# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:06:59 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
#
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
 RVI  RVI  (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide  ligand  70  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RVI
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
 RVI  C4    C  CR6   0   0.052  -5.4267   1.2809   0.4380
 RVI  C5    C  CR6   0   0.064  -6.6541   1.5410  -0.1914
 RVI  C6    C  CR16  0  -0.291  -7.3951   2.6451   0.2267
 RVI  C7    C  CR6   0   0.033  -4.5804   0.1256   0.0617
 RVI  C8    C  CR16  0  -0.291  -5.0961  -1.1910   0.0845
 RVI  C10   C  CR16  0  -0.384  -3.2582   0.3033  -0.2787
 RVI  C15   C  CR6   0   0.014  -0.3002  -1.7419  -1.2431
 RVI  C17   C  CH3   0  -0.748  -7.1791   0.6924  -1.3159
 RVI  C20   C  CH1   0  -0.362   2.0130  -1.4030  -0.2757
 RVI  C21   C  C     0   0.569   3.4634  -1.1725  -0.6635
 RVI  C24   C  CR16  0  -0.294   5.8074   1.6019   0.1925
 RVI  C26   C  C     0  -0.431   5.5108   4.0919  -0.1393
 RVI  C28   C  C     0  -0.432   7.7400   3.1886   0.5892
 RVI  C25   C  C     0  -0.413   5.0938   2.6983  -0.5996
 RVI  C27   C  C     0  -0.430   7.0231   4.2738  -0.2064
 RVI  C29   C  C     0  -0.415   7.3226   1.7957   0.1302
 RVI  C23   C  CH2   0  -0.224   5.4544   0.2049  -0.2989
 RVI  N22   N  NH1   0  -0.641   4.0460  -0.0886  -0.1335
 RVI  O30   O  O     0  -0.506   4.0593  -1.9482  -1.4018
 RVI  C31   C  CH2   0  -0.422   1.9304  -2.6069   0.6673
 RVI  C32   C  CH2   0  -0.425   2.6762  -2.4139   1.9826
 RVI  C33   C  CH3   0  -0.661   2.4974  -3.5964   2.9242
 RVI  C19   C  CH2   0  -0.528   1.1631  -1.5725  -1.5474
 RVI  C14   C  CR6   0   0.379  -0.9498  -3.0273  -1.2143
 RVI  N13   N  N     0  -0.497  -2.2145  -3.1831  -0.8983
 RVI  N18   N  NH2   0  -0.834  -0.2630  -4.1462  -1.5682
 RVI  C16   C  CR16  0  -0.254  -1.0683  -0.6575  -0.9465
 RVI  C11   C  CR66  0   0.112  -2.4357  -0.7911  -0.6044
 RVI  C12   C  CR66  0   0.194  -2.9616  -2.1014  -0.5896
 RVI  C9    C  CR16  0  -0.296  -4.3166  -2.2721  -0.2317
 RVI  C3    C  CR16  0  -0.292  -4.9795   2.1394   1.4443
 RVI  C2    C  CR16  0  -0.260  -5.7287   3.2337   1.8468
 RVI  C1    C  CR16  0  -0.253  -6.9494   3.4841   1.2373
 RVI  H6    H  HCR6  0   0.248  -8.3404   2.8571  -0.2593
 RVI  H8    H  HCR6  0   0.252  -6.1265  -1.3515   0.3760
 RVI  H10   H  HCR6  0   0.252  -2.8350   1.3014  -0.3095
 RVI  H17   H  HCH3  0   0.248  -7.7374  -0.1707  -0.9479
 RVI  H17A  H  HCH3  0   0.252  -7.8579   1.2669  -1.9457
 RVI  H17B  H  HCH3  0   0.246  -6.3788   0.3096  -1.9485
 RVI  H20   H  HCH1  0   0.257   1.6327  -0.5264   0.2597
 RVI  H24   H  HCR6  0   0.223   5.5044   1.6847   1.2461
 RVI  H26   H  H     0   0.227   5.0097   4.8495  -0.7464
 RVI  H26A  H  H     0   0.209   5.1723   4.2484   0.8909
