C13   C   C1     0  -0.360   0.0120   2.2484  -0.3135
 D9A  C14   C   C1     0  -0.261  -0.1680   3.6130  -0.4543
 D9A  C15   C   C1     0  -0.394  -1.3889   4.1361  -0.8598
 D9A  C16   C   C      0   0.337  -2.4523   3.2801  -1.1248
 D9A  C17   C   C      0   0.258  -2.2853   1.8968  -0.9504
 D9A  O18   O   O2     0  -0.467  -3.6629   3.6784  -1.5578
 D9A  C19   C   CH3    0  -0.436  -3.8823   5.0580  -1.7693
 D9A  O20   O   O2     0  -0.486  -3.3002   1.0288  -1.2001
 D9A  C21   C   CH3    0  -0.411  -4.4742   1.1398  -0.4018
 D9A  O22   O   O      0  -0.459   0.5361  -3.5034  -1.4278
 D9A  C23   C   CH2    0  -0.286  -2.0238  -4.0297  -0.5781
 D9A  C24   C   CT     0  -0.094  -3.0871  -3.6779  -1.6307
 D9A  C25   C   CH3    0  -0.651  -2.4548  -3.0541  -2.8735
 D9A  C26   C   CH3    0  -0.645  -3.7516  -5.0013  -2.0186
 D9A  C27   C   CH3    0  -0.661  -4.1482  -2.7336  -1.0658
 D9A  C28   C   CH2    0  -0.587   2.3694  -1.7725  -0.2395
 D9A  C29   C   C      0   0.566   3.1510  -0.7294   0.5408
 D9A  N30   N   NH1    0  -0.644   4.0011   0.0041  -0.1735
 D9A  C31   C   CH1    0  -0.159   4.9147   0.9460   0.4315
 D9A  C32   C   CH2    0  -0.590   5.7190   1.6501  -0.6704
 D9A  C33   C   C      0   0.416   6.4884   0.6942  -1.5962
 D9A  O34   O   OC    -1  -0.615   5.7860  -0.0687  -2.3063
 D9A  O35   O   O      0  -0.601   7.7306   0.7397  -1.5853
 D9A  O36   O   O      0  -0.524   3.0160  -0.6187   1.7557
 D9A  C38   C   C      0   0.414   4.1959   2.0347   1.2666
 D9A  O39   O   O      0  -0.588   3.1537   2.5174   0.7887
 D9A  O40   O   OC    -1  -0.619   4.7746   2.3861   2.3142
 D9A  H5    H   HCH1   0   0.257   0.7683  -1.6965   1.1567
 D9A  H7    H   HCH1   0   0.252  -1.3684  -0.5921  -1.2818
 D9A  H8    H   HCR6   0   0.284  -2.4076  -3.6878   2.1604
 D9A  H9    H   HCR6   0   0.286  -3.2581  -2.2416   3.9328
 D9A  H11   H   HCR6   0   0.283  -1.8771   1.1992   1.7945
 D9A  H13   H   H      0   0.303   0.9786   1.8702  -0.0108
 D9A  H14   H   H      0   0.251   0.6571   4.2835  -0.2528
 D9A  H15   H   H      0   0.280  -1.4963   5.2063  -0.9749
 D9A  H19   H   HCH3   0   0.260  -4.9053   5.1559  -2.1237
 D9A  H19A  H   HCH3   0   0.229  -3.7721   5.6377  -0.8493
 D9A  H19B  H   HCH3   0   0.229  -3.2074   5.4668  -2.5258
 D9A  H21   H   HCH3   0   0.218  -4.2496   1.4954   0.6059
 D9A  H21A  H   HCH3   0   0.236  -5.2107   1.8031  -0.8549
 D9A  H21B  H   HCH3   0   0.240  -4.9022   0.1416  -0.3228
 D9A  H23   H   HCH2   0   0.260  -1.3492  -4.7771  -0.9918
 D9A  H23A  H   HCH2   0   0.257  -2.5148  -4.4964   0.2764
 D9A  H25   H   HCH3   0   0.228  -1.6952  -3.7058  -3.3073
 D9A  H25A  H   HCH3   0   0.229  -3.2165  -2.8772  -3.6356
 D9A  H25B  H   HCH3   0   0.232  -1.9864  -2.0928  -2.6544
