# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 21:45:46 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-(1-methylethyl)-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4
#
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
 882  882  '(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-(1-methylethyl)-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid'  ligand  76  42  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_882
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
 882  N1    N  NR5   0  -0.539   0.5260  25.7909  20.4868
 882  C4    C  CR5   0   0.342   1.6932  25.5843  19.8135
 882  C5    C  CR5   0  -0.025   1.5329  26.0133  18.5069
 882  C6    C  CH1   0  -0.113   0.3893  25.5755  21.9348
 882  C7    C  CH2   0  -0.548   2.9333  25.0020  20.4040
 882  C8    C  CH2   0  -0.475   2.8932  23.4742  20.5557
 882  C10   C  CH2   0  -0.482   4.2654  21.3282  20.4798
 882  C13   C  CH3   0  -0.660  -0.3337  24.2770  22.2675
 882  C15   C  CR16  0  -0.398   3.9349  26.8597  15.7135
 882  C17   C  CR16  0  -0.303  -4.6645  27.7364  20.0458
 882  C20   C  CR16  0  -0.250  -5.9533  28.1795  19.7769
 882  C21   C  CR16  0  -0.300   3.0713  24.6320  17.1209
 882  C22   C  CR16  0  -0.395  -1.9790  26.7400  15.3381
 882  C24   C  CR16  0  -0.398   4.0319  24.4835  16.1317
 882  C26   C  CR16  0  -0.325  -3.8689  29.0222  18.1709
 882  C28   C  CR6   0   0.519  -1.6863  28.0202  14.9093
 882  O7    O  OH1   0  -0.590   2.9056  17.0982  18.5524
 882  O6    O  O     0  -0.452   2.1228  18.9364  17.5678
 882  C35   C  CH2   0  -0.601   3.6084  19.1506  19.4526
 882  C11   C  CH1   0   0.033   3.4578  20.6667  19.3712
 882  O3    O  OH1   0  -0.670   3.9102  21.1714  18.1322
 882  C9    C  CH1   0   0.050   4.2802  22.8559  20.4380
 882  O4    O  OH1   0  -0.671   5.1582  23.3722  21.4226
 882  C27   C  CR6   0   0.006   2.5334  25.8818  17.4372
 882  C30   C  CR6   0   0.512   4.4433  25.6053  15.4394
 882  F1    F  F     0  -0.317   5.3685  25.4744  14.4737
 882  C18   C  CR16  0  -0.289   2.9867  26.9884  16.7181
 882  C14   C  CH3   0  -0.676  -0.1974  26.7850  22.6507
 882  C2    C  CR5   0   0.185  -0.3827  26.3703  19.6326
 882  C1    C  CR5   0   0.001   0.2198  26.5302  18.3973
 882  C31   C  CR6   0  -0.036  -0.4262  27.0414  17.1730
 882  C25   C  CR16  0  -0.273  -1.3418  26.2582  16.4722
 882  C19   C  CR16  0  -0.401  -0.7857  28.8283  15.5746
 882  C16   C  CR16  0  -0.285  -0.1604  28.3284  16.7082
 882  C3    C  C     0   0.463  -1.8136  26.5956  19.9249
 882  O1    O  O     0  -0.457  -2.5191  25.7854  20.5037
 882  N2    N  NH1   0  -0.729  -2.2773  27.7754  19.4357
 882  C32   C  CR6   0   0.361  -3.6107  28.1551  19.2343
 882  C23   C  CR16  0  -0.249  -5.1567  29.4644  17.9202
 882  C29   C  CR16  0  -0.268  -6.2105  29.0411  18.7204
 882  H6    H  HCH1  0   0.262   1.4128  25.4773  22.2929
 882  H71   H  HCH2  0   0.261   3.7458  25.2615  19.7221
 882  H72   H  HCH2  0   0.267   3.1897  25.4765  21.3534
 882  H81   H  HCH2  0   0.238   2.4423  23.1861  21.5113
 882  H82   H  HCH2  0   0.248   2.2474  23.0543  19.7820
 882  H101  H  HCH2  0   0.232   3.8608  20.9942  21.4415