 RVI  H28   H  H     0   0.227   8.8231   3.3009   0.4977
 RVI  H28A  H  H     0   0.210   7.5057   3.3032   1.6532
 RVI  H25   H  H     0   0.209   5.3303   2.5777  -1.6638
 RVI  H25A  H  H     0   0.228   4.0093   2.5929  -0.5125
 RVI  H27   H  H     0   0.208   7.3461   4.2285  -1.2523
 RVI  H27A  H  H     0   0.227   7.3034   5.2630   0.1633
 RVI  H29   H  H     0   0.229   7.8183   1.0353   0.7401
 RVI  H29A  H  H     0   0.210   7.6617   1.6361  -0.9006
 RVI  H23   H  HCH2  0   0.230   5.7178   0.1131  -1.3557
 RVI  H23A  H  HCH2  0   0.235   6.0542  -0.5348   0.2424
 RVI  HN22  H  HNH1  0   0.398   3.5173   0.4713   0.5159
 RVI  H31   H  HCH2  0   0.237   0.8786  -2.8059   0.8921
 RVI  H31A  H  HCH2  0   0.222   2.3133  -3.4966   0.1575
 RVI  H32   H  HCH2  0   0.223   3.7430  -2.2613   1.7969
 RVI  H32A  H  HCH2  0   0.218   2.3193  -1.5007   2.4684
 RVI  H33   H  HCH3  0   0.219   1.4442  -3.7579   3.1610
 RVI  H33A  H  HCH3  0   0.219   2.8801  -4.5168   2.4800
 RVI  H33B  H  HCH3  0   0.229   3.0271  -3.4381   3.8641
 RVI  H19   H  HCH2  0   0.251   1.5562  -2.3966  -2.1440
 RVI  H19A  H  HCH2  0   0.275   1.2834  -0.6803  -2.1668
 RVI  HN18  H  HNH2  0   0.398   0.7401  -4.1535  -1.5233
 RVI  HN1A  H  HNH2  0   0.388  -0.6970  -5.0272  -1.3469
 RVI  H16   H  HCR6  0   0.257  -0.6276   0.3340  -0.9695
 RVI  H9    H  HCR6  0   0.252  -4.7253  -3.2742  -0.1997
 RVI  H3    H  HCR6  0   0.250  -4.0317   1.9335   1.9266
 RVI  H2    H  HCR6  0   0.253  -5.3617   3.8812   2.6327
 RVI  H1    H  HCR6  0   0.253  -7.5500   4.3317   1.5414

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
 RVI  C7   C4    single    1.481  0.020  1.481
 RVI  C4   C5    aromatic  1.404  0.020  1.404
 RVI  C4   C3    aromatic  1.396  0.020  1.396
 RVI  C17  C5    single    1.503  0.020  1.503
 RVI  C5   C6    aromatic  1.394  0.020  1.394
 RVI  C6   C1    aromatic  1.387  0.020  1.387
 RVI  C6   H6    single    0.930  0.020  1.080
 RVI  C8   C7    aromatic  1.414  0.020  1.414
 RVI  C10  C7    aromatic  1.377  0.020  1.377
 RVI  C9   C8    aromatic  1.370  0.020  1.370
 RVI  C8   H8    single    0.930  0.020  1.080
 RVI  C11  C10   aromatic  1.407  0.020  1.407
 RVI  C10  H10   single    0.930  0.020  1.080
 RVI  C14  C15   aromatic  1.440  0.020  1.440
 RVI  C19  C15   single    1.504  0.020  1.504
 RVI  C15  C16   aromatic  1.362  0.020  1.362
 RVI  C17  H17   single    0.970  0.020  1.090
 RVI  C17  H17A  single    0.970  0.020  1.090
 RVI  C17  H17B  single    0.970  0.020  1.090
 RVI  C19  C20   single    1.539  0.020  1.539
 RVI  C31  C20   single    1.531  0.020  1.531
 RVI  C20  C21   single    1.519  0.020  1.519
 RVI  C20  H20   single    0.970  0.020  1.090
 RVI  C21  N22   single    1.340  0.020  1.340
 RVI  C21  O30   double    1.226  0.020  1.226
 RVI  C25  C24   single    1.529  0.020  1.529
