# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 21:07:18 2020
#   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  75  42  .  2021-08-06  2021-08-06  
;
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  -0.532  -0.7148   0.8949  -1.0939
 882  C4    C  CR5    0   0.345   0.2247  -0.1006  -1.1825
 882  C5    C  CR5    0  -0.037  -0.3763  -1.2950  -0.8420
 882  C6    C  CH1    0  -0.129  -0.4785   2.2728  -1.5478
 882  C7    C  CH2    0  -0.555   1.6625   0.1468  -1.4977
 882  C8    C  CH2    0  -0.453   2.4284   0.7638  -0.3252
 882  C10   C  CH2    0  -0.478   4.6042   1.5973   0.6003
 882  C13   C  CH3    0  -0.663  -1.4431   2.6867  -2.6513
 882  C15   C  C1     0  -0.404   1.5438  -4.4227  -1.7335
 882  C17   C  CR16   0  -0.347  -3.9520   3.7050   1.8809
 882  C20   C  CR16   0  -0.244  -4.8870   4.6252   2.3219
 882  C21   C  C1     0  -0.280   0.2353  -3.3263   0.4567
 882  C22   C  CR16   0  -0.400  -4.5713  -2.6281   1.3519
 882  C24   C  C1     0  -0.397   0.8307  -4.5733   0.5701
 882  C26   C  CR16   0  -0.311  -5.5214   2.8762   0.2512
 882  C28   C  CR6    0   0.510  -4.6992  -3.8078   0.6463
 882  O7    O  OC    -1  -0.623   8.8476   2.8816   2.5108
 882  O6    O  O      0  -0.617   8.7056   0.8175   1.6915
 882  C35   C  CH2    0  -0.585   6.6930   2.0612   1.9173
 882  C11   C  CH1    0   0.044   6.1285   1.5132   0.6134
 882  O3    O  OH1    0  -0.668   6.7253   2.1451  -0.5032
 882  C9    C  CH1    0   0.046   3.9072   1.0060  -0.6245
 882  O4    O  OH1    0  -0.662   4.0721   1.7923  -1.7884
 882  C27   C  C      0  -0.013   0.2775  -2.6080  -0.7389
 882  C30   C  C      0   0.511   1.4780  -5.0988  -0.5316
 882  F1    F  F      0  -0.317   2.0597  -6.3064  -0.4304
 882  C18   C  C1     0  -0.296   0.9338  -3.1797  -1.8288
 882  C14   C  CH3    0  -0.676  -0.4348   3.2949  -0.4164
 882  C2    C  CR5    0   0.164  -1.9109   0.3394  -0.7120
 882  C1    C  CR5    0   0.048  -1.7379  -1.0162  -0.5468
 882  C31   C  CR6    0  -0.002  -2.7639  -1.9786  -0.1299
 882  C25   C  CR16   0  -0.307  -3.5957  -1.7228   0.9601
 882  C19   C  CR16   0  -0.397  -3.8893  -4.1055  -0.4327
 882  C16   C  CR16   0  -0.287  -2.9259  -3.1848  -0.8138
 882  C3    C  C      0   0.451  -3.2085   1.0563  -0.5746
 882  O1    O  O      0  -0.438  -4.1491   0.8165  -1.3083
 882  N2    N  NH1    0  -0.733  -3.2475   1.9305   0.4628
 882  C32   C  CR6    0   0.373  -4.2585   2.8224   0.8421
 882  C23   C  CR16   0  -0.245  -6.4472   3.8081   0.7030
 882  C29   C  CR16   0  -0.270  -6.1440   4.6848   1.7338
 882  H6    H  HCH1   0   0.268   0.5144   2.2495  -1.9922
 882  H71   H  HCH2   0   0.265   2.1219  -0.8110  -1.7485
 882  H72   H  HCH2   0   0.258   1.7683   0.7644  -2.3922
 882  H81   H  HCH2   0   0.227   1.9669   1.7088  -0.0180
 882  H82   H  HCH2   0   0.238   2.3481   0.0946   0.5354
 882  H101  H  HCH2   0   0.231   4.2392   1.0715   1.4878
 882  H102  H  HCH2   0   0.220   4.2854   2.6414   0.7296
 882  H131  H  HCH3   0   0.236  -2.4494   2.8814  -2.2810
 882  H132  H  HCH3   0   0.251  -1.0868   3.6137  -3.1008
 882  H133  H  HCH3   0   0.248  -1.5012   1.9319  -3.4348
 882  H15   H  H      0   0.278   2.0510  -4.8588  -2.5841
 882  H17   H  HCR6   0   0.270  -2.9735   3.6708   2.3468
 882  H20   H  HCR6   0   0.262  -4.6290   5.2984   3.1290