 882  H102  H  HCH2  0   0.236   5.3012  20.9757  20.4335
 882  H131  H  HCH3  0   0.231  -0.2614  24.0912  23.3394
 882  H132  H  HCH3  0   0.248  -1.3843  24.3223  21.9957
 882  H133  H  HCH3  0   0.234   0.1203  23.4307  21.7527
 882  H15   H  HCR6  0   0.278   4.2793  27.7253  15.1629
 882  H17   H  HCR6  0   0.271  -4.4906  27.0830  20.8855
 882  H20   H  HCR6  0   0.258  -6.7636  27.8493  20.4143
 882  H21   H  HCR6  0   0.256   2.7340  23.7479  17.6459
 882  H22   H  HCR6  0   0.282  -2.6911  26.1288  14.7994
 882  H24   H  HCR6  0   0.275   4.4447  23.5096  15.9030
 882  H26   H  HCR6  0   0.260  -3.0539  29.3437  17.5323
 882  HO7   H  HOH1  0   0.482   2.3879  16.6512  17.8656
 882  H351  H  HCH2  0   0.286   3.3099  18.7966  20.4437
 882  H352  H  HCH2  0   0.286   4.6591  18.8642  19.3351
 882  H11   H  HCH1  0   0.218   2.3966  20.9069  19.5180
 882  HO3   H  HOH1  0   0.450   3.2932  20.8740  17.4554
 882  H9    H  HCH1  0   0.230   4.7089  23.1740  19.4833
 882  HO4   H  HOH1  0   0.440   4.8104  23.1367  22.2897
 882  H18   H  HCR6  0   0.250   2.6142  27.9752  16.9553
 882  H141  H  HCH3  0   0.249  -0.0427  26.6651  23.7230
 882  H142  H  HCH3  0   0.243   0.3008  27.7054  22.3450
 882  H143  H  HCH3  0   0.239  -1.2683  26.8954  22.4925
 882  H25   H  HCR6  0   0.261  -1.5627  25.2559  16.8164
 882  H19   H  HCR6  0   0.283  -0.5790  29.8306  15.2235
 882  H16   H  HCR6  0   0.273   0.5315  28.9625  17.2478
 882  HN2   H  HNH1  0   0.417  -1.5954  28.3741  18.9968
 882  H23   H  HCR6  0   0.260  -5.3349  30.1356  17.0902
 882  H29   H  HCR6  0   0.256  -7.2184  29.3819  18.5245
 882  F2    F  F     0  -0.314  -2.3003  28.4962  13.8144
 882  C36   C  C     0   0.559   2.7980  18.4131  18.4231

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
 882  N1   C2    aromatic  1.375  0.020  1.375
 882  N1   C4    aromatic  1.363  0.020  1.363
 882  N1   C6    single    1.470  0.020  1.470
 882  C4   C5    aromatic  1.385  0.020  1.385
 882  C4   C7    single    1.492  0.020  1.492
 882  C5   C27   single    1.470  0.020  1.470
 882  C5   C1    aromatic  1.415  0.020  1.415
 882  C6   C13   single    1.523  0.020  1.523
 882  C6   C14   single    1.523  0.020  1.523
 882  C6   H6    single    0.970  0.020  1.090
 882  C7   C8    single    1.536  0.020  1.536
 882  C7   H71   single    0.970  0.020  1.090
 882  C7   H72   single    0.970  0.020  1.090
 882  C8   C9    single    1.523  0.020  1.523
 882  C8   H81   single    0.970  0.020  1.090
 882  C8   H82   single    0.970  0.020  1.090
 882  C10  C11   single    1.523  0.020  1.523
 882  C10  C9    single    1.528  0.020  1.528
 882  C10  H101  single    0.970  0.020  1.090
 882  C10  H102  single    0.970  0.020  1.090
 882  C13  H131  single    0.970  0.020  1.090
 882  C13  H132  single    0.970  0.020  1.090
 882  C13  H133  single    0.970  0.020  1.090
 882  C15  C30   aromatic  1.381  0.020  1.381
 882  C15  C18   aromatic  1.387  0.020  1.387
 882  C15  H15   single    0.930  0.020  1.080
 882  C17  C32   aromatic  1.394  0.020  1.394
 882  C17  C20   aromatic  1.389  0.020  1.389
 882  C17  H17   single    0.930  0.020  1.080