 RVI  C23  C24   single    1.522  0.020  1.522
 RVI  C24  C29   single    1.529  0.020  1.529
 RVI  C24  H24   single    0.970  0.020  1.090
 RVI  C25  C26   single    1.526  0.020  1.526
 RVI  C26  C27   single    1.525  0.020  1.525
 RVI  C26  H26   single    0.970  0.020  1.090
 RVI  C26  H26A  single    0.970  0.020  1.090
 RVI  C27  C28   single    1.525  0.020  1.525
 RVI  C29  C28   single    1.525  0.020  1.525
 RVI  C28  H28   single    0.970  0.020  1.090
 RVI  C28  H28A  single    0.970  0.020  1.090
 RVI  C25  H25   single    0.970  0.020  1.090
 RVI  C25  H25A  single    0.970  0.020  1.090
 RVI  C27  H27   single    0.970  0.020  1.090
 RVI  C27  H27A  single    0.970  0.020  1.090
 RVI  C29  H29   single    0.970  0.020  1.090
 RVI  C29  H29A  single    0.970  0.020  1.090
 RVI  N22  C23   single    1.448  0.020  1.448
 RVI  C23  H23   single    0.970  0.020  1.090
 RVI  C23  H23A  single    0.970  0.020  1.090
 RVI  N22  HN22  single    0.860  0.020  1.020
 RVI  C31  C32   single    1.524  0.020  1.524
 RVI  C31  H31   single    0.970  0.020  1.090
 RVI  C31  H31A  single    0.970  0.020  1.090
 RVI  C32  C33   single    1.522  0.020  1.522
 RVI  C32  H32   single    0.970  0.020  1.090
 RVI  C32  H32A  single    0.970  0.020  1.090
 RVI  C33  H33   single    0.970  0.020  1.090
 RVI  C33  H33A  single    0.970  0.020  1.090
 RVI  C33  H33B  single    0.970  0.020  1.090
 RVI  C19  H19   single    0.970  0.020  1.090
 RVI  C19  H19A  single    0.970  0.020  1.090
 RVI  N18  C14   single    1.360  0.020  1.360
 RVI  C14  N13   aromatic  1.313  0.020  1.313
 RVI  N13  C12   aromatic  1.350  0.020  1.350
 RVI  N18  HN18  single    0.890  0.020  1.040
 RVI  N18  HN1A  single    0.890  0.020  1.040
 RVI  C16  C11   aromatic  1.416  0.020  1.416
 RVI  C16  H16   single    0.930  0.020  1.080
 RVI  C12  C11   aromatic  1.412  0.020  1.412
 RVI  C12  C9    aromatic  1.412  0.020  1.412
 RVI  C9   H9    single    0.930  0.020  1.080
 RVI  C3   C2    aromatic  1.386  0.020  1.386
 RVI  C3   H3    single    0.930  0.020  1.080
 RVI  C2   C1    aromatic  1.387  0.020  1.387
 RVI  C2   H2    single    0.930  0.020  1.080
 RVI  C1   H1    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
 RVI  C3    C4   C7    118.68  3.000
 RVI  C3    C4   C5    119.29  3.000
 RVI  C7    C4   C5    122.03  3.000
 RVI  C17   C5   C6    119.07  3.000
 RVI  C6    C5   C4    118.50  3.000
 RVI  C17   C5   C4    122.42  3.000
 RVI  H6    C6   C1    119.26  3.000
 RVI  H6    C6   C5    118.95  3.000
 RVI  C1    C6   C5    121.79  3.000
 RVI  C10   C7   C8    118.31  3.000
 RVI  C10   C7   C4    120.73  3.000
 RVI  C8    C7   C4    120.92  3.000
 RVI  H8    C8   C9    119.13  3.000
 RVI  H8    C8   C7    119.30  3.000
 RVI  C9    C8   C7    121.57  3.000
 RVI  H10   C10  C11   118.75  3.000
