# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 14:48:00 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4
#
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
 C6A  C6A  N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide  ligand  74  36  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C6A
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
 C6A  C1    C  CR16  0  -0.490  -5.0891  -0.4416  -1.5345
 C6A  C2    C  CR6   0   0.180  -4.7051  -1.1689  -0.4122
 C6A  C3    C  CR16  0  -0.478  -5.4879  -1.1162   0.7397
 C6A  C4    C  CR6   0   0.559  -6.6269  -0.3371   0.7414
 C6A  C5    C  CR16  0  -0.575  -7.0375   0.3970  -0.3557
 C6A  C6    C  CR6   0   0.561  -6.2404   0.3193  -1.4807
 C6A  F7    F  F     0  -0.311  -6.6037   1.0171  -2.5665
 C6A  F8    F  F     0  -0.311  -7.3768  -0.2881   1.8520
 C6A  C9    C  CH2   0  -0.524  -3.4405  -1.9767  -0.4244
 C6A  C10   C  CH1   0  -0.096  -2.3054  -1.2738   0.3388
 C6A  C11   C  CH1   0   0.022  -0.9827  -2.0583   0.2402
 C6A  C12   C  CH2   0  -0.284   0.1547  -1.3307   0.9422
 C6A  N13   N  NH1   0  -0.596   1.4036  -2.0435   0.7877
 C6A  C14   C  CH1   0  -0.162   2.5724  -1.3337   1.2996
 C6A  C15   C  CR6   0   0.074   2.8961  -0.1502   0.4236
 C6A  C16   C  CR6   0   0.347   3.7938  -0.2986  -0.6340
 C6A  O17   O  O2    0  -0.495   4.4522  -1.4472  -0.8977
 C6A  C18   C  CH1   0   0.061   4.1548  -2.6197  -0.1461
 C6A  C19   C  CH2   0  -0.507   3.7690  -2.2760   1.2821
 C6A  C20   C  CR16  0  -0.384   2.3185   1.0984   0.6300
 C6A  C21   C  CR6   0   0.150   2.5568   2.1888  -0.1992
 C6A  C22   C  CR16  0  -0.315   3.4390   1.9994  -1.2618
 C6A  C23   C  CR16  0  -0.350   4.0617   0.7809  -1.4734
 C6A  C24   C  CH2   0  -0.487   1.8763   3.5073   0.0405
 C6A  C25   C  CT    0  -0.078   2.6360   4.5193   0.9253
 C6A  C26   C  CH3   0  -0.641   3.9540   4.9363   0.2732
 C6A  C27   C  CH3   0  -0.640   1.7439   5.7532   1.0817
 C6A  C28   C  CH3   0  -0.642   2.9211   3.9289   2.3058
 C6A  C29   C  CH1   0  -0.273   5.3521  -3.5343  -0.1954
 C6A  C30   C  CH2   0  -0.488   6.7429  -3.0178  -0.0092
 C6A  C31   C  CH2   0  -0.491   6.3086  -3.5506  -1.3454
 C6A  O32   O  OH1   0  -0.663  -1.1518  -3.3686   0.7418
 C6A  N33   N  NH1   0  -0.639  -2.1547   0.1195  -0.0370
 C6A  C34   C  C     0   0.529  -1.8144   0.5725  -1.2552
 C6A  C35   C  CH3   0  -0.777  -1.6556   2.0697  -1.3606
 C6A  O36   O  O     0  -0.500  -1.6245  -0.1610  -2.2175
 C6A  H1    H  HCR6  0   0.273  -4.4950  -0.4636  -2.4388
 C6A  H3    H  HCR6  0   0.275  -5.2130  -1.6785   1.6240
 C6A  H5    H  HCR6  0   0.300  -7.9362   0.9992  -0.3349
 C6A  H9    H  HCH2  0   0.265  -3.6194  -2.9432   0.0485
 C6A  H9A   H  HCH2  0   0.261  -3.1307  -2.1736  -1.4504
 C6A  H10   H  HCH1  0   0.263  -2.5870  -1.2407   1.3964