 882  C20  C29   aromatic  1.387  0.020  1.387
 882  C20  H20   single    0.930  0.020  1.080
 882  C21  C24   aromatic  1.387  0.020  1.387
 882  C21  C27   aromatic  1.397  0.020  1.397
 882  C21  H21   single    0.930  0.020  1.080
 882  C22  C28   aromatic  1.382  0.020  1.382
 882  C22  C25   aromatic  1.387  0.020  1.387
 882  C22  H22   single    0.930  0.020  1.080
 882  C24  C30   aromatic  1.381  0.020  1.381
 882  C24  H24   single    0.930  0.020  1.080
 882  C26  C32   aromatic  1.396  0.020  1.396
 882  C26  C23   aromatic  1.384  0.020  1.384
 882  C26  H26   single    0.930  0.020  1.080
 882  C28  F2    single    1.342  0.020  1.342
 882  C28  C19   aromatic  1.381  0.020  1.381
 882  O7   C36   single    1.326  0.020  1.326
 882  O7   HO7   single    0.850  0.020  0.980
 882  C36  O6    double    1.209  0.020  1.209
 882  C36  C35   single    1.504  0.020  1.504
 882  C35  C11   single    1.526  0.020  1.526
 882  C35  H351  single    0.970  0.020  1.090
 882  C35  H352  single    0.970  0.020  1.090
 882  C11  O3    single    1.412  0.020  1.412
 882  C11  H11   single    0.970  0.020  1.090
 882  O3   HO3   single    0.850  0.020  0.980
 882  C9   O4    single    1.417  0.020  1.417
 882  C9   H9    single    0.970  0.020  1.090
 882  O4   HO4   single    0.850  0.020  0.980
 882  C27  C18   aromatic  1.395  0.020  1.395
 882  C30  F1    single    1.344  0.020  1.344
 882  C18  H18   single    0.930  0.020  1.080
 882  C14  H141  single    0.970  0.020  1.090
 882  C14  H142  single    0.970  0.020  1.090
 882  C14  H143  single    0.970  0.020  1.090
 882  C2   C1    aromatic  1.384  0.020  1.384
 882  C2   C3    single    1.478  0.020  1.478
 882  C1   C31   single    1.476  0.020  1.476
 882  C31  C25   aromatic  1.394  0.020  1.394
 882  C31  C16   aromatic  1.394  0.020  1.394
 882  C25  H25   single    0.930  0.020  1.080
 882  C19  C16   aromatic  1.388  0.020  1.388
 882  C19  H19   single    0.930  0.020  1.080
 882  C16  H16   single    0.930  0.020  1.080
 882  C3   N2    single    1.359  0.020  1.359
 882  C3   O1    double    1.220  0.020  1.220
 882  N2   C32   single    1.401  0.020  1.401
 882  N2   HN2   single    0.860  0.020  1.020
 882  C23  C29   aromatic  1.389  0.020  1.389
 882  C23  H23   single    0.930  0.020  1.080
 882  C29  H29   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
 882  C2    N1   C6    127.74  3.000
 882  C6    N1   C4    122.94  3.000
 882  C2    N1   C4    108.83  3.000
 882  C7    C4   C5    126.21  3.000
 882  C7    C4   N1    125.12  3.000
 882  C5    C4   N1    108.67  3.000
 882  C1    C5   C27   127.41  3.000
 882  C1    C5   C4    107.07  3.000
 882  C27   C5   C4    125.45  3.000
 882  H6    C6   C14   106.21  3.000
 882  H6    C6   C13   107.31  3.000
 882  C14   C6   C13   113.05  3.000
 882  H6    C6   N1    104.46  3.000
 882  C14   C6   N1    112.48  3.000
 882  C13   C6   N1    112.59  3.000
 882  H72   C7   H71   105.37  3.000
 882  H72   C7   C8    110.64  3.000
 882  H71   C7   C8    108.51  3.000
 882  H72   C7   C4    111.70  3.000
 882  H71   C7   C4    106.17  3.000
 882  C8    C7   C4    113.93  3.000
 882  H82   C8   H81   105.88  3.000