 RVI  H10   C10  C7    120.04  3.000
 RVI  C11   C10  C7    121.21  3.000
 RVI  C16   C15  C14   116.86  3.000
 RVI  C16   C15  C19   120.21  3.000
 RVI  C14   C15  C19   122.91  3.000
 RVI  H17B  C17  H17A  107.89  3.000
 RVI  H17B  C17  H17   107.07  3.000
 RVI  H17A  C17  H17   107.04  3.000
 RVI  H17B  C17  C5    112.10  3.000
 RVI  H17A  C17  C5    110.62  3.000
 RVI  H17   C17  C5    111.88  3.000
 RVI  H20   C20  C19   107.48  3.000
 RVI  H20   C20  C31   108.03  3.000
 RVI  C19   C20  C31   113.11  3.000
 RVI  H20   C20  C21   109.56  3.000
 RVI  C31   C20  C21   109.15  3.000
 RVI  C19   C20  C21   109.46  3.000
 RVI  O30   C21  N22   122.61  3.000
 RVI  O30   C21  C20   121.47  3.000
 RVI  N22   C21  C20   115.92  3.000
 RVI  H24   C24  C23   108.34  3.000
 RVI  H24   C24  C29   107.62  3.000
 RVI  C23   C24  C29   109.45  3.000
 RVI  H24   C24  C25   108.29  3.000
 RVI  C29   C24  C25   110.51  3.000
 RVI  C23   C24  C25   112.49  3.000
 RVI  H26A  C26  H26   106.36  3.000
 RVI  H26A  C26  C27   109.31  3.000
 RVI  H26   C26  C27   110.35  3.000
 RVI  H26A  C26  C25   109.25  3.000
 RVI  H26   C26  C25   109.90  3.000
 RVI  C27   C26  C25   111.52  3.000
 RVI  H28A  C28  H28   106.42  3.000
 RVI  H28A  C28  C29   109.23  3.000
 RVI  H28   C28  C29   109.88  3.000
 RVI  H28A  C28  C27   109.37  3.000
 RVI  H28   C28  C27   110.43  3.000
 RVI  C29   C28  C27   111.37  3.000
 RVI  H25A  C25  H25   106.30  3.000
 RVI  H25A  C25  C26   109.58  3.000
 RVI  H25   C25  C26   109.52  3.000
 RVI  H25A  C25  C24   110.64  3.000
 RVI  H25   C25  C24   108.85  3.000
 RVI  C26   C25  C24   111.78  3.000
 RVI  H27A  C27  H27   106.54  3.000
 RVI  H27A  C27  C28   110.32  3.000
 RVI  H27   C27  C28   109.28  3.000
 RVI  H27A  C27  C26   110.34  3.000
 RVI  H27   C27  C26   109.24  3.000
 RVI  C28   C27  C26   111.01  3.000
 RVI  H29A  C29  H29   106.43  3.000
 RVI  H29A  C29  C28   109.34  3.000
 RVI  H29   C29  C28   110.07  3.000
 RVI  H29A  C29  C24   109.05  3.000
 RVI  H29   C29  C24   109.78  3.000
 RVI  C28   C29  C24   112.01  3.000
 RVI  H23A  C23  H23   106.81  3.000
 RVI  H23A  C23  N22   109.83  3.000
 RVI  H23   C23  N22   109.13  3.000
 RVI  H23A  C23  C24   109.47  3.000
 RVI  H23   C23  C24   109.47  3.000
 RVI  N22   C23  C24   112.00  3.000
 RVI  HN22  N22  C23   118.12  3.000
 RVI  HN22  N22  C21   118.45  3.000
 RVI  C23   N22  C21   122.80  3.000
 RVI  H31A  C31  H31   106.52  3.000
 RVI  H31A  C31  C32   109.49  3.000
 RVI  H31   C31  C32   108.43  3.000
 RVI  H31A  C31  C20   109.47  3.000
 RVI  H31   C31  C20   108.75  3.000
 RVI  C32   C31  C20   113.92  3.000
 RVI  H32A  C32  H32   106.09  3.000
 RVI  H32A  C32  C33   109.60  3.000
 RVI  H32   C32  C33   109.15  3.000
 RVI  H32A  C32  C31   109.22  3.000
 RVI  H32   C32  C31   110.39  3.000
 RVI  C33   C32  C31   112.21  3.000
