# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 23:38:25 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C=C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F
#
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
 C9A  C9A  '4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate'  ligand  70  41  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C9A
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
 C9A  C1    C   CH3   0  -0.518   7.0529   4.2956  -1.2294
 C9A  N2    N   NT    0  -0.413   5.9136   3.4339  -1.0116
 C9A  C3    C   CH2   0  -0.285   4.8690   3.6657  -1.9869
 C9A  C4    C   CH2   0  -0.316   3.7201   2.7004  -1.7801
 C9A  N5    N   NT    0  -0.504   3.1957   2.8249  -0.4207
 C9A  C6    C   CH2   0  -0.329   4.2406   2.6036   0.5625
 C9A  C7    C   CH2   0  -0.277   5.3828   3.5742   0.3273
 C9A  C8    C   CR6   0   0.215   1.9526   2.2683  -0.1686
 C9A  C9    C   CR6   0   0.539   0.8072   2.7406  -0.8407
 C9A  F10   F   F     0  -0.309   0.9473   3.7484  -1.7150
 C9A  C11   C   CR16  0  -0.477  -0.4376   2.2356  -0.6129
 C9A  C12   C   CR66  0  -0.117  -0.6312   1.2208   0.3319
 C9A  C13   C   CR6   0   0.423  -1.9922   0.7102   0.5638
 C9A  O14   O   O     0  -0.430  -2.9444   1.1651  -0.0564
 C9A  C15   C   CR6   0  -0.366  -2.0629  -0.3369   1.5670
 C9A  C16   C   CR16  0   0.049  -0.9191  -0.7530   2.1949
 C9A  N17   N   NR6   0  -0.547   0.3026  -0.2642   1.9671
 C9A  C18   C   CH2   0  -0.409   1.4417  -0.8231   2.6838
 C9A  C19   C   CR6   0   0.094   2.3834  -1.5936   1.7927
 C9A  C20   C   CR16  0  -0.263   1.9194  -2.3196   0.7008
 C9A  C21   C   CR16  0  -0.210   2.8052  -3.0069  -0.1120
 C9A  C22   C   CR6   0  -0.215   4.1620  -2.9641   0.1766
 C9A  C23   C   CR16  0  -0.215   4.6424  -2.2642   1.2732
 C9A  C24   C   CR16  0  -0.286   3.7449  -1.5796   2.0762
 C9A  S25   S   S     0   1.217   5.3048  -3.7908  -0.8999
 C9A  C26   C   CH3   0  -0.791   5.6515  -2.5712  -2.1469
 C9A  O27   O   OS    0  -0.667   6.5331  -4.0522  -0.1531
 C9A  O28   O   OS    0  -0.667   4.6144  -4.9122  -1.5329
 C9A  C29   C   CR66  0   0.439   0.4816   0.7464   1.0307
 C9A  C30   C   CR16  0  -0.425   1.7523   1.2684   0.7732
 C9A  C31   C   C     0   0.606  -3.2962  -1.0255   1.9942
 C9A  O32   O   O     0  -0.469  -3.3251  -1.8449   2.8880
 C9A  O33   O   O2    0  -0.436  -4.3685  -0.6736   1.3073
 C9A  C34   C   CH2   0  -0.254  -5.6109  -1.2944   1.6689
 C9A  C35   C   CR6   0   0.096  -6.6451  -0.7755   0.7188
 C9A  C36   C   CR16  0  -0.291  -7.3107   0.4183   0.9778
 C9A  C37   C   CR16  0  -0.199  -8.2512   0.9182   0.0903
 C9A  C38   C   CR6   0  -0.049  -8.5234   0.2092  -1.0699
 C9A  CL39  CL  CL    0  -0.127  -9.7012   0.8215  -2.1845
 C9A  C40   C   CR16  0  -0.197  -7.8756  -0.9831  -1.3519
 C9A  C41   C   CR16  0  -0.298  -6.9372  -1.4662  -0.4519
 C9A  H1    H   HCH3  0   0.234   7.8418   4.0599  -0.5135
