# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:18:45 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
#
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
 A7Y  A7Y  N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide  ligand  63  35  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7Y
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
 A7Y  C2   C   CR6   0  -0.057  -7.5605   0.8820   1.4172
 A7Y  C3   C   CR16  0  -0.196  -8.0317  -0.2018   0.6956
 A7Y  C41  C   CR6   0   0.083   4.6484   1.7814  -0.2970
 A7Y  C42  C   CR16  0  -0.391   5.9175   1.9192   0.2543
 A7Y  C44  C   CR6   0   0.417   6.6607   3.0813   0.0595
 A7Y  C45  C   CR16  0  -0.388   6.1269   4.1255  -0.6933
 A7Y  C47  C   CR16  0  -0.222   4.8557   3.9866  -1.2358
 A7Y  C49  C   CR16  0  -0.356   4.1155   2.8330  -1.0481
 A7Y  C52  C   CH3   0  -0.438   8.6815   4.2578   0.4595
 A7Y  C56  C   CR16  0  -0.295   4.2097  -2.2918   2.1126
 A7Y  C58  C   CR16  0  -0.258   3.5900  -3.4773   2.3974
 A7Y  C60  C   CR16  0  -0.247   2.4287  -3.8641   1.6970
 A7Y  C12  C   CH2   0  -0.318  -4.7800  -1.9829  -0.1477
 A7Y  C16  C   CH2   0  -0.293  -2.5063  -2.3234  -0.9271
 A7Y  C19  C   CR15  0  -0.126  -1.4861  -1.5208  -1.7527
 A7Y  C21  C   CH2   0  -0.466  -2.2908  -0.3060  -2.2671
 A7Y  C24  C   CH2   0  -0.277  -3.7299  -0.6227  -1.8799
 A7Y  C10  C   CR16  0  -0.198  -6.2017   1.0627   1.6287
 A7Y  C34  C   CR6   0   0.054   2.0708  -0.9499  -0.6065
 A7Y  C35  C   CR66  0   0.081   2.5323  -1.8325   0.4008
 A7Y  C36  C   CR66  0   0.200   3.6950  -1.4395   1.1081
 A7Y  C38  C   CR6   0   0.229   3.8933   0.5262  -0.0702
 A7Y  C39  C   CR16  0  -0.372   2.7497   0.2091  -0.8468
 A7Y  C5   C   CR16  0  -0.318  -7.1207  -1.1139   0.1798
 A7Y  C62  C   CR16  0  -0.337   1.9092  -3.0596   0.7192
 A7Y  C7   C   CR6   0   0.097  -5.7536  -0.9609   0.3800
 A7Y  C8   C   CR16  0  -0.294  -5.3083   0.1388   1.1091
 A7Y  N15  N   NR5   0  -0.424  -3.5726  -1.3801  -0.6516
 A7Y  N37  N   N     0  -0.467   4.3377  -0.2796   0.8610
 A7Y  O33  O   O     0  -0.476   1.1549  -1.8139  -2.5885
 A7Y  O51  O   O2    0  -0.473   7.8791   3.1066   0.6322
 A7Y  CL1  CL  CL    0  -0.136  -8.6864   2.0359   2.0605
 A7Y  H1   H   HCR6  0   0.277  -9.0919  -0.3345   0.5278
 A7Y  H2   H   HCR6  0   0.261   6.3408   1.1134   0.8395
 A7Y  H3   H   HCR6  0   0.283   6.6783   5.0395  -0.8679
 A7Y  H4   H   HCR6  0   0.265   4.4386   4.8015  -1.8127
 A7Y  H5   H   HCR6  0   0.253   3.1251   2.7727  -1.4767
 A7Y  H6   H   HCH3  0   0.229   8.9074   4.4447  -0.5934
 A7Y  H7   H   HCH3  0   0.229   8.2124   5.1502   0.8816
 A7Y  H8   H   HCH3  0   0.260   9.6120   4.0679   0.9886
 A7Y  H9   H   HCR6  0   0.265   5.1017  -1.9821   2.6419