 C6A  H11   H  HCH1  0   0.234  -0.7153  -2.1810  -0.8118
 C6A  H12   H  HCH2  0   0.243   0.2658  -0.3467   0.4892
 C6A  H12A  H  HCH2  0   0.193  -0.1108  -1.1531   1.9999
 C6A  HN13  H  HNH1  0   0.344   1.3375  -2.9349   1.2653
 C6A  H14   H  HCH1  0   0.233   2.4122  -0.9733   2.3284
 C6A  H18   H  HCH1  0   0.232   3.3086  -3.1238  -0.6278
 C6A  H19   H  HCH2  0   0.254   4.6141  -1.8127   1.7985
 C6A  H19A  H  HCH2  0   0.253   3.5353  -3.1990   1.8193
 C6A  H20   H  HCR6  0   0.246   1.6404   1.2164   1.4693
 C6A  H22   H  HCR6  0   0.243   3.6453   2.8175  -1.9425
 C6A  H23   H  HCR6  0   0.253   4.7566   0.6571  -2.2952
 C6A  H24   H  HCH2  0   0.234   1.6668   3.9866  -0.9215
 C6A  H24A  H  HCH2  0   0.231   0.9013   3.3217   0.5031
 C6A  H26   H  HCH3  0   0.219   3.7941   5.3468  -0.7269
 C6A  H26A  H  HCH3  0   0.224   4.4485   5.7036   0.8732
 C6A  H26B  H  HCH3  0   0.227   4.6455   4.0971   0.1806
 C6A  H27   H  HCH3  0   0.221   0.7986   5.4995   1.5669
 C6A  H27A  H  HCH3  0   0.224   2.2344   6.5173   1.6881
 C6A  H27B  H  HCH3  0   0.221   1.5084   6.1973   0.1116
 C6A  H28   H  HCH3  0   0.227   3.5984   3.0751   2.2483
 C6A  H28A  H  HCH3  0   0.224   3.3872   4.6768   2.9515
 C6A  H28B  H  HCH3  0   0.219   2.0039   3.5910   2.7948
 C6A  H29   H  HCH1  0   0.261   5.1373  -4.5000   0.2517
 C6A  H30   H  HCH2  0   0.245   6.8827  -1.9479   0.0828
 C6A  H30A  H  HCH2  0   0.247   7.4318  -3.6072   0.5821
 C6A  H31   H  HCH2  0   0.248   6.6958  -4.5099  -1.6641
 C6A  H31A  H  HCH2  0   0.246   6.1656  -2.8398  -2.1487
 C6A  HO32  H  HOH1  0   0.445  -1.3880  -3.3107   1.6749
 C6A  HN33  H  HNH1  0   0.404  -2.2725   0.7964   0.6976
 C6A  H35   H  HCH3  0   0.249  -1.9612   2.6081  -0.4654
 C6A  H35A  H  HCH3  0   0.266  -0.6077   2.3022  -1.5570
 C6A  H35B  H  HCH3  0   0.267  -2.2343   2.4412  -2.2053

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
 C6A  C6   C1    aromatic  1.381  0.020  1.381
 C6A  C1   C2    aromatic  1.391  0.020  1.391
 C6A  C1   H1    single    0.930  0.020  1.080
 C6A  C2   C9    single    1.501  0.020  1.501
 C6A  C2   C3    aromatic  1.394  0.020  1.394
 C6A  C4   C3    aromatic  1.380  0.020  1.380
 C6A  C3   H3    single    0.930  0.020  1.080
 C6A  C5   C4    aromatic  1.382  0.020  1.382
 C6A  C4   F8    single    1.341  0.020  1.341
 C6A  C6   C5    aromatic  1.381  0.020  1.381
 C6A  C5   H5    single    0.930  0.020  1.080
 C6A  F7   C6    single    1.341  0.020  1.341
 C6A  C10  C9    single    1.538  0.020  1.538
 C6A  C9   H9    single    0.970  0.020  1.090
 C6A  C9   H9A   single    0.970  0.020  1.090
 C6A  N33  C10   single    1.451  0.020  1.451
 C6A  C10  C11   single    1.541  0.020  1.541
 C6A  C10  H10   single    0.970  0.020  1.090
 C6A  C12  C11   single    1.522  0.020  1.522
 C6A  C11  O32   single    1.413  0.020  1.413