 C9A  H1A   H   HCH3  0   0.234   7.4534   4.1385  -2.2319
 C9A  H1B   H   HCH3  0   0.194   6.8145   5.3658  -1.1258
 C9A  H3    H   HCH2  0   0.197   4.4838   4.6992  -1.9403
 C9A  H3A   H   HCH2  0   0.244   5.2736   3.5156  -2.9903
 C9A  H4    H   HCH2  0   0.265   2.9462   2.9076  -2.5141
 C9A  H4A   H   HCH2  0   0.222   4.0689   1.6729  -1.9555
 C9A  H6    H   HCH2  0   0.264   3.8390   2.7712   1.5630
 C9A  H6A   H   HCH2  0   0.215   4.6286   1.5742   0.5225
 C9A  H7    H   HCH2  0   0.245   6.1713   3.3623   1.0532
 C9A  H7A   H   HCH2  0   0.198   5.0282   4.6012   0.5227
 C9A  H11   H   HCR6  0   0.286  -1.2879   2.6388  -1.1470
 C9A  H16   H   HCR6  0   0.324  -0.9694  -1.5376   2.9367
 C9A  H18   H   HCH2  0   0.302   1.9721  -0.0216   3.2003
 C9A  H18A  H   HCH2  0   0.321   1.0500  -1.4776   3.4625
 C9A  H20   H   HCR6  0   0.271   0.8638  -2.3513   0.4631
 C9A  H21   H   HCR6  0   0.290   2.4316  -3.5623  -0.9617
 C9A  H23   H   HCR6  0   0.289   5.6990  -2.2374   1.5023
 C9A  H24   H   HCR6  0   0.281   4.1151  -1.0191   2.9259
 C9A  H26   H   HCH3  0   0.295   6.1165  -1.7030  -1.6858
 C9A  H26A  H   HCH3  0   0.313   6.3349  -3.0240  -2.8647
 C9A  H26B  H   HCH3  0   0.296   4.7254  -2.2885  -2.6424
 C9A  H30   H   HCR6  0   0.294   2.6138   0.8810   1.2923
 C9A  H34   H   HCH2  0   0.254  -5.5248  -2.3805   1.5949
 C9A  H34A  H   HCH2  0   0.254  -5.8646  -1.0439   2.7010
 C9A  H36   H   HCR6  0   0.266  -7.1005   0.9691   1.8864
 C9A  H37   H   HCR6  0   0.282  -8.7641   1.8463   0.3025
 C9A  H40   H   HCR6  0   0.282  -8.0979  -1.5306  -2.2575
 C9A  H41   H   HCR6  0   0.267  -6.4348  -2.4009  -0.6688

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
 C9A  C1   N2    single    1.445  0.020  1.445
 C9A  C1   H1    single    0.970  0.020  1.090
 C9A  C1   H1A   single    0.970  0.020  1.090
 C9A  C1   H1B   single    0.970  0.020  1.090
 C9A  C3   N2    single    1.448  0.020  1.448
 C9A  N2   C7    single    1.447  0.020  1.447
 C9A  C3   C4    single    1.515  0.020  1.515
 C9A  C3   H3    single    0.970  0.020  1.090
 C9A  C3   H3A   single    0.970  0.020  1.090
 C9A  C4   N5    single    1.462  0.020  1.462
 C9A  C4   H4    single    0.970  0.020  1.090
 C9A  C4   H4A   single    0.970  0.020  1.090
 C9A  N5   C8    single    1.385  0.020  1.385
 C9A  N5   C6    single    1.452  0.020  1.452
 C9A  C7   C6    single    1.517  0.020  1.517
 C9A  C6   H6    single    0.970  0.020  1.090
 C9A  C6   H6A   single    0.970  0.020  1.090
 C9A  C7   H7    single    0.970  0.020  1.090
 C9A  C7   H7A   single    0.970  0.020  1.090
 C9A  C8   C9    aromatic  1.410  0.020  1.410
 C9A  C8   C30   aromatic  1.388  0.020  1.388
 C9A  F10  C9    single    1.341  0.020  1.341
 C9A  C9   C11   aromatic  1.363  0.020  1.363
 C9A  C11  C12   aromatic  1.400  0.020  1.400
 C9A  C11  H11   single    0.930  0.020  1.080