 A7Y  H10  H   HCR6  0   0.267   3.9908  -4.1260   3.1650
 A7Y  H11  H   HCR6  0   0.268   1.9486  -4.8036   1.9359
 A7Y  H12  H   HCH2  0   0.259  -4.5075  -2.6600   0.6682
 A7Y  H13  H   HCH2  0   0.215  -5.2814  -2.6063  -0.9071
 A7Y  H14  H   HCH2  0   0.227  -2.8565  -3.1799  -1.5252
 A7Y  H15  H   HCH2  0   0.252  -2.0854  -2.7274  -0.0030
 A7Y  H16  H   HCR5  0   0.280  -1.1327  -2.1238  -2.5843
 A7Y  H17  H   HCH2  0   0.251  -1.9613   0.6088  -1.7723
 A7Y  H18  H   HCH2  0   0.254  -2.1669  -0.1586  -3.3389
 A7Y  H19  H   HCH2  0   0.243  -4.3316   0.2733  -1.7229
 A7Y  H20  H   HCH2  0   0.203  -4.2242  -1.2201  -2.6643
 A7Y  H21  H   HCH3  0   0.261  -0.1463   0.5948   0.2229
 A7Y  H22  H   HCH3  0   0.280  -1.5779  -0.3942   0.4871
 A7Y  H23  H   HCH3  0   0.261  -0.0263  -0.9322   1.1102
 A7Y  H24  H   HCR6  0   0.276  -5.8411   1.9145   2.1895
 A7Y  H25  H   HCR6  0   0.277   2.4132   0.8714  -1.6320
 A7Y  H26  H   HCR6  0   0.260  -7.4898  -1.9590  -0.3889
 A7Y  H27  H   HCR6  0   0.262   1.0157  -3.3680   0.1900
 A7Y  H28  H   HCR6  0   0.264  -4.2468   0.2823   1.2663
 A7Y  N27  N   NT    0  -0.435  -0.3100  -1.1425  -0.9803
 A7Y  C28  C   CH3   0  -0.566  -0.5122  -0.4305   0.2747
 A7Y  C32  C   C     0   0.484   0.9164  -1.3369  -1.4874

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
 A7Y  C52  O51  single    1.414  0.020  1.414
 A7Y  CL1  C2   single    1.736  0.020  1.736
 A7Y  O51  C44  single    1.346  0.020  1.346
 A7Y  C2   C10  aromatic  1.387  0.020  1.387
 A7Y  C2   C3   aromatic  1.385  0.020  1.385
 A7Y  C45  C44  aromatic  1.394  0.020  1.394
 A7Y  C45  C47  aromatic  1.389  0.020  1.389
 A7Y  C44  C42  aromatic  1.393  0.020  1.393
 A7Y  C10  C8   aromatic  1.386  0.020  1.386
 A7Y  C3   C5   aromatic  1.389  0.020  1.389
 A7Y  C47  C49  aromatic  1.384  0.020  1.384
 A7Y  C42  C41  aromatic  1.391  0.020  1.391
 A7Y  C8   C7   aromatic  1.393  0.020  1.393
 A7Y  C5   C7   aromatic  1.390  0.020  1.390
 A7Y  C49  C41  aromatic  1.398  0.020  1.398
 A7Y  C41  C38  single    1.482  0.020  1.482
 A7Y  C7   C12  single    1.507  0.020  1.507
 A7Y  C38  C39  aromatic  1.418  0.020  1.418
 A7Y  C38  N37  aromatic  1.309  0.020  1.309
 A7Y  C39  C34  aromatic  1.365  0.020  1.365
 A7Y  C12  N15  single    1.441  0.020  1.441
 A7Y  C16  N15  single    1.450  0.020  1.450
 A7Y  C16  C19  single    1.538  0.020  1.538
 A7Y  O33  C32  double    1.223  0.020  1.223
 A7Y  N15  C24  single    1.452  0.020  1.452
 A7Y  N37  C36  aromatic  1.349  0.020  1.349
 A7Y  C32  C34  single    1.503  0.020  1.503
 A7Y  C32  N27  single    1.341  0.020  1.341
 A7Y  C34  C35  aromatic  1.417  0.020  1.417
 A7Y  C28  N27  single    1.457  0.020  1.457