 D9A  H26   H   HCH3   0   0.227  -4.2082  -5.4903  -1.1555
 D9A  H26A  H   HCH3   0   0.232  -4.5360  -4.8326  -2.7579
 D9A  H26B  H   HCH3   0   0.227  -3.0289  -5.6952  -2.4541
 D9A  H27   H   HCH3   0   0.238  -3.7418  -1.7495  -0.8301
 D9A  H27A  H   HCH3   0   0.231  -4.9462  -2.5871  -1.7969
 D9A  H27B  H   HCH3   0   0.226  -4.6034  -3.1338  -0.1570
 D9A  H28   H   HCH2   0   0.276   2.7242  -2.7552   0.0800
 D9A  H28A  H   HCH2   0   0.257   2.5439  -1.6987  -1.3135
 D9A  HN30  H   HNH1   0   0.387   4.1805  -0.2158  -1.1479
 D9A  H31   H   HCH1   0   0.211   5.6112   0.4100   1.0875
 D9A  H32   H   HCH2   0   0.225   5.0205   2.2417  -1.2711
 D9A  H32A  H   HCH2   0   0.221   6.4050   2.3467  -0.1858

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    1.513  0.020  1.513
 D9A  C1   C11   aromatic  1.387  0.020  1.387
 D9A  CL1  C10   single    1.732  0.020  1.732
 D9A  C2   N3    single    1.417  0.020  1.417
 D9A  C2   C8    aromatic  1.391  0.020  1.391
 D9A  N3   C4    single    1.367  0.020  1.367
 D9A  N3   C23   single    1.463  0.020  1.463
 D9A  C4   C5    single    1.532  0.020  1.532
 D9A  C4   O22   double    1.217  0.020  1.217
 D9A  C5   O6    single    1.410  0.020  1.410
 D9A  C5   C28   single    1.514  0.020  1.514
 D9A  O6   C7    single    1.412  0.020  1.412
 D9A  C7   C12   single    1.509  0.020  1.509
 D9A  C8   C9    aromatic  1.384  0.020  1.384
 D9A  C9   C10   aromatic  1.384  0.020  1.384
 D9A  C10  C11   aromatic  1.383  0.020  1.383
 D9A  C12  C13   aromatic  1.393  0.020  1.393
 D9A  C12  C17   aromatic  1.392  0.020  1.392
 D9A  C13  C14   aromatic  1.384  0.020  1.384
 D9A  C14  C15   aromatic  1.389  0.020  1.389
 D9A  C15  C16   aromatic  1.391  0.020  1.391
 D9A  C16  C17   aromatic  1.404  0.020  1.404
 D9A  C16  O18   single    1.346  0.020  1.346
 D9A  C17  O20   single    1.359  0.020  1.359
 D9A  O18  C19   single    1.413  0.020  1.413
 D9A  O20  C21   single    1.424  0.020  1.424
 D9A  C23  C24   single    1.537  0.020  1.537
 D9A  C24  C25   single    1.528  0.020  1.528
 D9A  C24  C26   single    1.531  0.020  1.531
 D9A  C24  C27   single    1.529  0.020  1.529
 D9A  C28  C29   single    1.519  0.020  1.519
 D9A  C29  N30   single    1.331  0.020  1.331
 D9A  C29  O36   double    1.227  0.020  1.227
 D9A  N30  C31   single    1.445  0.020  1.445
 D9A  C31  C32   single    1.535  0.020  1.535
 D9A  C31  C38   single    1.549  0.020  1.549
 D9A  C32  C33   single    1.537  0.020  1.537
 D9A  C33  O34   deloc     1.257  0.020  1.257
 D9A  C33  O35   deloc     1.243  0.020  1.243
 D9A  C38  O39   deloc     1.244  0.020  1.244
 D9A  C38  O40   deloc     1.247  0.020  1.247
 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