 882  H21   H  H      0   0.255  -0.2664  -2.9023   1.3170
 882  H22   H  HCR6   0   0.278  -5.2105  -2.4215   2.2005
 882  H24   H  H      0   0.277   0.7972  -5.1232   1.5018
 882  H26   H  HCR6   0   0.281  -5.7900   2.2024  -0.5453
 882  H351  H  HCH2   0   0.223   6.2291   1.5225   2.7523
 882  H352  H  HCH2   0   0.202   6.4024   3.1107   2.0368
 882  H11   H  HCH1   0   0.209   6.4167   0.4602   0.5346
 882  HO3   H  HOH1   0   0.431   6.4028   3.0511  -0.5418
 882  H9    H  HCH1   0   0.219   4.3707   0.0409  -0.8609
 882  HO4   H  HOH1   0   0.435   3.7444   2.6782  -1.6004
 882  H18   H  H      0   0.263   0.9585  -2.6539  -2.7750
 882  H141  H  HCH3   0   0.247   0.1290   2.9276   0.4411
 882  H142  H  HCH3   0   0.253   0.0578   4.1990  -0.7738
 882  H143  H  HCH3   0   0.227  -1.4286   3.5837  -0.0796
 882  H25   H  HCR6   0   0.254  -3.4766  -0.8112   1.5322
 882  H19   H  HCR6   0   0.278  -4.0080  -5.0372  -0.9704
 882  H16   H  HCR6   0   0.258  -2.2970  -3.4090  -1.6654
 882  HN2   H  HNH1   0   0.423  -2.4290   1.9412   1.0530
 882  H23   H  HCR6   0   0.260  -7.4240   3.8387   0.2376
 882  H29   H  HCR6   0   0.257  -6.8763   5.4029   2.0773
 882  C36   C  C      0   0.408   8.2186   1.9115   2.0409
 882  F2    F  F      0  -0.317  -5.6348  -4.6957   1.0235

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  1.373  0.020  1.373
 882  N1   C4    aromatic  1.372  0.020  1.372
 882  N1   C6    single    1.470  0.020  1.470
 882  C4   C5    aromatic  1.380  0.020  1.380
 882  C4   C7    single    1.493  0.020  1.493
 882  C5   C27   single    1.470  0.020  1.470
 882  C5   C1    aromatic  1.421  0.020  1.421
 882  C6   C13   single    1.523  0.020  1.523
 882  C6   C14   single    1.525  0.020  1.525
 882  C6   H6    single    0.970  0.020  1.090
 882  C7   C8    single    1.530  0.020  1.530
 882  C7   H71   single    0.970  0.020  1.090
 882  C7   H72   single    0.970  0.020  1.090
 882  C8   C9    single    1.528  0.020  1.528
 882  C8   H81   single    0.970  0.020  1.090
 882  C8   H82   single    0.970  0.020  1.090
 882  C10  C11   single    1.527  0.020  1.527
 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  1.388  0.020  1.388
 882  C15  H15   single    0.930  0.020  1.080
 882  C17  C32   aromatic  1.397  0.020  1.397
 882  C17  C20   aromatic  1.384  0.020  1.384
 882  C17  H17   single    0.930  0.020  1.080
 882  C20  C29   aromatic  1.389  0.020  1.389
 882  C20  H20   single    0.930  0.020  1.080
 882  C21  C24   aromatic  1.386  0.020  1.386
 882  C21  C27   aromatic  1.395  0.020  1.395
 882  C21  H21   single    0.930  0.020  1.080
 882  C22  C28   aromatic  1.381  0.020  1.381
 882  C22  C25   aromatic  1.387  0.020  1.387
 882  C22  H22   single    0.930  0.020  1.080
 882  C24  C30   aromatic  1.382  0.020  1.382
 882  C24  H24   single    0.930  0.020  1.080
 882  C26  C32   aromatic  1.395  0.020  1.395
 882  C26  C23   aromatic  1.389  0.020  1.389
 882  C26  H26   single    0.930  0.020  1.080
 882  C28  F2    single    1.344  0.020  1.344
 882  C28  C19   aromatic  1.382  0.020  1.382
 882  O7   C36   deloc     1.248  0.020  1.248
 882  C36  O6    deloc     1.247  0.020  1.247
 882  C36  C35   single    1.538  0.020  1.538
 882  C35  C11   single    1.523  0.020  1.523
 882  C35  H351  single    0.970  0.020  1.090