 C6A  C11  H11   single    0.970  0.020  1.090
 C6A  C12  N13   single    1.446  0.020  1.446
 C6A  C12  H12   single    0.970  0.020  1.090
 C6A  C12  H12A  single    0.970  0.020  1.090
 C6A  C14  N13   single    1.460  0.020  1.460
 C6A  N13  HN13  single    0.890  0.020  1.040
 C6A  C15  C14   single    1.508  0.020  1.508
 C6A  C19  C14   single    1.523  0.020  1.523
 C6A  C14  H14   single    0.970  0.020  1.090
 C6A  C16  C15   aromatic  1.395  0.020  1.395
 C6A  C15  C20   aromatic  1.391  0.020  1.391
 C6A  C23  C16   aromatic  1.393  0.020  1.393
 C6A  O17  C16   single    1.350  0.020  1.350
 C6A  O17  C18   single    1.424  0.020  1.424
 C6A  C18  C29   single    1.507  0.020  1.507
 C6A  C18  C19   single    1.519  0.020  1.519
 C6A  C18  H18   single    0.970  0.020  1.090
 C6A  C19  H19   single    0.970  0.020  1.090
 C6A  C19  H19A  single    0.970  0.020  1.090
 C6A  C21  C20   aromatic  1.390  0.020  1.390
 C6A  C20  H20   single    0.930  0.020  1.080
 C6A  C22  C21   aromatic  1.394  0.020  1.394
 C6A  C21  C24   single    1.503  0.020  1.503
 C6A  C23  C22   aromatic  1.385  0.020  1.385
 C6A  C22  H22   single    0.930  0.020  1.080
 C6A  C23  H23   single    0.930  0.020  1.080
 C6A  C24  C25   single    1.544  0.020  1.544
 C6A  C24  H24   single    0.970  0.020  1.090
 C6A  C24  H24A  single    0.970  0.020  1.090
 C6A  C27  C25   single    1.531  0.020  1.531
 C6A  C25  C26   single    1.528  0.020  1.528
 C6A  C25  C28   single    1.528  0.020  1.528
 C6A  C26  H26   single    0.970  0.020  1.090
 C6A  C26  H26A  single    0.970  0.020  1.090
 C6A  C26  H26B  single    0.970  0.020  1.090
 C6A  C27  H27   single    0.970  0.020  1.090
 C6A  C27  H27A  single    0.970  0.020  1.090
 C6A  C27  H27B  single    0.970  0.020  1.090
 C6A  C28  H28   single    0.970  0.020  1.090
 C6A  C28  H28A  single    0.970  0.020  1.090
 C6A  C28  H28B  single    0.970  0.020  1.090
 C6A  C30  C29   single    1.495  0.020  1.495
 C6A  C29  C31   single    1.496  0.020  1.496
 C6A  C29  H29   single    0.970  0.020  1.090
 C6A  C30  C31   single    1.503  0.020  1.503
 C6A  C30  H30   single    0.970  0.020  1.090
 C6A  C30  H30A  single    0.970  0.020  1.090
 C6A  C31  H31   single    0.970  0.020  1.090
 C6A  C31  H31A  single    0.970  0.020  1.090
 C6A  O32  HO32  single    0.850  0.020  0.980
 C6A  C34  N33   single    1.344  0.020  1.344
 C6A  N33  HN33  single    0.860  0.020  1.020
 C6A  O36  C34   double    1.225  0.020  1.225
 C6A  C35  C34   single    1.509  0.020  1.509
 C6A  C35  H35   single    0.970  0.020  1.090
 C6A  C35  H35A  single    0.970  0.020  1.090
 C6A  C35  H35B  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
 C6A  H1    C1   C6    120.09  3.000
 C6A  H1    C1   C2    120.79  3.000
 C6A  C6    C1   C2    119.12  3.000