 C9A  C12  C29   aromatic  1.397  0.020  1.397
 C9A  C12  C13   single    1.472  0.020  1.472
 C9A  C13  O14   double    1.224  0.020  1.224
 C9A  C13  C15   single    1.452  0.020  1.452
 C9A  C16  C15   double    1.369  0.020  1.369
 C9A  C15  C31   single    1.476  0.020  1.476
 C9A  N17  C16   single    1.335  0.020  1.335
 C9A  C16  H16   single    0.930  0.020  1.080
 C9A  C29  N17   single    1.389  0.020  1.389
 C9A  N17  C18   single    1.457  0.020  1.457
 C9A  C18  C19   single    1.508  0.020  1.508
 C9A  C18  H18   single    0.970  0.020  1.090
 C9A  C18  H18A  single    0.970  0.020  1.090
 C9A  C19  C24   aromatic  1.391  0.020  1.391
 C9A  C19  C20   aromatic  1.391  0.020  1.391
 C9A  C20  C21   aromatic  1.385  0.020  1.385
 C9A  C20  H20   single    0.930  0.020  1.080
 C9A  C21  C22   aromatic  1.388  0.020  1.388
 C9A  C21  H21   single    0.930  0.020  1.080
 C9A  C23  C22   aromatic  1.387  0.020  1.387
 C9A  C22  S25   single    1.774  0.020  1.774
 C9A  C24  C23   aromatic  1.385  0.020  1.385
 C9A  C23  H23   single    0.930  0.020  1.080
 C9A  C24  H24   single    0.930  0.020  1.080
 C9A  C26  S25   single    1.778  0.020  1.778
 C9A  S25  O27   double    1.461  0.020  1.461
 C9A  S25  O28   double    1.461  0.020  1.461
 C9A  C26  H26   single    0.970  0.020  1.090
 C9A  C26  H26A  single    0.970  0.020  1.090
 C9A  C26  H26B  single    0.970  0.020  1.090
 C9A  C30  C29   aromatic  1.398  0.020  1.398
 C9A  C30  H30   single    0.930  0.020  1.080
 C9A  O32  C31   double    1.213  0.020  1.213
 C9A  C31  O33   single    1.321  0.020  1.321
 C9A  O33  C34   single    1.435  0.020  1.435
 C9A  C34  C35   single    1.497  0.020  1.497
 C9A  C34  H34   single    0.970  0.020  1.090
 C9A  C34  H34A  single    0.970  0.020  1.090
 C9A  C35  C41   aromatic  1.390  0.020  1.390
 C9A  C35  C36   aromatic  1.391  0.020  1.391
 C9A  C36  C37   aromatic  1.386  0.020  1.386
 C9A  C36  H36   single    0.930  0.020  1.080
 C9A  C37  C38   aromatic  1.387  0.020  1.387
 C9A  C37  H37   single    0.930  0.020  1.080
 C9A  C40  C38   aromatic  1.386  0.020  1.386
 C9A  C38  CL39  single    1.733  0.020  1.733
 C9A  C41  C40   aromatic  1.387  0.020  1.387
 C9A  C40  H40   single    0.930  0.020  1.080
 C9A  C41  H41   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
 C9A  H1B   C1   H1A   107.81  3.000
 C9A  H1B   C1   H1    107.74  3.000
 C9A  H1A   C1   H1    107.84  3.000
 C9A  H1B   C1   N2    113.25  3.000
 C9A  H1A   C1   N2    110.00  3.000
 C9A  H1    C1   N2    110.03  3.000
 C9A  C7    N2   C3    110.06  3.000
 C9A  C7    N2   C1    111.76  3.000
 C9A  C3    N2   C1    111.83  3.000
 C9A  H3A   C3   H3    107.26  3.000
 C9A  H3A   C3   C4    108.59  3.000
 C9A  H3    C3   C4    109.04  3.000
 C9A  H3A   C3   N2    109.24  3.000
 C9A  H3    C3   N2    111.92  3.000