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    121.91  3.000
 D9A  C11   C1   C2    119.34  3.000
 D9A  C7    C1   C2    118.73  3.000
 D9A  C8    C2   N3    120.27  3.000
 D9A  C8    C2   C1    119.57  3.000
 D9A  N3    C2   C1    120.16  3.000
 D9A  C23   N3   C4    119.19  3.000
 D9A  C23   N3   C2    119.76  3.000
 D9A  C4    N3   C2    120.83  3.000
 D9A  O22   C4   C5    121.81  3.000
 D9A  O22   C4   N3    122.59  3.000
 D9A  C5    C4   N3    115.59  3.000
 D9A  H5    C5   C28   107.94  3.000
 D9A  H5    C5   O6    110.82  3.000
 D9A  C28   C5   O6    106.26  3.000
 D9A  H5    C5   C4    108.75  3.000
 D9A  C28   C5   C4    112.32  3.000
 D9A  O6    C5   C4    110.72  3.000
 D9A  C7    O6   C5    117.20  3.000
 D9A  H7    C7   C12   108.24  3.000
 D9A  H7    C7   O6    108.75  3.000
 D9A  C12   C7   O6    107.51  3.000
 D9A  H7    C7   C1    106.86  3.000
 D9A  C12   C7   C1    114.04  3.000
 D9A  O6    C7   C1    111.30  3.000
 D9A  H8    C8   C9    118.49  3.000
 D9A  H8    C8   C2    120.63  3.000
 D9A  C9    C8   C2    120.88  3.000
 D9A  H9    C9   C10   120.93  3.000
 D9A  H9    C9   C8    120.02  3.000
 D9A  C10   C9   C8    119.05  3.000
 D9A  C11   C10  C9    120.90  3.000
 D9A  C11   C10  CL1   119.35  3.000
 D9A  C9    C10  CL1   119.74  3.000
 D9A  H11   C11  C10   119.89  3.000
 D9A  H11   C11  C1    119.89  3.000
 D9A  C10   C11  C1    120.20  3.000
 D9A  C17   C12  C13   119.81  3.000
 D9A  C17   C12  C7    118.96  3.000
 D9A  C13   C12  C7    121.23  3.000
 D9A  H13   C13  C14   119.33  3.000
 D9A  H13   C13  C12   121.00  3.000
 D9A  C14   C13  C12   119.67  3.000
 D9A  H14   C14  C15   119.42  3.000
 D9A  H14   C14  C13   119.54  3.000
 D9A  C15   C14  C13   121.04  3.000
 D9A  H15   C15  C16   120.85  3.000
 D9A  H15   C15  C14   119.41  3.000
 D9A  C16   C15  C14   119.74  3.000
 D9A  O18   C16  C17   116.01  3.000
 D9A  O18   C16  C15   124.53  3.000
 D9A  C17   C16  C15   119.46  3.000
 D9A  O20   C17  C16   121.18  3.000
 D9A  O20   C17  C12   118.54  3.000
 D9A  C16   C17  C12   120.25  3.000
 D9A  C19   O18  C16   118.48  3.000
 D9A  H19B  C19  H19A  108.77  3.000
 D9A  H19B  C19  H19   108.77  3.000
 D9A  H19A  C19  H19   108.75  3.000
 D9A  H19B  C19  O18   111.90  3.000
 D9A  H19A  C19  O18   112.10  3.000
 D9A  H19   C19  O18   106.44  3.000
 D9A  C21   O20  C17   117.58  3.000
 D9A  H21B  C21  H21A  108.81  3.000
 D9A  H21B  C21  H21   108.21  3.000
 D9A  H21A  C21  H21   108.94  3.000
 D9A  H21B  C21  O20   107.05  3.000
 D9A  H21A  C21  O20   111.81  3.000
 D9A  H21   C21  O20   111.91  3.000
 D9A  H23A  C23  H23   106.44  3.000
 D9A  H23A  C23  C24   108.85  3.000
 D9A  H23   C23  C24   109.00  3.000
 D9A  H23A  C23  N3    108.70  3.000
 D9A  H23   C23  N3    107.43  3.000