 A7Y  N27  C19  single    1.457  0.020  1.457
 A7Y  C19  C21  single    1.545  0.020  1.545
 A7Y  C36  C35  aromatic  1.417  0.020  1.417
 A7Y  C36  C56  aromatic  1.414  0.020  1.414
 A7Y  C35  C62  aromatic  1.413  0.020  1.413
 A7Y  C24  C21  single    1.524  0.020  1.524
 A7Y  C56  C58  aromatic  1.368  0.020  1.368
 A7Y  C62  C60  aromatic  1.369  0.020  1.369
 A7Y  C58  C60  aromatic  1.410  0.020  1.410
 A7Y  C3   H1   single    0.930  0.020  1.080
 A7Y  C42  H2   single    0.930  0.020  1.080
 A7Y  C45  H3   single    0.930  0.020  1.080
 A7Y  C47  H4   single    0.930  0.020  1.080
 A7Y  C49  H5   single    0.930  0.020  1.080
 A7Y  C52  H6   single    0.970  0.020  1.090
 A7Y  C52  H7   single    0.970  0.020  1.090
 A7Y  C52  H8   single    0.970  0.020  1.090
 A7Y  C56  H9   single    0.930  0.020  1.080
 A7Y  C58  H10  single    0.930  0.020  1.080
 A7Y  C60  H11  single    0.930  0.020  1.080
 A7Y  C12  H12  single    0.970  0.020  1.090
 A7Y  C12  H13  single    0.970  0.020  1.090
 A7Y  C16  H14  single    0.970  0.020  1.090
 A7Y  C16  H15  single    0.970  0.020  1.090
 A7Y  C19  H16  single    0.970  0.020  1.090
 A7Y  C21  H17  single    0.970  0.020  1.090
 A7Y  C21  H18  single    0.970  0.020  1.090
 A7Y  C24  H19  single    0.970  0.020  1.090
 A7Y  C24  H20  single    0.970  0.020  1.090
 A7Y  C28  H21  single    0.970  0.020  1.090
 A7Y  C28  H22  single    0.970  0.020  1.090
 A7Y  C28  H23  single    0.970  0.020  1.090
 A7Y  C10  H24  single    0.930  0.020  1.080
 A7Y  C39  H25  single    0.930  0.020  1.080
 A7Y  C5   H26  single    0.930  0.020  1.080
 A7Y  C62  H27  single    0.930  0.020  1.080
 A7Y  C8   H28  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
 A7Y  CL1  C2   C10  119.49  3.000
 A7Y  C10  C2   C3   120.99  3.000
 A7Y  CL1  C2   C3   119.52  3.000
 A7Y  H1   C3   C5   120.33  3.000
 A7Y  H1   C3   C2   120.70  3.000
 A7Y  C5   C3   C2   118.98  3.000
 A7Y  C38  C41  C49  121.67  3.000
 A7Y  C38  C41  C42  119.22  3.000
 A7Y  C49  C41  C42  119.11  3.000
 A7Y  H2   C42  C44  119.21  3.000
 A7Y  H2   C42  C41  119.85  3.000
 A7Y  C44  C42  C41  120.94  3.000
 A7Y  O51  C44  C45  124.21  3.000
 A7Y  C45  C44  C42  119.75  3.000
 A7Y  O51  C44  C42  116.04  3.000
 A7Y  H3   C45  C47  119.21  3.000
 A7Y  H3   C45  C44  121.67  3.000
 A7Y  C47  C45  C44  119.12  3.000
 A7Y  H4   C47  C49  119.60  3.000
 A7Y  H4   C47  C45  119.06  3.000
 A7Y  C49  C47  C45  121.33  3.000
 A7Y  H5   C49  C47  118.87  3.000
 A7Y  H5   C49  C41  121.36  3.000
 A7Y  C47  C49  C41  119.75  3.000
 A7Y  H8   C52  H7   108.79  3.000
 A7Y  H8   C52  H6   108.77  3.000
 A7Y  H7   C52  H6   108.73  3.000
 A7Y  H8   C52  O51  106.50  3.000
 A7Y  H7   C52  O51  111.97  3.000