 882  H82   C8   C9    109.13  3.000
 882  H81   C8   C9    109.61  3.000
 882  H82   C8   C7    109.15  3.000
 882  H81   C8   C7    111.02  3.000
 882  C9    C8   C7    111.86  3.000
 882  H102  C10  H101  106.75  3.000
 882  H102  C10  C9    108.14  3.000
 882  H101  C10  C9    109.41  3.000
 882  H102  C10  C11   109.33  3.000
 882  H101  C10  C11   108.11  3.000
 882  C9    C10  C11   114.80  3.000
 882  H133  C13  H132  108.49  3.000
 882  H133  C13  H131  107.73  3.000
 882  H132  C13  H131  108.50  3.000
 882  H133  C13  C6    111.17  3.000
 882  H132  C13  C6    111.65  3.000
 882  H131  C13  C6    109.18  3.000
 882  H15   C15  C18   120.78  3.000
 882  H15   C15  C30   120.56  3.000
 882  C18   C15  C30   118.66  3.000
 882  H17   C17  C32   120.89  3.000
 882  H17   C17  C20   119.59  3.000
 882  C32   C17  C20   119.52  3.000
 882  H20   C20  C29   119.94  3.000
 882  H20   C20  C17   118.89  3.000
 882  C29   C20  C17   121.16  3.000
 882  H21   C21  C27   120.07  3.000
 882  H21   C21  C24   118.32  3.000
 882  C27   C21  C24   121.60  3.000
 882  H22   C22  C25   120.87  3.000
 882  H22   C22  C28   120.55  3.000
 882  C25   C22  C28   118.58  3.000
 882  H24   C24  C30   120.76  3.000
 882  H24   C24  C21   120.75  3.000
 882  C30   C24  C21   118.49  3.000
 882  H26   C26  C23   119.86  3.000
 882  H26   C26  C32   119.59  3.000
 882  C23   C26  C32   120.55  3.000
 882  C19   C28  F2    118.93  3.000
 882  C19   C28  C22   122.07  3.000
 882  F2    C28  C22   119.00  3.000
 882  HO7   O7   C36   110.18  3.000
 882  H352  C35  H351  105.93  3.000
 882  H352  C35  C11   110.42  3.000
 882  H351  C35  C11   110.06  3.000
 882  H352  C35  C36   108.38  3.000
 882  H351  C35  C36   108.33  3.000
 882  C11   C35  C36   113.43  3.000
 882  H11   C11  O3    110.41  3.000
 882  H11   C11  C35   107.80  3.000
 882  O3    C11  C35   111.73  3.000
 882  H11   C11  C10   108.67  3.000
 882  O3    C11  C10   108.28  3.000
 882  C35   C11  C10   109.90  3.000
 882  HO3   O3   C11   107.52  3.000
 882  H9    C9   O4    104.94  3.000
 882  H9    C9   C10   108.56  3.000
 882  O4    C9   C10   110.57  3.000
 882  H9    C9   C8    107.84  3.000
 882  O4    C9   C8    111.27  3.000
 882  C10   C9   C8    113.25  3.000
 882  HO4   O4   C9    108.22  3.000
 882  C18   C27  C21   117.89  3.000
 882  C18   C27  C5    121.67  3.000
 882  C21   C27  C5    120.45  3.000
 882  F1    C30  C24   119.09  3.000
 882  F1    C30  C15   118.99  3.000
 882  C24   C30  C15   121.92  3.000
 882  H18   C18  C27   119.92  3.000
 882  H18   C18  C15   118.62  3.000
 882  C27   C18  C15   121.44  3.000
 882  H143  C14  H142  108.87  3.000
 882  H143  C14  H141  107.09  3.000
 882  H142  C14  H141  107.69  3.000
 882  H143  C14  C6    113.04  3.000
 882  H142  C14  C6    111.26  3.000
 882  H141  C14  C6    108.68  3.000
 882  C3    C2   C1    125.50  3.000
 882  C3    C2   N1    125.53  3.000
 882  C1    C2   N1    108.39  3.000
 882  C31   C1   C2    126.16  3.000
 882  C31   C1   C5    126.65  3.000
 882  C2    C1   C5    107.02  3.000
 882  C16   C31  C25   118.45  3.000
 882  C16   C31  C1    120.86  3.000