 C6A  C9    C2   C3    120.03  3.000
 C6A  C3    C2   C1    119.46  3.000
 C6A  C9    C2   C1    120.49  3.000
 C6A  H3    C3   C4    120.09  3.000
 C6A  H3    C3   C2    120.82  3.000
 C6A  C4    C3   C2    119.08  3.000
 C6A  F8    C4   C5    118.15  3.000
 C6A  F8    C4   C3    118.90  3.000
 C6A  C5    C4   C3    122.95  3.000
 C6A  H5    C5   C6    121.76  3.000
 C6A  H5    C5   C4    121.80  3.000
 C6A  C6    C5   C4    116.44  3.000
 C6A  F7    C6   C5    118.30  3.000
 C6A  F7    C6   C1    118.75  3.000
 C6A  C5    C6   C1    122.95  3.000
 C6A  H9A   C9   H9    107.14  3.000
 C6A  H9A   C9   C10   109.87  3.000
 C6A  H9    C9   C10   108.11  3.000
 C6A  H9A   C9   C2    110.15  3.000
 C6A  H9    C9   C2    109.59  3.000
 C6A  C10   C9   C2    111.83  3.000
 C6A  H10   C10  N33   104.35  3.000
 C6A  H10   C10  C11   107.34  3.000
 C6A  N33   C10  C11   112.53  3.000
 C6A  H10   C10  C9    107.66  3.000
 C6A  C11   C10  C9    111.66  3.000
 C6A  N33   C10  C9    112.77  3.000
 C6A  H11   C11  O32   105.48  3.000
 C6A  H11   C11  C12   108.36  3.000
 C6A  O32   C11  C12   111.65  3.000
 C6A  H11   C11  C10   109.20  3.000
 C6A  O32   C11  C10   110.28  3.000
 C6A  C12   C11  C10   111.63  3.000
 C6A  H12A  C12  H12   106.11  3.000
 C6A  H12A  C12  N13   112.89  3.000
 C6A  H12   C12  N13   108.23  3.000
 C6A  H12A  C12  C11   109.80  3.000
 C6A  H12   C12  C11   108.44  3.000
 C6A  N13   C12  C11   111.13  3.000
 C6A  HN13  N13  C14   108.34  3.000
 C6A  HN13  N13  C12   109.08  3.000
 C6A  C14   N13  C12   114.47  3.000
 C6A  H14   C14  C19   109.11  3.000
 C6A  H14   C14  C15   108.48  3.000
 C6A  C19   C14  C15   108.08  3.000
 C6A  H14   C14  N13   111.71  3.000
 C6A  C19   C14  N13   108.91  3.000
 C6A  C15   C14  N13   110.47  3.000
 C6A  C20   C15  C16   118.36  3.000
 C6A  C20   C15  C14   121.96  3.000
 C6A  C16   C15  C14   119.68  3.000
 C6A  C23   C16  O17   116.60  3.000
 C6A  O17   C16  C15   123.53  3.000
 C6A  C23   C16  C15   119.86  3.000
 C6A  C18   O17  C16   119.71  3.000
 C6A  H18   C18  C29   108.64  3.000
 C6A  H18   C18  C19   108.73  3.000
 C6A  C29   C18  C19   111.71  3.000
 C6A  H18   C18  O17   107.93  3.000
 C6A  C19   C18  O17   111.29  3.000
 C6A  C29   C18  O17   108.44  3.000
 C6A  H19A  C19  H19   106.91  3.000
 C6A  H19A  C19  C18   108.98  3.000
 C6A  H19   C19  C18   110.10  3.000
 C6A  H19A  C19  C14   110.41  3.000
 C6A  H19   C19  C14   109.85  3.000
 C6A  C18   C19  C14   110.51  3.000
 C6A  H20   C20  C21   118.88  3.000
 C6A  H20   C20  C15   118.14  3.000
 C6A  C21   C20  C15   122.97  3.000
 C6A  C24   C21  C22   121.82  3.000
 C6A  C24   C21  C20   121.02  3.000
 C6A  C22   C21  C20   117.16  3.000
 C6A  H22   C22  C23   118.85  3.000
 C6A  H22   C22  C21   119.77  3.000
 C6A  C23   C22  C21   121.37  3.000