 A7Y  H6   C52  O51  111.98  3.000
 A7Y  H9   C56  C36  118.35  3.000
 A7Y  H9   C56  C58  121.30  3.000
 A7Y  C36  C56  C58  120.35  3.000
 A7Y  H10  C58  C60  119.53  3.000
 A7Y  H10  C58  C56  119.97  3.000
 A7Y  C60  C58  C56  120.49  3.000
 A7Y  H11  C60  C62  119.99  3.000
 A7Y  H11  C60  C58  119.60  3.000
 A7Y  C62  C60  C58  120.41  3.000
 A7Y  H13  C12  H12  106.07  3.000
 A7Y  H13  C12  N15  112.13  3.000
 A7Y  H12  C12  N15  108.11  3.000
 A7Y  H13  C12  C7   109.31  3.000
 A7Y  H12  C12  C7   108.62  3.000
 A7Y  N15  C12  C7   112.34  3.000
 A7Y  H15  C16  H14  107.10  3.000
 A7Y  H15  C16  N15  111.29  3.000
 A7Y  H14  C16  N15  112.03  3.000
 A7Y  H15  C16  C19  113.03  3.000
 A7Y  H14  C16  C19  108.97  3.000
 A7Y  N15  C16  C19  104.49  3.000
 A7Y  H16  C19  N27  106.70  3.000
 A7Y  H16  C19  C21  110.54  3.000
 A7Y  N27  C19  C21  113.12  3.000
 A7Y  H16  C19  C16  109.69  3.000
 A7Y  C21  C19  C16  104.09  3.000
 A7Y  N27  C19  C16  112.73  3.000
 A7Y  H18  C21  H17  107.36  3.000
 A7Y  H18  C21  C24  112.69  3.000
 A7Y  H17  C21  C24  110.14  3.000
 A7Y  H18  C21  C19  112.01  3.000
 A7Y  H17  C21  C19  110.55  3.000
 A7Y  C24  C21  C19  104.12  3.000
 A7Y  H20  C24  H19  107.46  3.000
 A7Y  H20  C24  N15  111.58  3.000
 A7Y  H19  C24  N15  111.51  3.000
 A7Y  H20  C24  C21  110.80  3.000
 A7Y  H19  C24  C21  112.76  3.000
 A7Y  N15  C24  C21  102.77  3.000
 A7Y  H24  C10  C8   120.28  3.000
 A7Y  H24  C10  C2   120.55  3.000
 A7Y  C8   C10  C2   119.17  3.000
 A7Y  C39  C34  C35  119.49  3.000
 A7Y  C35  C34  C32  120.44  3.000
 A7Y  C39  C34  C32  119.85  3.000
 A7Y  C62  C35  C36  119.38  3.000
 A7Y  C62  C35  C34  123.90  3.000
 A7Y  C36  C35  C34  116.72  3.000
 A7Y  N37  C36  C35  122.56  3.000
 A7Y  C35  C36  C56  119.09  3.000
 A7Y  N37  C36  C56  118.35  3.000
 A7Y  N37  C38  C39  121.71  3.000
 A7Y  N37  C38  C41  117.20  3.000
 A7Y  C39  C38  C41  121.09  3.000
 A7Y  H25  C39  C38  120.78  3.000
 A7Y  H25  C39  C34  119.57  3.000
 A7Y  C38  C39  C34  119.65  3.000
 A7Y  H26  C5   C7   119.77  3.000
 A7Y  H26  C5   C3   118.94  3.000
 A7Y  C7   C5   C3   121.30  3.000
 A7Y  H27  C62  C35  120.07  3.000
 A7Y  H27  C62  C60  119.65  3.000
 A7Y  C35  C62  C60  120.28  3.000
 A7Y  C8   C7   C5   118.47  3.000
 A7Y  C5   C7   C12  120.68  3.000
 A7Y  C8   C7   C12  120.82  3.000
 A7Y  H28  C8   C7   119.61  3.000
 A7Y  H28  C8   C10  119.28  3.000
 A7Y  C7   C8   C10  121.10  3.000
 A7Y  C24  N15  C16  104.97  3.000
 A7Y  C24  N15  C12  115.06  3.000
 A7Y  C16  N15  C12  114.24  3.000
 A7Y  C38  N37  C36  119.85  3.000
 A7Y  C52  O51  C44  118.48  3.000
 A7Y  C32  N27  C28  121.56  3.000
 A7Y  C28  N27  C19  118.13  3.000
 A7Y  C32  N27  C19  120.00  3.000
 A7Y  H23  C28  H22  107.63  3.000