 RVI  H33B  C33  H33A  107.63  3.000
 RVI  H33B  C33  H33   107.65  3.000
 RVI  H33A  C33  H33   107.58  3.000
 RVI  H33B  C33  C32   111.31  3.000
 RVI  H33A  C33  C32   111.23  3.000
 RVI  H33   C33  C32   111.25  3.000
 RVI  H19A  C19  H19   105.50  3.000
 RVI  H19A  C19  C20   108.52  3.000
 RVI  H19   C19  C20   109.65  3.000
 RVI  H19A  C19  C15   108.28  3.000
 RVI  H19   C19  C15   112.10  3.000
 RVI  C20   C19  C15   112.49  3.000
 RVI  N18   C14  N13   116.84  3.000
 RVI  N13   C14  C15   123.04  3.000
 RVI  N18   C14  C15   120.08  3.000
 RVI  C12   N13  C14   119.53  3.000
 RVI  HN1A  N18  HN18  114.48  3.000
 RVI  HN1A  N18  C14   116.43  3.000
 RVI  HN18  N18  C14   119.93  3.000
 RVI  H16   C16  C11   118.92  3.000
 RVI  H16   C16  C15   119.59  3.000
 RVI  C11   C16  C15   121.49  3.000
 RVI  C12   C11  C16   116.73  3.000
 RVI  C12   C11  C10   120.10  3.000
 RVI  C16   C11  C10   123.16  3.000
 RVI  C9    C12  C11   118.18  3.000
 RVI  C9    C12  N13   119.48  3.000
 RVI  C11   C12  N13   122.34  3.000
 RVI  H9    C9   C12   118.80  3.000
 RVI  H9    C9   C8    120.59  3.000
 RVI  C12   C9   C8    120.62  3.000
 RVI  H3    C3   C2    119.59  3.000
 RVI  H3    C3   C4    118.96  3.000
 RVI  C2    C3   C4    121.45  3.000
 RVI  H2    C2   C1    120.63  3.000
 RVI  H2    C2   C3    119.99  3.000
 RVI  C1    C2   C3    119.38  3.000
 RVI  H1    C1   C2    120.41  3.000
 RVI  H1    C1   C6    120.00  3.000
 RVI  C2    C1   C6    119.59  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
 RVI  CONST_01  C9    C8   C7   C4   180.00   0.0  0
 RVI  CONST_02  C11   C10  C7   C4   180.00   0.0  0
 RVI  CONST_03  C1    C6   C5   C4     0.00   0.0  0
 RVI  CONST_04  C1    C2   C3   C4     0.00   0.0  0
 RVI  CONST_07  C2    C3   C4   C5     0.00   0.0  0
 RVI  CONST_08  C2    C1   C6   C5     0.00   0.0  0
 RVI  CONST_09  C7    C4   C5   C6   180.00   0.0  0
 RVI  CONST_10  C3    C4   C5   C6     0.00   0.0  0
 RVI  CONST_11  C3    C2   C1   C6     0.00   0.0  0
 RVI  CONST_12  C2    C3   C4   C7   180.00   0.0  0
 RVI  CONST_13  C12   C9   C8   C7     0.00   0.0  0
 RVI  CONST_14  C16   C11  C10  C7   180.00   0.0  0
 RVI  CONST_15  C12   C11  C10  C7     0.00   0.0  0
 RVI  CONST_17  C11   C10  C7   C8     0.00   0.0  0
 RVI  CONST_18  N13   C12  C9   C8   180.00   0.0  0
 RVI  CONST_19  C11   C12  C9   C8     0.00   0.0  0
 RVI  CONST_21  C9    C8   C7   C10    0.00   0.0  0
 RVI  CONST_22  C15   C16  C11  C10  180.00   0.0  0
 RVI  CONST_23  N13   C12  C11  C10  180.00   0.0  0
 RVI  CONST_24  C9    C12  C11  C10    0.00   0.0  0
 RVI  CONST_25  C12   N13  C14  C15    0.00   0.0  0
 RVI  CONST_26  C12   C11  C16  C15    0.00   0.0  0
 RVI  CONST_27  C11   C16  C15  C14    0.00   0.0  0
 RVI  CONST_28  C11   C12  N13  C14    0.00   0.0  0
 RVI  CONST_29  C9    C12  N13  C14  180.00   0.0  0
