# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 01:15:14 2020
#   Inital geometry file: a 232 line input string
#   Ligand name: N,N-dibutyl-4-chloro-1-[2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-4-{[(7-iodonaphthalen-2-yl)sulfonyl]carbamoyl}phenyl]-5-methyl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)c5ccc6ccc(I)cc6c5
#
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
 398  398  N,N-dibutyl-4-chloro-1-[2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-4-{[(7-iodonaphthalen-2-yl)sulfonyl]carbamoyl}phenyl]-5-methyl-1H-pyrazole-3-carboxamide  ligand  94  53  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_398
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
 398  O53   O   O     0  -0.472   -3.5607   2.7330   2.2933
 398  C42   C   C     0   0.546   -2.7236   1.8985   1.9826
 398  N43   N   NT    0  -0.449   -2.4862   0.7768   2.6791
 398  C48   C   CH2   0  -0.315   -1.6564  -0.3166   2.2177
 398  C47   C   CR6   0   0.040   -2.3797  -1.6420   2.2558
 398  C49   C   CR16  0  -0.270   -1.7325  -2.7620   1.7401
 398  C50   C   CR16  0  -0.255   -2.3515  -3.9997   1.7311
 398  C51   C   CR16  0  -0.253   -3.6385  -4.1262   2.2407
 398  C52   C   CR16  0  -0.292   -4.2778  -3.0183   2.7703
 398  C46   C   CR6   0   0.091   -3.6575  -1.7702   2.7961
 398  C45   C   CH2   0  -0.498   -4.3348  -0.5883   3.4350
 398  C44   C   CH2   0  -0.346   -3.3056   0.4553   3.8337
 398  C1    C   CR6   0  -0.090   -1.8675   2.1794   0.7798
 398  C6    C   CR6   0   0.336   -2.4726   2.3011  -0.4692
 398  N7    N   NR5   0  -0.451   -3.8284   1.9387  -0.5971
 398  N11   N   N     0  -0.265   -4.1969   0.7225  -0.1958
 398  C10   C   CR5   0   0.225   -5.5025   0.6826  -0.3383
 398  C12   C   C     0   0.544   -6.3178  -0.4970   0.0664
 398  O22   O   O     0  -0.496   -7.2052  -0.3336   0.8960
 398  N13   N   NT    0  -0.438   -6.0292  -1.6764  -0.4999
 398  C18   C   CH2   0  -0.308   -5.1215  -1.8447  -1.6272
 398  C19   C   CH2   0  -0.413   -3.7520  -2.3773  -1.2371
 398  C20   C   CH2   0  -0.424   -2.8223  -2.4790  -2.4395
 398  C21   C   CH3   0  -0.658   -1.4439  -3.0067  -2.0670
 398  C14   C   CH2   0  -0.307   -6.7545  -2.8614  -0.0692
 398  C15   C   CH2   0  -0.417   -8.0301  -3.0973  -0.8676
 398  C16   C   CH2   0  -0.425   -8.7418  -4.3781  -0.4498
 398  C17   C   CH3   0  -0.660  -10.0025  -4.6348  -1.2630
 398  C9    C   CR5   0  -0.365   -5.9733   1.9151  -0.8241
 398  CL23  CL  CL    0  -0.128   -7.5898   2.3391  -1.1751
 398  C8    C   CR5   0   0.483   -4.8683   2.7164  -0.9866
 398  C24   C   CH3   0  -0.735   -4.7445   4.1207  -1.4433
 398  C5    C   CR16  0  -0.258   -1.7571   2.7335  -1.5713
 398  C4    C   CR16  0  -0.284   -0.4155   3.0489  -1.4322
 398  C3    C   CR6   0  -0.018    0.2093   2.9171  -0.1966