 A7Y  H23  C28  H21  108.67  3.000
 A7Y  H22  C28  H21  107.88  3.000
 A7Y  H23  C28  N27  111.95  3.000
 A7Y  H22  C28  N27  108.70  3.000
 A7Y  H21  C28  N27  111.85  3.000
 A7Y  O33  C32  N27  125.10  3.000
 A7Y  N27  C32  C34  116.33  3.000
 A7Y  O33  C32  C34  118.57  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
 A7Y  CONST_01  C7   C8   C10  C2      0.00   0.0  0
 A7Y  CONST_02  C7   C5   C3   C2      0.00   0.0  0
 A7Y  CONST_03  C8   C10  C2   C3      0.00   0.0  0
 A7Y  CONST_04  C8   C7   C5   C3      0.00   0.0  0
 A7Y  CONST_05  C45  C44  C42  C41     0.00   0.0  0
 A7Y  CONST_06  C45  C47  C49  C41     0.00   0.0  0
 A7Y  CONST_07  C34  C39  C38  C41   180.00   0.0  0
 A7Y  CONST_08  C36  N37  C38  C41   180.00   0.0  0
 A7Y  CONST_09  C47  C45  C44  C42     0.00   0.0  0
 A7Y  CONST_10  C47  C49  C41  C42     0.00   0.0  0
 A7Y  CONST_11  C39  C38  C41  C42   180.00   0.0  0
 A7Y  CONST_12  N37  C38  C41  C42     0.00   0.0  0
 A7Y  CONST_13  C49  C47  C45  C44     0.00   0.0  0
 A7Y  CONST_14  C49  C41  C42  C44     0.00   0.0  0
 A7Y  CONST_15  C38  C41  C42  C44   180.00   0.0  0
 A7Y  CONST_16  C38  C41  C49  C47   180.00   0.0  0
 A7Y  CONST_17  C39  C38  C41  C49     0.00   0.0  0
 A7Y  CONST_18  N37  C38  C41  C49   180.00   0.0  0
 A7Y  CONST_19  C38  N37  C36  C56   180.00   0.0  0
 A7Y  CONST_20  C34  C35  C36  C56   180.00   0.0  0
 A7Y  CONST_21  C62  C35  C36  C56     0.00   0.0  0
 A7Y  CONST_22  C62  C60  C58  C56     0.00   0.0  0
 A7Y  CONST_23  N37  C36  C56  C58   180.00   0.0  0
 A7Y  CONST_24  C35  C36  C56  C58     0.00   0.0  0
 A7Y  CONST_25  C35  C62  C60  C58     0.00   0.0  0
 A7Y  CONST_26  C34  C35  C62  C60   180.00   0.0  0
 A7Y  CONST_27  C36  C35  C62  C60     0.00   0.0  0
 A7Y  CONST_28  C36  C56  C58  C60     0.00   0.0  0
 A7Y  CONST_29  C5   C3   C2   C10     0.00   0.0  0
 A7Y  CONST_30  C5   C7   C8   C10     0.00   0.0  0
 A7Y  CONST_31  N37  C38  C39  C34     0.00   0.0  0
 A7Y  CONST_32  N37  C36  C35  C34     0.00   0.0  0
 A7Y  CONST_33  C38  C39  C34  C35     0.00   0.0  0
 A7Y  CONST_34  C38  N37  C36  C35     0.00   0.0  0
 A7Y  CONST_35  C39  C38  N37  C36     0.00   0.0  0
 A7Y  CONST_36  C39  C34  C35  C36     0.00   0.0  0
 A7Y  CONST_37  C62  C35  C34  C39   180.00   0.0  0
 A7Y  CONST_38  N37  C36  C35  C62   180.00   0.0  0
 A7Y  CONST_39  C12  C7   C5   C3    180.00   0.0  0
 A7Y  CONST_40  O51  C44  C42  C41   180.00   0.0  0
 A7Y  CONST_41  O51  C44  C45  C47   180.00   0.0  0
 A7Y  CONST_42  C10  C8   C7   C12   180.00   0.0  0
 A7Y  CONST_43  C38  C39  C34  C32   180.00   0.0  0
 A7Y  CONST_44  C36  C35  C34  C32   180.00   0.0  0
 A7Y  CONST_45  C62  C35  C34  C32     0.00   0.0  0