 C9A  C4    C3   N2    110.69  3.000
 C9A  H4A   C4   H4    107.25  3.000
 C9A  H4A   C4   N5    109.98  3.000
 C9A  H4    C4   N5    110.87  3.000
 C9A  H4A   C4   C3    109.47  3.000
 C9A  H4    C4   C3    109.06  3.000
 C9A  N5    C4   C3    110.16  3.000
 C9A  C8    N5   C6    117.48  3.000
 C9A  C6    N5   C4    111.01  3.000
 C9A  C8    N5   C4    117.18  3.000
 C9A  H6A   C6   H6    107.86  3.000
 C9A  H6A   C6   C7    109.10  3.000
 C9A  H6    C6   C7    108.72  3.000
 C9A  H6A   C6   N5    111.81  3.000
 C9A  H6    C6   N5    109.43  3.000
 C9A  C7    C6   N5    109.84  3.000
 C9A  H7A   C7   H7    107.14  3.000
 C9A  H7A   C7   C6    109.02  3.000
 C9A  H7    C7   C6    108.44  3.000
 C9A  H7A   C7   N2    111.82  3.000
 C9A  H7    C7   N2    109.34  3.000
 C9A  C6    C7   N2    110.95  3.000
 C9A  C30   C8   C9    116.59  3.000
 C9A  C30   C8   N5    122.85  3.000
 C9A  C9    C8   N5    120.52  3.000
 C9A  C11   C9   F10   118.87  3.000
 C9A  C11   C9   C8    122.58  3.000
 C9A  F10   C9   C8    118.53  3.000
 C9A  H11   C11  C12   119.64  3.000
 C9A  H11   C11  C9    119.82  3.000
 C9A  C12   C11  C9    120.52  3.000
 C9A  C29   C12  C13   122.68  3.000
 C9A  C13   C12  C11   119.05  3.000
 C9A  C29   C12  C11   118.27  3.000
 C9A  C15   C13  O14   125.47  3.000
 C9A  C15   C13  C12   113.83  3.000
 C9A  O14   C13  C12   120.70  3.000
 C9A  C31   C15  C16   115.06  3.000
 C9A  C31   C15  C13   125.25  3.000
 C9A  C16   C15  C13   119.69  3.000
 C9A  H16   C16  N17   115.17  3.000
 C9A  H16   C16  C15   119.75  3.000
 C9A  N17   C16  C15   125.08  3.000
 C9A  C29   N17  C18   120.65  3.000
 C9A  C18   N17  C16   119.40  3.000
 C9A  C29   N17  C16   119.94  3.000
 C9A  H18A  C18  H18   106.12  3.000
 C9A  H18A  C18  C19   109.86  3.000
 C9A  H18   C18  C19   110.58  3.000
 C9A  H18A  C18  N17   107.50  3.000
 C9A  H18   C18  N17   109.33  3.000
 C9A  C19   C18  N17   113.17  3.000
 C9A  C24   C19  C20   119.46  3.000
 C9A  C20   C19  C18   121.48  3.000
 C9A  C24   C19  C18   119.06  3.000
 C9A  H20   C20  C21   118.71  3.000
 C9A  H20   C20  C19   120.86  3.000
 C9A  C21   C20  C19   120.43  3.000
 C9A  H21   C21  C22   121.12  3.000
 C9A  H21   C21  C20   119.67  3.000
 C9A  C22   C21  C20   119.21  3.000
 C9A  S25   C22  C23   119.45  3.000
 C9A  S25   C22  C21   119.29  3.000
 C9A  C23   C22  C21   121.24  3.000
 C9A  H23   C23  C24   119.86  3.000
 C9A  H23   C23  C22   121.23  3.000
 C9A  C24   C23  C22   118.90  3.000
 C9A  H24   C24  C23   119.28  3.000
 C9A  H24   C24  C19   119.98  3.000
 C9A  C23   C24  C19   120.74  3.000
 C9A  O28   S25  O27   118.78  3.000
 C9A  O28   S25  C26   108.34  3.000
 C9A  O27   S25  C26   108.49  3.000
 C9A  O28   S25  C22   108.43  3.000
 C9A  O27   S25  C22   108.35  3.000
 C9A  C26   S25  C22   103.38  3.000
 C9A  H26B  C26  H26A  109.99  3.000
 C9A  H26B  C26  H26   110.47  3.000