 398  C2    C   CR16  0  -0.274   -0.5249   2.4905   0.9080
 398  C25   C   C     0   0.587    1.6422   3.2572   0.0126
 398  O26   O   O     0  -0.415    2.0882   3.5848   1.0889
 398  N27   N   NC1   0  -0.832    2.4366   3.1655  -1.1021
 398  S28   S   S     0   1.396    4.0550   3.6178  -1.1220
 398  O29   O   OS    0  -0.634    4.4690   3.3239  -2.4799
 398  O30   O   OS    0  -0.617    4.1679   4.9586  -0.5929
 398  C31   C   CR6   0  -0.211    4.8458   2.4889  -0.0174
 398  C36   C   CR16  0  -0.275    5.1228   1.2284  -0.4728
 398  C35   C   CR66  0   0.131    5.7672   0.3104   0.3820
 398  C37   C   CR16  0  -0.267    6.0622  -1.0041  -0.0521
 398  C38   C   CR6   0  -0.229    6.6933  -1.8663   0.7982
 398  I41   I   I     0   0.076    7.1327  -3.8214   0.1686
 398  C39   C   CR16  0  -0.218    7.0613  -1.4750   2.1037
 398  C40   C   CR16  0  -0.296    6.7815  -0.2081   2.5341
 398  C34   C   CR66  0   0.135    6.1282   0.7182   1.6906
 398  C33   C   CR16  0  -0.303    5.8300   2.0338   2.1119
 398  C32   C   CR16  0  -0.215    5.1953   2.9119   1.2801
 398  H481  H   HCH2  0   0.275   -1.3298  -0.1236   1.1970
 398  H482  H   HCH2  0   0.268   -0.7517  -0.3748   2.8324
 398  H441  H   HCH2  0   0.260   -2.6534   0.0637   4.6189
 398  H442  H   HCH2  0   0.272   -3.7760   1.3571   4.2141
 398  H49   H   HCR6  0   0.242   -0.7321  -2.6595   1.3346
 398  H50   H   HCR6  0   0.248   -1.8387  -4.8599   1.3205
 398  H51   H   HCR6  0   0.248   -4.1360  -5.0877   2.2361
 398  H52   H   HCR6  0   0.242   -5.2737  -3.1219   3.1862
 398  H451  H   HCH2  0   0.259   -5.0608  -0.1436   2.7490
 398  H452  H   HCH2  0   0.254   -4.8925  -0.9098   4.3173
 398  H2    H   HCR6  0   0.284   -0.0447   2.4081   1.8748
 398  H5    H   HCR6  0   0.295   -2.2334   2.8098  -2.5395
 398  H181  H   HCH2  0   0.247   -5.6027  -2.5271  -2.3342
 398  H182  H   HCH2  0   0.254   -5.0205  -0.8963  -2.1542
 398  H141  H   HCH2  0   0.246   -6.0827  -3.7158  -0.1742
 398  H142  H   HCH2  0   0.246   -6.9802  -2.7759   0.9932
 398  H191  H   HCH2  0   0.254   -3.3140  -1.7220  -0.4828
 398  H192  H   HCH2  0   0.218   -3.8522  -3.3597  -0.7681
 398  H201  H   HCH2  0   0.211   -3.2689  -3.1269  -3.2006
 398  H202  H   HCH2  0   0.211   -2.7222  -1.4923  -2.9029
 398  H211  H   HCH3  0   0.215   -0.9647  -2.3646  -1.3258
 398  H212  H   HCH3  0   0.216   -1.5087  -4.0072  -1.6357
 398  H213  H   HCH3  0   0.225   -0.7871  -3.0606  -2.9359
 398  H151  H   HCH2  0   0.225   -8.7021  -2.2437  -0.7422
 398  H152  H   HCH2  0   0.219   -7.7884  -3.1499  -1.9343
 398  H161  H   HCH2  0   0.216   -8.0573  -5.2254  -0.5555
 398  H162  H   HCH2  0   0.217   -8.9961  -4.3242   0.6130
 398  H171  H   HCH3  0   0.218  -10.7116  -3.8119  -1.1599
 398  H172  H   HCH3  0   0.218   -9.7720  -4.7393  -2.3248