 RVI  CONST_30  C16   C15  C14  N13    0.00   0.0  0
 RVI  CONST_31  C16   C11  C12  N13    0.00   0.0  0
 RVI  CONST_32  C9    C12  C11  C16  180.00   0.0  0
 RVI  CONST_33  C17   C5   C4   C7     0.00   0.0  0
 RVI  CONST_34  C3    C4   C5   C17  180.00   0.0  0
 RVI  CONST_35  C1    C6   C5   C17  180.00   0.0  0
 RVI  CONST_36  N13   C14  C15  C19  180.00   0.0  0
 RVI  CONST_37  C11   C16  C15  C19  180.00   0.0  0
 RVI  CONST_38  C16   C15  C14  N18  180.00   0.0  0
 RVI  CONST_39  C12   N13  C14  N18  180.00   0.0  0
 RVI  CONST_40  H8    C8   C7   C4     0.00   0.0  0
 RVI  CONST_41  H10   C10  C7   C4     0.00   0.0  0
 RVI  CONST_42  H6    C6   C5   C4   180.00   0.0  0
 RVI  CONST_43  H2    C2   C3   C4   180.00   0.0  0
 RVI  CONST_44  H3    C3   C4   C5   180.00   0.0  0
 RVI  CONST_45  H1    C1   C6   C5   180.00   0.0  0
 RVI  CONST_46  H9    C9   C8   C7   180.00   0.0  0
 RVI  CONST_47  H16   C16  C11  C10    0.00   0.0  0
 RVI  CONST_49  HN1A  N18  C14  C15  180.00   0.0  0
 RVI  CONST_50  C23   N22  C21  C20  180.00   0.0  0
 RVI  CONST_51  O30   C21  N22  C23    0.00   0.0  0
 RVI  CONST_52  HN22  N22  C21  C20    0.00   0.0  0
 RVI  Var_01    C27   C26  C25  C24   55.40  30.0  1
 RVI  Var_02    C27   C28  C29  C24  -55.33  30.0  1
 RVI  Var_03    C29   C28  C27  C26   55.06  30.0  1
 RVI  Var_04    C25   C26  C27  C28  -55.20  30.0  1
 RVI  Var_05    C14   C15  C19  C20  -99.13  30.0  2
 RVI  Var_06    H17   C17  C5   C4    86.32  30.0  2
 RVI  Var_07    C24   C23  N22  C21  170.17  30.0  3
 RVI  Var_08    C33   C32  C31  C20  176.45  30.0  3
 RVI  Var_09    H33   C33  C32  C31  -59.29  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
 RVI  chir_01  C20  C19  C31  C21  negativ
 RVI  chir_02  C24  C25  C23  C29  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
 RVI  plan-1  C4    0.020
 RVI  plan-1  C5    0.020
 RVI  plan-1  C6    0.020
 RVI  plan-1  C7    0.020
 RVI  plan-1  C17   0.020
 RVI  plan-1  C3    0.020
 RVI  plan-1  C2    0.020
 RVI  plan-1  C1    0.020
 RVI  plan-1  H6    0.020
 RVI  plan-1  H3    0.020
 RVI  plan-1  H2    0.020
 RVI  plan-1  H1    0.020
 RVI  plan-2  C4    0.020
 RVI  plan-2  C7    0.020
 RVI  plan-2  C8    0.020
 RVI  plan-2  C10   0.020
 RVI  plan-2  C15   0.020
 RVI  plan-2  C19   0.020
 RVI  plan-2  C14   0.020
 RVI  plan-2  N13   0.020
 RVI  plan-2  N18   0.020
 RVI  plan-2  C16   0.020
 RVI  plan-2  C11   0.020
 RVI  plan-2  C12   0.020
 RVI  plan-2  C9    0.020
 RVI  plan-2  H8    0.020
 RVI  plan-2  H10   0.020
 RVI  plan-2  H16   0.020
 RVI  plan-2  H9    0.020
 RVI  plan-3  C14   0.020
 RVI  plan-3  N18   0.020
 RVI  plan-3  HN18  0.020
 RVI  plan-3  HN1A  0.020
 RVI  plan-4  C20   0.020
 RVI  plan-4  C21   0.020
 RVI  plan-4  C23   0.020
 RVI  plan-4  N22   0.020
 RVI  plan-4  O30   0.020
 RVI  plan-4  HN22  0.020