 C6A  H23   C23  C22   120.33  3.000
 C6A  H23   C23  C16   119.45  3.000
 C6A  C22   C23  C16   120.22  3.000
 C6A  H24A  C24  H24   105.96  3.000
 C6A  H24A  C24  C25   107.88  3.000
 C6A  H24   C24  C25   108.10  3.000
 C6A  H24A  C24  C21   108.77  3.000
 C6A  H24   C24  C21   109.30  3.000
 C6A  C25   C24  C21   116.33  3.000
 C6A  C28   C25  C27   109.14  3.000
 C6A  C28   C25  C26   109.26  3.000
 C6A  C27   C25  C26   109.04  3.000
 C6A  C28   C25  C24   110.87  3.000
 C6A  C26   C25  C24   111.01  3.000
 C6A  C27   C25  C24   107.47  3.000
 C6A  H26B  C26  H26A  107.45  3.000
 C6A  H26B  C26  H26   107.68  3.000
 C6A  H26A  C26  H26   107.76  3.000
 C6A  H26B  C26  C25   111.89  3.000
 C6A  H26A  C26  C25   110.34  3.000
 C6A  H26   C26  C25   111.52  3.000
 C6A  H27B  C27  H27A  107.79  3.000
 C6A  H27B  C27  H27   107.59  3.000
 C6A  H27A  C27  H27   107.73  3.000
 C6A  H27B  C27  C25   111.26  3.000
 C6A  H27A  C27  C25   111.04  3.000
 C6A  H27   C27  C25   111.26  3.000
 C6A  H28B  C28  H28A  107.77  3.000
 C6A  H28B  C28  H28   107.61  3.000
 C6A  H28A  C28  H28   107.58  3.000
 C6A  H28B  C28  C25   111.53  3.000
 C6A  H28A  C28  C25   110.42  3.000
 C6A  H28   C28  C25   111.75  3.000
 C6A  H29   C29  C31   115.68  3.000
 C6A  H29   C29  C30   116.10  3.000
 C6A  C31   C29  C30    60.31  3.000
 C6A  H29   C29  C18   111.66  3.000
 C6A  C31   C29  C18   122.66  3.000
 C6A  C30   C29  C18   121.68  3.000
 C6A  H30A  C30  H30   114.16  3.000
 C6A  H30A  C30  C31   118.47  3.000
 C6A  H30   C30  C31   117.59  3.000
 C6A  H30A  C30  C29   118.16  3.000
 C6A  H30   C30  C29   118.16  3.000
 C6A  C31   C30  C29    59.87  3.000
 C6A  H31A  C31  H31   114.25  3.000
 C6A  H31A  C31  C30   117.74  3.000
 C6A  H31   C31  C30   118.21  3.000
 C6A  H31A  C31  C29   118.62  3.000
 C6A  H31   C31  C29   117.69  3.000
 C6A  C30   C31  C29    59.82  3.000
 C6A  HO32  O32  C11   108.49  3.000
 C6A  HN33  N33  C34   117.71  3.000
 C6A  HN33  N33  C10   116.42  3.000
 C6A  C34   N33  C10   125.80  3.000
 C6A  O36   C34  C35   121.53  3.000
 C6A  C35   C34  N33   115.11  3.000
 C6A  O36   C34  N33   123.35  3.000
 C6A  H35B  C35  H35A  107.33  3.000
 C6A  H35B  C35  H35   108.66  3.000
 C6A  H35A  C35  H35   108.20  3.000
 C6A  H35B  C35  C34   109.66  3.000
 C6A  H35A  C35  C34   108.96  3.000
 C6A  H35   C35  C34   113.81  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
 C6A  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 C6A  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 C6A  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 C6A  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 C6A  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 C6A  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 C6A  CONST_07  C22   C23  C16  C15     0.00   0.0  0