 882  C35  H352  single    0.970  0.020  1.090
 882  C11  O3    single    1.415  0.020  1.415
 882  C11  H11   single    0.970  0.020  1.090
 882  O3   HO3   single    0.850  0.020  0.980
 882  C9   O4    single    1.414  0.020  1.414
 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  1.377  0.020  1.377
 882  C2   C3    single    1.489  0.020  1.489
 882  C1   C31   single    1.467  0.020  1.467
 882  C31  C25   aromatic  1.395  0.020  1.395
 882  C31  C16   aromatic  1.396  0.020  1.396
 882  C25  H25   single    0.930  0.020  1.080
 882  C19  C16   aromatic  1.386  0.020  1.386
 882  C19  H19   single    0.930  0.020  1.080
 882  C16  H16   single    0.930  0.020  1.080
 882  C3   N2    single    1.357  0.020  1.357
 882  C3   O1    double    1.217  0.020  1.217
 882  N2   C32   single    1.401  0.020  1.401
 882  N2   HN2   single    0.860  0.020  1.020
 882  C23  C29   aromatic  1.387  0.020  1.387
 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    127.24  3.000
 882  C6    N1   C4    123.39  3.000
 882  C2    N1   C4    108.72  3.000
 882  C7    C4   C5    127.96  3.000
 882  C7    C4   N1    123.58  3.000
 882  C5    C4   N1    108.30  3.000
 882  C1    C5   C27   125.93  3.000
 882  C1    C5   C4    107.38  3.000
 882  C27   C5   C4    126.63  3.000
 882  H6    C6   C14   106.93  3.000
 882  H6    C6   C13   106.73  3.000
 882  C14   C6   C13   111.93  3.000
 882  H6    C6   N1    104.64  3.000
 882  C14   C6   N1    113.81  3.000
 882  C13   C6   N1    112.13  3.000
 882  H72   C7   H71   105.50  3.000
 882  H72   C7   C8    110.55  3.000
 882  H71   C7   C8    108.61  3.000
 882  H72   C7   C4    111.10  3.000
 882  H71   C7   C4    107.97  3.000
 882  C8    C7   C4    112.77  3.000
 882  H82   C8   H81   106.04  3.000
 882  H82   C8   C9    108.80  3.000
 882  H81   C8   C9    109.01  3.000
 882  H82   C8   C7    108.64  3.000
 882  H81   C8   C7    110.60  3.000
 882  C9    C8   C7    113.46  3.000
 882  H102  C10  H101  105.32  3.000
 882  H102  C10  C9    109.23  3.000
 882  H101  C10  C9    108.18  3.000
 882  H102  C10  C11   109.93  3.000
 882  H101  C10  C11   107.44  3.000
 882  C9    C10  C11   116.16  3.000
 882  H133  C13  H132  108.06  3.000
 882  H133  C13  H131  108.60  3.000
 882  H132  C13  H131  106.86  3.000
 882  H133  C13  C6    111.50  3.000
 882  H132  C13  C6    108.83  3.000
 882  H131  C13  C6    112.78  3.000
 882  H15   C15  C18   120.86  3.000
 882  H15   C15  C30   120.61  3.000
 882  C18   C15  C30   118.52  3.000
 882  H17   C17  C32   119.84  3.000
 882  H17   C17  C20   119.59  3.000
 882  C32   C17  C20   120.58  3.000
 882  H20   C20  C29   120.32  3.000
 882  H20   C20  C17   119.35  3.000
 882  C29   C20  C17   120.33  3.000
 882  H21   C21  C27   119.56  3.000
 882  H21   C21  C24   119.10  3.000
 882  C27   C21  C24   121.34  3.000
 882  H22   C22  C25   120.81  3.000
 882  H22   C22  C28   120.60  3.000
 882  C25   C22  C28   118.58  3.000
 882  H24   C24  C30   120.50  3.000
 882  H24   C24  C21   120.94  3.000
 882  C30   C24  C21   118.56  3.000
 882  H26   C26  C23   119.59  3.000
 882  H26   C26  C32   120.98  3.000
 882  C23   C26  C32   119.43  3.000
 882  C19   C28  F2    119.01  3.000
 882  C19   C28  C22   121.94  3.000
 882  F2    C28  C22   119.05  3.000
 882  H352  C35  H351  105.98  3.000