 D9A  C24   C23  N3    116.00  3.000
 D9A  C27   C24  C26   109.05  3.000
 D9A  C27   C24  C25   109.62  3.000
 D9A  C26   C24  C25   109.06  3.000
 D9A  C27   C24  C23   111.62  3.000
 D9A  C26   C24  C23   106.02  3.000
 D9A  C25   C24  C23   111.36  3.000
 D9A  H25B  C25  H25A  107.26  3.000
 D9A  H25B  C25  H25   107.89  3.000
 D9A  H25A  C25  H25   107.76  3.000
 D9A  H25B  C25  C24   111.96  3.000
 D9A  H25A  C25  C24   110.20  3.000
 D9A  H25   C25  C24   111.58  3.000
 D9A  H26B  C26  H26A  107.68  3.000
 D9A  H26B  C26  H26   107.90  3.000
 D9A  H26A  C26  H26   107.71  3.000
 D9A  H26B  C26  C24   111.28  3.000
 D9A  H26A  C26  C24   110.49  3.000
 D9A  H26   C26  C24   111.61  3.000
 D9A  H27B  C27  H27A  107.55  3.000
 D9A  H27B  C27  H27   107.82  3.000
 D9A  H27A  C27  H27   107.22  3.000
 D9A  H27B  C27  C24   111.74  3.000
 D9A  H27A  C27  C24   110.04  3.000
 D9A  H27   C27  C24   112.25  3.000
 D9A  H28A  C28  H28   107.27  3.000
 D9A  H28A  C28  C29   112.15  3.000
 D9A  H28   C28  C29   107.48  3.000
 D9A  H28A  C28  C5    110.51  3.000
 D9A  H28   C28  C5    109.24  3.000
 D9A  C29   C28  C5    110.07  3.000
 D9A  O36   C29  N30   123.49  3.000
 D9A  O36   C29  C28   120.92  3.000
 D9A  N30   C29  C28   115.56  3.000
 D9A  HN30  N30  C31   115.55  3.000
 D9A  HN30  N30  C29   120.59  3.000
 D9A  C31   N30  C29   122.58  3.000
 D9A  H31   C31  C38   108.40  3.000
 D9A  H31   C31  C32   108.70  3.000
 D9A  C38   C31  C32   107.92  3.000
 D9A  H31   C31  N30   109.48  3.000
 D9A  C38   C31  N30   112.99  3.000
 D9A  C32   C31  N30   109.25  3.000
 D9A  H32A  C32  H32   107.45  3.000
 D9A  H32A  C32  C33   110.48  3.000
 D9A  H32   C32  C33   108.96  3.000
 D9A  H32A  C32  C31   107.67  3.000
 D9A  H32   C32  C31   107.90  3.000
 D9A  C33   C32  C31   114.16  3.000
 D9A  O35   C33  O34   125.85  3.000
 D9A  O35   C33  C32   118.17  3.000
 D9A  O34   C33  C32   115.98  3.000
 D9A  O40   C38  O39   127.02  3.000
 D9A  O40   C38  C31   115.82  3.000
 D9A  O39   C38  C31   117.02  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  Var_01    C4    N3   C2   C1     50.10  30.0  1
 D9A  Var_02    C24   C23  N3   C2     82.72  30.0  3
 D9A  Var_03    C25   C24  C23  N3     58.67  30.0  3
 D9A  Var_04    N30   C29  C28  C5   -129.61  30.0  3
 D9A  Var_05    H19   C19  O18  C16   179.33  30.0  3
 D9A  Var_06    H21   C21  O20  C17   -31.10  30.0  3
 D9A  Var_07    O34   C33  C32  C31    65.13  30.0  3
 D9A  Var_08    H25   C25  C24  C23    56.33  30.0  3
 D9A  Var_09    H26   C26  C24  C23    59.31  30.0  3
 D9A  Var_10    H27   C27  C24  C23    66.81  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-6  C31   0.020
 D9A  plan-6  C38   0.020
 D9A  plan-6  O39   0.020
 D9A  plan-6  O40   0.020