 A7Y  CONST_46  CL1  C2   C3   C5    180.00   0.0  0
 A7Y  CONST_47  CL1  C2   C10  C8    180.00   0.0  0
 A7Y  CONST_48  H28  C8   C10  C2    180.00   0.0  0
 A7Y  CONST_49  H26  C5   C3   C2    180.00   0.0  0
 A7Y  CONST_50  H24  C10  C2   C3    180.00   0.0  0
 A7Y  CONST_51  H4   C47  C49  C41   180.00   0.0  0
 A7Y  CONST_52  H25  C39  C38  C41     0.00   0.0  0
 A7Y  CONST_53  H3   C45  C44  C42   180.00   0.0  0
 A7Y  CONST_54  H5   C49  C41  C42   180.00   0.0  0
 A7Y  CONST_55  H2   C42  C44  C45   180.00   0.0  0
 A7Y  CONST_56  H11  C60  C58  C56   180.00   0.0  0
 A7Y  CONST_57  H27  C62  C60  C58   180.00   0.0  0
 A7Y  CONST_58  H9   C56  C58  C60   180.00   0.0  0
 A7Y  CONST_59  H1   C3   C2   C10   180.00   0.0  0
 A7Y  CONST_60  H10  C58  C56  C36   180.00   0.0  0
 A7Y  CONST_61  C34  C32  N27  C19   180.00   0.0  0
 A7Y  CONST_62  O33  C32  N27  C19     0.00   0.0  0
 A7Y  CONST_63  C34  C32  N27  C28     0.00   0.0  0
 A7Y  CONST_64  O33  C32  N27  C28   180.00   0.0  0
 A7Y  Var_01    C21  C24  N15  C16   -45.12  30.0  1
 A7Y  Var_02    C24  N15  C16  C19    39.75  30.0  1
 A7Y  Var_03    N15  C24  C21  C19    31.98  30.0  1
 A7Y  Var_04    C7   C12  N15  C16   168.60  30.0  1
 A7Y  Var_05    N15  C12  C7   C5    141.90  30.0  2
 A7Y  Var_06    O33  C32  C34  C35   -96.93  30.0  3
 A7Y  Var_07    H6   C52  O51  C44   -60.78  30.0  3
 A7Y  Var_08    H21  C28  N27  C19  -112.61  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
 A7Y  chir_01  C19  C16  N27  C21  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
 A7Y  plan-1  C2   0.020
 A7Y  plan-1  C3   0.020
 A7Y  plan-1  C12  0.020
 A7Y  plan-1  C10  0.020
 A7Y  plan-1  C5   0.020
 A7Y  plan-1  C7   0.020
 A7Y  plan-1  C8   0.020
 A7Y  plan-1  CL1  0.020
 A7Y  plan-1  H1   0.020
 A7Y  plan-1  H24  0.020
 A7Y  plan-1  H26  0.020
 A7Y  plan-1  H28  0.020
 A7Y  plan-2  C41  0.020
 A7Y  plan-2  C42  0.020
 A7Y  plan-2  C44  0.020
 A7Y  plan-2  C45  0.020
 A7Y  plan-2  C47  0.020
 A7Y  plan-2  C49  0.020
 A7Y  plan-2  C38  0.020
 A7Y  plan-2  O51  0.020
 A7Y  plan-2  H2   0.020
 A7Y  plan-2  H3   0.020
 A7Y  plan-2  H4   0.020
 A7Y  plan-2  H5   0.020
 A7Y  plan-3  C41  0.020
 A7Y  plan-3  C56  0.020
 A7Y  plan-3  C58  0.020
 A7Y  plan-3  C60  0.020
 A7Y  plan-3  C34  0.020
 A7Y  plan-3  C35  0.020
 A7Y  plan-3  C36  0.020
 A7Y  plan-3  C38  0.020
 A7Y  plan-3  C39  0.020
 A7Y  plan-3  C62  0.020
 A7Y  plan-3  N37  0.020
 A7Y  plan-3  H9   0.020
 A7Y  plan-3  H10  0.020
 A7Y  plan-3  H11  0.020
 A7Y  plan-3  H25  0.020
 A7Y  plan-3  H27  0.020
 A7Y  plan-3  C32  0.020
 A7Y  plan-4  C19  0.020
 A7Y  plan-4  C34  0.020
 A7Y  plan-4  O33  0.020
 A7Y  plan-4  N27  0.020
 A7Y  plan-4  C28  0.020
 A7Y  plan-4  C32  0.020