 882  C25   C31  C1    120.67  3.000
 882  H25   C25  C31   119.63  3.000
 882  H25   C25  C22   119.20  3.000
 882  C31   C25  C22   121.17  3.000
 882  H19   C19  C16   120.84  3.000
 882  H19   C19  C28   120.69  3.000
 882  C16   C19  C28   118.47  3.000
 882  H16   C16  C19   118.96  3.000
 882  H16   C16  C31   119.76  3.000
 882  C19   C16  C31   121.27  3.000
 882  N2    C3   O1    123.37  3.000
 882  O1    C3   C2    123.53  3.000
 882  N2    C3   C2    113.05  3.000
 882  HN2   N2   C32   114.85  3.000
 882  HN2   N2   C3    116.21  3.000
 882  C32   N2   C3    127.73  3.000
 882  N2    C32  C26   116.99  3.000
 882  N2    C32  C17   123.66  3.000
 882  C26   C32  C17   119.34  3.000
 882  H23   C23  C29   120.38  3.000
 882  H23   C23  C26   119.35  3.000
 882  C29   C23  C26   120.26  3.000
 882  H29   C29  C23   120.43  3.000
 882  H29   C29  C20   120.41  3.000
 882  C23   C29  C20   119.16  3.000
 882  C35   C36  O6    124.97  3.000
 882  C35   C36  O7    112.09  3.000
 882  O6    C36  O7    122.94  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
 882  CONST_01  C5    C1   C2   N1      0.00   0.0  0
 882  CONST_02  C31   C1   C2   N1    180.00   0.0  0
 882  CONST_03  C27   C5   C4   N1    180.00   0.0  0
 882  CONST_04  C1    C5   C4   N1      0.00   0.0  0
 882  CONST_05  C1    C2   N1   C4      0.00   0.0  0
 882  CONST_08  C2    C1   C5   C4      0.00   0.0  0
 882  CONST_09  C31   C1   C5   C4    180.00   0.0  0
 882  CONST_10  C2    N1   C4   C5      0.00   0.0  0
 882  CONST_11  C24   C21  C27  C5    180.00   0.0  0
 882  CONST_12  C15   C18  C27  C5    180.00   0.0  0
 882  CONST_15  C21   C24  C30  C15     0.00   0.0  0
 882  CONST_16  C21   C27  C18  C15     0.00   0.0  0
 882  CONST_17  C23   C26  C32  C17     0.00   0.0  0
 882  CONST_18  C23   C29  C20  C17     0.00   0.0  0
 882  CONST_19  C26   C32  C17  C20     0.00   0.0  0
 882  CONST_20  C26   C23  C29  C20     0.00   0.0  0
 882  CONST_22  C16   C19  C28  C22     0.00   0.0  0
 882  CONST_23  C1    C31  C25  C22   180.00   0.0  0
 882  CONST_24  C16   C31  C25  C22     0.00   0.0  0
 882  CONST_25  C18   C27  C21  C24     0.00   0.0  0
 882  CONST_26  C18   C15  C30  C24     0.00   0.0  0
 882  CONST_27  C31   C25  C22  C28     0.00   0.0  0
 882  CONST_28  C31   C16  C19  C28     0.00   0.0  0
 882  CONST_29  C2    C1   C5   C27   180.00   0.0  0
 882  CONST_30  C31   C1   C5   C27     0.00   0.0  0
 882  CONST_31  C30   C24  C21  C27     0.00   0.0  0
 882  CONST_32  C30   C15  C18  C27     0.00   0.0  0
 882  CONST_36  C19   C16  C31  C1    180.00   0.0  0
 882  CONST_37  C19   C28  C22  C25     0.00   0.0  0
 882  CONST_38  C19   C16  C31  C25     0.00   0.0  0
 882  CONST_39  C29   C20  C17  C32     0.00   0.0  0
 882  CONST_40  C29   C23  C26  C32     0.00   0.0  0
 882  CONST_41  C3    C2   N1   C4    180.00   0.0  0
 882  CONST_42  C6    N1   C4   C5    180.00   0.0  0
 882  CONST_43  C3    C2   C1   C5    180.00   0.0  0
 882  CONST_44  C1    C2   N1   C6    180.00   0.0  0
 882  CONST_45  C2    N1   C4   C7    180.00   0.0  0
 882  CONST_46  C27   C5   C4   C7      0.00   0.0  0
 882  CONST_47  C1    C5   C4   C7    180.00   0.0  0