 C9A  H26A  C26  H26   110.05  3.000
 C9A  H26B  C26  S25   109.37  3.000
 C9A  H26A  C26  S25   107.41  3.000
 C9A  H26   C26  S25   109.48  3.000
 C9A  C30   C29  N17   120.86  3.000
 C9A  C30   C29  C12   120.35  3.000
 C9A  N17   C29  C12   118.78  3.000
 C9A  H30   C30  C29   120.25  3.000
 C9A  H30   C30  C8    118.05  3.000
 C9A  C29   C30  C8    121.68  3.000
 C9A  O33   C31  O32   122.94  3.000
 C9A  O33   C31  C15   113.80  3.000
 C9A  O32   C31  C15   123.26  3.000
 C9A  C34   O33  C31   117.15  3.000
 C9A  H34A  C34  H34   108.10  3.000
 C9A  H34A  C34  C35   111.09  3.000
 C9A  H34   C34  C35   110.86  3.000
 C9A  H34A  C34  O33   109.88  3.000
 C9A  H34   C34  O33   110.18  3.000
 C9A  C35   C34  O33   106.74  3.000
 C9A  C41   C35  C36   118.85  3.000
 C9A  C36   C35  C34   120.65  3.000
 C9A  C41   C35  C34   120.49  3.000
 C9A  H36   C36  C37   119.03  3.000
 C9A  H36   C36  C35   119.98  3.000
 C9A  C37   C36  C35   120.99  3.000
 C9A  H37   C37  C38   120.66  3.000
 C9A  H37   C37  C36   120.37  3.000
 C9A  C38   C37  C36   118.97  3.000
 C9A  C40   C38  CL39  119.38  3.000
 C9A  CL39  C38  C37   119.39  3.000
 C9A  C40   C38  C37   121.23  3.000
 C9A  H40   C40  C41   120.41  3.000
 C9A  H40   C40  C38   120.66  3.000
 C9A  C41   C40  C38   118.93  3.000
 C9A  H41   C41  C40   118.97  3.000
 C9A  H41   C41  C35   119.99  3.000
 C9A  C40   C41  C35   121.03  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
 C9A  CONST_01  C12   C11  C9   C8       0.00   0.0  0
 C9A  CONST_02  C12   C29  C30  C8       0.00   0.0  0
 C9A  CONST_03  C29   C30  C8   C9       0.00   0.0  0
 C9A  CONST_04  C29   C12  C11  C9       0.00   0.0  0
 C9A  CONST_05  C30   C8   C9   C11      0.00   0.0  0
 C9A  CONST_06  C30   C29  C12  C11      0.00   0.0  0
 C9A  CONST_07  C22   C23  C24  C19      0.00   0.0  0
 C9A  CONST_08  C22   C21  C20  C19      0.00   0.0  0
 C9A  CONST_09  C23   C24  C19  C20      0.00   0.0  0
 C9A  CONST_10  C23   C22  C21  C20      0.00   0.0  0
 C9A  CONST_11  C24   C19  C20  C21      0.00   0.0  0
 C9A  CONST_12  C24   C23  C22  C21      0.00   0.0  0
 C9A  CONST_13  C38   C40  C41  C35      0.00   0.0  0
 C9A  CONST_14  C38   C37  C36  C35      0.00   0.0  0
 C9A  CONST_15  C40   C41  C35  C36      0.00   0.0  0
 C9A  CONST_16  C40   C38  C37  C36      0.00   0.0  0
 C9A  CONST_17  C41   C35  C36  C37      0.00   0.0  0
 C9A  CONST_18  C41   C40  C38  C37      0.00   0.0  0
 C9A  CONST_19  C11   C9   C8   N5     180.00   0.0  0
 C9A  CONST_20  C29   C30  C8   N5     180.00   0.0  0
 C9A  CONST_21  F10   C9   C8   N5       0.00   0.0  0
 C9A  CONST_22  C30   C8   C9   F10    180.00   0.0  0
 C9A  CONST_23  C12   C11  C9   F10    180.00   0.0  0
 C9A  CONST_24  C23   C24  C19  C18    180.00   0.0  0
 C9A  CONST_25  C21   C20  C19  C18    180.00   0.0  0
 C9A  CONST_26  S25   C22  C21  C20    180.00   0.0  0