 882  H352  C35  C11   109.86  3.000
 882  H351  C35  C11   108.56  3.000
 882  H352  C35  C36   110.35  3.000
 882  H351  C35  C36   108.10  3.000
 882  C11   C35  C36   113.67  3.000
 882  H11   C11  O3    105.18  3.000
 882  H11   C11  C35   108.08  3.000
 882  O3    C11  C35   111.01  3.000
 882  H11   C11  C10   108.38  3.000
 882  O3    C11  C10   112.94  3.000
 882  C35   C11  C10   110.95  3.000
 882  HO3   O3   C11   108.10  3.000
 882  H9    C9   O4    105.23  3.000
 882  H9    C9   C10   108.69  3.000
 882  O4    C9   C10   113.04  3.000
 882  H9    C9   C8    108.16  3.000
 882  O4    C9   C8    111.23  3.000
 882  C10   C9   C8    110.23  3.000
 882  HO4   O4   C9    108.12  3.000
 882  C18   C27  C21   118.21  3.000
 882  C18   C27  C5    121.36  3.000
 882  C21   C27  C5    120.42  3.000
 882  F1    C30  C24   118.97  3.000
 882  F1    C30  C15   119.00  3.000
 882  C24   C30  C15   122.02  3.000
 882  H18   C18  C27   119.64  3.000
 882  H18   C18  C15   119.00  3.000
 882  C27   C18  C15   121.35  3.000
 882  H143  C14  H142  107.10  3.000
 882  H143  C14  H141  108.56  3.000
 882  H142  C14  H141  107.69  3.000
 882  H143  C14  C6    112.40  3.000
 882  H142  C14  C6    109.00  3.000
 882  H141  C14  C6    111.87  3.000
 882  C3    C2   C1    124.94  3.000
 882  C3    C2   N1    126.16  3.000
 882  C1    C2   N1    108.80  3.000
 882  C31   C1   C2    126.31  3.000
 882  C31   C1   C5    126.90  3.000
 882  C2    C1   C5    106.78  3.000
 882  C16   C31  C25   118.16  3.000
 882  C16   C31  C1    120.58  3.000
 882  C25   C31  C1    121.26  3.000
 882  H25   C25  C31   120.10  3.000
 882  H25   C25  C22   118.52  3.000
 882  C31   C25  C22   121.36  3.000
 882  H19   C19  C16   120.77  3.000
 882  H19   C19  C28   120.61  3.000
 882  C16   C19  C28   118.62  3.000
 882  H16   C16  C19   118.86  3.000
 882  H16   C16  C31   119.80  3.000
 882  C19   C16  C31   121.33  3.000
 882  N2    C3   O1    124.45  3.000
 882  O1    C3   C2    121.54  3.000
 882  N2    C3   C2    113.94  3.000
 882  HN2   N2   C32   114.86  3.000
 882  HN2   N2   C3    115.50  3.000
 882  C32   N2   C3    129.64  3.000
 882  N2    C32  C26   124.28  3.000
 882  N2    C32  C17   116.44  3.000
 882  C26   C32  C17   119.28  3.000
 882  H23   C23  C29   119.94  3.000
 882  H23   C23  C26   118.72  3.000
 882  C29   C23  C26   121.34  3.000
 882  H29   C29  C23   120.51  3.000
 882  H29   C29  C20   120.44  3.000
 882  C23   C29  C20   119.05  3.000
 882  C35   C36  O6    116.75  3.000
 882  C35   C36  O7    117.03  3.000
 882  O6    C36  O7    126.19  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_68  C32   N2   C3   C2   180.00   0.0  0
 882  CONST_69  C3    N2   C32  C17  180.00   0.0  0
 882  CONST_70  C3    N2   C32  C26    0.00   0.0  0
 882  CONST_71  HN2   N2   C32  C17    0.00   0.0  0
 882  CONST_72  C32   N2   C3   O1     0.00   0.0  0
 882  Var_01    N2    C3   C2   N1   -69.17  30.0  2
 882  Var_02    C8    C7   C4   N1    73.87  30.0  2
 882  Var_03    C13   C6   N1   C4   119.17  30.0  2
 882  Var_04    C9    C8   C7   C4   179.21  30.0  3
 882  Var_05    H131  C13  C6   N1    74.26  30.0  3
 882  Var_06    H141  C14  C6   N1    42.48  30.0  3
 882  Var_07    C11   C35  C36  O7   138.02  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  C36  0.020