 882  CONST_48  N2    C32  C17  C20   180.00   0.0  0
 882  CONST_49  F1    C30  C24  C21   180.00   0.0  0
 882  CONST_50  C18   C15  C30  F1    180.00   0.0  0
 882  CONST_51  C3    C2   C1   C31     0.00   0.0  0
 882  CONST_52  F2    C28  C22  C25   180.00   0.0  0
 882  CONST_53  C16   C19  C28  F2    180.00   0.0  0
 882  CONST_54  C23   C26  C32  N2    180.00   0.0  0
 882  CONST_55  H21   C21  C27  C5      0.00   0.0  0
 882  CONST_56  H18   C18  C27  C5      0.00   0.0  0
 882  CONST_57  H24   C24  C30  C15   180.00   0.0  0
 882  CONST_58  H26   C26  C32  C17   180.00   0.0  0
 882  CONST_59  H29   C29  C20  C17   180.00   0.0  0
 882  CONST_60  H23   C23  C29  C20   180.00   0.0  0
 882  CONST_61  H19   C19  C28  C22   180.00   0.0  0
 882  CONST_62  H15   C15  C30  C24   180.00   0.0  0
 882  CONST_63  H17   C17  C32  C26   180.00   0.0  0
 882  CONST_64  H25   C25  C22  C28   180.00   0.0  0
 882  CONST_65  H16   C16  C19  C28   180.00   0.0  0
 882  CONST_66  H22   C22  C25  C31   180.00   0.0  0
 882  CONST_67  H20   C20  C17  C32   180.00   0.0  0
 882  CONST_72  C32   N2   C3   O1      0.00   0.0  0
 882  CONST_73  HO7   O7   C36  O6      0.00   0.0  0
 882  Var_01    N2    C3   C2   N1    141.67  30.0  2
 882  Var_02    C8    C7   C4   N1     78.13  30.0  2
 882  Var_03    C13   C6   N1   C4   -103.15  30.0  2
 882  Var_04    C9    C8   C7   C4    149.88  30.0  3
 882  Var_05    H131  C13  C6   N1    170.80  30.0  3
 882  Var_06    H141  C14  C6   N1   -165.98  30.0  3
 882  Var_07    C11   C35  C36  O7   -177.43  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
 882  chir_01  C11  C10  C35  O3  positiv
 882  chir_02  C9   O4   C10  C8  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
 882  plan-1  N1   0.020
 882  plan-1  C4   0.020
 882  plan-1  C5   0.020
 882  plan-1  C6   0.020
 882  plan-1  C7   0.020
 882  plan-1  C27  0.020
 882  plan-1  C2   0.020
 882  plan-1  C1   0.020
 882  plan-1  C31  0.020
 882  plan-1  C3   0.020
 882  plan-2  C5   0.020
 882  plan-2  C15  0.020
 882  plan-2  C21  0.020
 882  plan-2  C24  0.020
 882  plan-2  C27  0.020
 882  plan-2  C30  0.020
 882  plan-2  F1   0.020
 882  plan-2  C18  0.020
 882  plan-2  H15  0.020
 882  plan-2  H21  0.020
 882  plan-2  H24  0.020
 882  plan-2  H18  0.020
 882  plan-3  C17  0.020
 882  plan-3  C20  0.020
 882  plan-3  C26  0.020
 882  plan-3  N2   0.020
 882  plan-3  C32  0.020
 882  plan-3  C23  0.020
 882  plan-3  C29  0.020
 882  plan-3  H17  0.020
 882  plan-3  H20  0.020
 882  plan-3  H26  0.020
 882  plan-3  H23  0.020
 882  plan-3  H29  0.020
 882  plan-4  C22  0.020
 882  plan-4  C28  0.020
 882  plan-4  C1   0.020
 882  plan-4  C31  0.020
 882  plan-4  C25  0.020
 882  plan-4  C19  0.020
 882  plan-4  C16  0.020
 882  plan-4  H22  0.020
 882  plan-4  H25  0.020
 882  plan-4  H19  0.020
 882  plan-4  H16  0.020
 882  plan-4  F2   0.020
 882  plan-5  C2   0.020
 882  plan-5  C3   0.020
 882  plan-5  O1   0.020
 882  plan-5  N2   0.020
 882  plan-5  C32  0.020
 882  plan-5  HN2  0.020
 882  plan-6  O7   0.020
 882  plan-6  O6   0.020
 882  plan-6  C35  0.020
 882  plan-6  HO7  0.020
 882  plan-6  C36  0.020