 C6A  CONST_08  C22   C21  C20  C15     0.00   0.0  0
 C6A  CONST_09  C21   C20  C15  C16     0.00   0.0  0
 C6A  CONST_10  C21   C22  C23  C16     0.00   0.0  0
 C6A  CONST_11  C23   C16  C15  C20     0.00   0.0  0
 C6A  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 C6A  CONST_13  F7    C6   C1   C2    180.00   0.0  0
 C6A  CONST_14  F8    C4   C3   C2    180.00   0.0  0
 C6A  CONST_15  C9    C2   C3   C4    180.00   0.0  0
 C6A  CONST_16  F7    C6   C5   C4    180.00   0.0  0
 C6A  CONST_17  C9    C2   C1   C6    180.00   0.0  0
 C6A  CONST_18  F8    C4   C5   C6    180.00   0.0  0
 C6A  CONST_19  C24   C21  C20  C15   180.00   0.0  0
 C6A  CONST_20  C24   C21  C22  C23   180.00   0.0  0
 C6A  CONST_21  H5    C5   C6   C1    180.00   0.0  0
 C6A  CONST_22  H3    C3   C2   C1    180.00   0.0  0
 C6A  CONST_23  H1    C1   C2   C3    180.00   0.0  0
 C6A  CONST_24  H20   C20  C15  C14     0.00   0.0  0
 C6A  CONST_25  H23   C23  C16  C15   180.00   0.0  0
 C6A  CONST_26  H22   C22  C23  C16   180.00   0.0  0
 C6A  CONST_27  O36   C34  N33  C10     0.00   0.0  0
 C6A  CONST_28  C35   C34  N33  C10   180.00   0.0  0
 C6A  CONST_29  HN33  N33  C34  C35     0.00   0.0  0
 C6A  Var_01    C23   C16  O17  C18  -175.29  30.0  1
 C6A  Var_02    C31   C30  C29  C18  -112.21  30.0  1
 C6A  Var_03    C10   C9   C2   C1    102.74  30.0  2
 C6A  Var_04    C25   C24  C21  C20    92.09  30.0  2
 C6A  Var_05    C14   N13  C12  C11   173.26  30.0  3
 C6A  Var_06    C27   C25  C24  C21  -177.71  30.0  3
 C6A  Var_07    H27   C27  C25  C24    60.91  30.0  3
 C6A  Var_08    H26   C26  C25  C24    56.31  30.0  3
 C6A  Var_09    H28   C28  C25  C24    64.80  30.0  3
 C6A  Var_10    H35   C35  C34  N33    -7.42  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
 C6A  chir_01  C10  C9   N33  C11  positiv
 C6A  chir_02  C11  O32  C10  C12  negativ
 C6A  chir_03  C14  N13  C19  C15  negativ
 C6A  chir_04  C18  O17  C29  C19  negativ
 C6A  chir_05  C29  C18  C30  C31  both

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
 C6A  plan-1  C1    0.020
 C6A  plan-1  C2    0.020
 C6A  plan-1  C3    0.020
 C6A  plan-1  C4    0.020
 C6A  plan-1  C5    0.020
 C6A  plan-1  C6    0.020
 C6A  plan-1  F7    0.020
 C6A  plan-1  F8    0.020
 C6A  plan-1  C9    0.020
 C6A  plan-1  H1    0.020
 C6A  plan-1  H3    0.020
 C6A  plan-1  H5    0.020
 C6A  plan-2  C14   0.020
 C6A  plan-2  C15   0.020
 C6A  plan-2  C16   0.020
 C6A  plan-2  O17   0.020
 C6A  plan-2  C20   0.020
 C6A  plan-2  C21   0.020
 C6A  plan-2  C22   0.020
 C6A  plan-2  C23   0.020
 C6A  plan-2  C24   0.020
 C6A  plan-2  H20   0.020
 C6A  plan-2  H22   0.020
 C6A  plan-2  H23   0.020
 C6A  plan-3  C10   0.020
 C6A  plan-3  N33   0.020
 C6A  plan-3  C34   0.020
 C6A  plan-3  C35   0.020
 C6A  plan-3  O36   0.020
 C6A  plan-3  HN33  0.020