 C9A  CONST_27  S25   C22  C23  C24    180.00   0.0  0
 C9A  CONST_28  C40   C41  C35  C34    180.00   0.0  0
 C9A  CONST_29  C37   C36  C35  C34    180.00   0.0  0
 C9A  CONST_30  CL39  C38  C37  C36    180.00   0.0  0
 C9A  CONST_31  C41   C40  C38  CL39   180.00   0.0  0
 C9A  CONST_32  H30   C30  C8   N5       0.00   0.0  0
 C9A  CONST_33  H11   C11  C9   C8     180.00   0.0  0
 C9A  CONST_34  H23   C23  C24  C19    180.00   0.0  0
 C9A  CONST_35  H21   C21  C20  C19    180.00   0.0  0
 C9A  CONST_36  H24   C24  C19  C20    180.00   0.0  0
 C9A  CONST_37  H20   C20  C21  C22    180.00   0.0  0
 C9A  CONST_38  H40   C40  C41  C35    180.00   0.0  0
 C9A  CONST_39  H37   C37  C36  C35    180.00   0.0  0
 C9A  CONST_40  H41   C41  C35  C36    180.00   0.0  0
 C9A  CONST_41  H36   C36  C37  C38    180.00   0.0  0
 C9A  Var_01    N5    C4   C3   N2      57.22  30.0  1
 C9A  Var_02    N5    C6   C7   N2     -57.72  30.0  1
 C9A  Var_03    C6    C7   N2   C3      58.45  30.0  1
 C9A  Var_04    C8    N5   C4   C3     164.36  30.0  1
 C9A  Var_05    C7    N2   C3   C4     -58.14  30.0  1
 C9A  Var_06    C9    C8   N5   C4     -62.38  30.0  2
 C9A  Var_07    C7    C6   N5   C4      56.77  30.0  1
 C9A  Var_08    C19   C18  N17  C16    111.37  30.0  3
 C9A  Var_09    C24   C19  C18  N17    146.55  30.0  2
 C9A  Var_10    O32   C31  C15  C13   -175.83  30.0  2
 C9A  Var_11    C26   S25  C22  C21     86.80  30.0  2
 C9A  Var_12    C41   C35  C34  O33     92.67  30.0  2
 C9A  Var_13    H1    C1   N2   C3    -176.97  30.0  3
 C9A  Var_14    C35   C34  O33  C31   -177.76  30.0  3
 C9A  Var_15    H26   C26  S25  C22     61.97  30.0  3

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
 C9A  plan-1  C18   0.020
 C9A  plan-1  C19   0.020
 C9A  plan-1  C20   0.020
 C9A  plan-1  C21   0.020
 C9A  plan-1  C22   0.020
 C9A  plan-1  C23   0.020
 C9A  plan-1  C24   0.020
 C9A  plan-1  S25   0.020
 C9A  plan-1  H20   0.020
 C9A  plan-1  H21   0.020
 C9A  plan-1  H23   0.020
 C9A  plan-1  H24   0.020
 C9A  plan-2  C34   0.020
 C9A  plan-2  C35   0.020
 C9A  plan-2  C36   0.020
 C9A  plan-2  C37   0.020
 C9A  plan-2  C38   0.020
 C9A  plan-2  CL39  0.020
 C9A  plan-2  C40   0.020
 C9A  plan-2  C41   0.020
 C9A  plan-2  H36   0.020
 C9A  plan-2  H37   0.020
 C9A  plan-2  H40   0.020
 C9A  plan-2  H41   0.020
 C9A  plan-3  N5    0.020
 C9A  plan-3  C8    0.020
 C9A  plan-3  C9    0.020
 C9A  plan-3  F10   0.020
 C9A  plan-3  C11   0.020
 C9A  plan-3  C12   0.020
 C9A  plan-3  C13   0.020
 C9A  plan-3  O14   0.020
 C9A  plan-3  C15   0.020
 C9A  plan-3  C16   0.020
 C9A  plan-3  N17   0.020
 C9A  plan-3  C18   0.020
 C9A  plan-3  C29   0.020
 C9A  plan-3  C30   0.020
 C9A  plan-3  C31   0.020
 C9A  plan-3  H11   0.020
 C9A  plan-3  H16   0.020
 C9A  plan-3  H30   0.020
 C9A  plan-4  C15   0.020
 C9A  plan-4  C31   0.020
 C9A  plan-4  O32   0.020
 C9A  plan-4  O33   0.020