 398  H173  H   HCH3  0   0.228  -10.5056  -5.5477  -0.9426
 398  H241  H   HCH3  0   0.272   -4.4013   4.1827  -2.4764
 398  H242  H   HCH3  0   0.270   -5.7129   4.6135  -1.3889
 398  H243  H   HCH3  0   0.270   -4.0454   4.6811  -0.8229
 398  H4    H   HCR6  0   0.283    0.1209   3.4052  -2.3015
 398  H27   H   HNC1  0   0.452    2.1059   2.7212  -1.9503
 398  H36   H   HCR6  0   0.295    4.8586   0.9154  -1.4752
 398  H32   H   HCR6  0   0.286    4.9740   3.9152   1.6127
 398  H37   H   HCR6  0   0.287    5.7766  -1.2991  -1.0535
 398  H39   H   HCR6  0   0.288    7.5627  -2.1688   2.7643
 398  H40   H   HCR6  0   0.276    7.0643   0.0927   3.5348
 398  H33   H   HCR6  0   0.275    6.1128   2.3444   3.1095

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
 398  O53  C42   double    1.222  0.020  1.222
 398  C42  N43   single    1.341  0.020  1.341
 398  C42  C1    single    1.503  0.020  1.503
 398  N43  C48   single    1.448  0.020  1.448
 398  N43  C44   single    1.452  0.020  1.452
 398  C48  C47   single    1.510  0.020  1.510
 398  C47  C49   aromatic  1.393  0.020  1.393
 398  C47  C46   aromatic  1.393  0.020  1.393
 398  C49  C50   aromatic  1.384  0.020  1.384
 398  C50  C51   aromatic  1.390  0.020  1.390
 398  C51  C52   aromatic  1.384  0.020  1.384
 398  C52  C46   aromatic  1.394  0.020  1.394
 398  C46  C45   single    1.505  0.020  1.505
 398  C45  C44   single    1.519  0.020  1.519
 398  C1   C6    aromatic  1.393  0.020  1.393
 398  C1   C2    aromatic  1.384  0.020  1.384
 398  C6   N7    single    1.409  0.020  1.409
 398  C6   C5    aromatic  1.383  0.020  1.383
 398  N7   N11   aromatic  1.333  0.020  1.333
 398  N7   C8    aromatic  1.356  0.020  1.356
 398  N11  C10   aromatic  1.314  0.020  1.314
 398  C10  C12   single    1.490  0.020  1.490
 398  C10  C9    aromatic  1.406  0.020  1.406
 398  C12  O22   double    1.226  0.020  1.226
 398  C12  N13   single    1.340  0.020  1.340
 398  N13  C18   single    1.457  0.020  1.457
 398  N13  C14   single    1.455  0.020  1.455
 398  C18  C19   single    1.520  0.020  1.520
 398  C19  C20   single    1.523  0.020  1.523
 398  C20  C21   single    1.522  0.020  1.522
 398  C14  C15   single    1.523  0.020  1.523
 398  C15  C16   single    1.524  0.020  1.524
 398  C16  C17   single    1.522  0.020  1.522
 398  C9   CL23  single    1.708  0.020  1.708
 398  C9   C8    aromatic  1.375  0.020  1.375
 398  C8   C24   single    1.482  0.020  1.482
 398  C5   C4    aromatic  1.385  0.020  1.385
 398  C4   C3    aromatic  1.391  0.020  1.391
 398  C3   C2    aromatic  1.393  0.020  1.393
 398  C3   C25   single    1.488  0.020  1.488
 398  C25  O26   double    1.210  0.020  1.210
 398  C25  N27   single    1.372  0.020  1.372
 398  N27  S28   single    1.681  0.020  1.681
 398  S28  O29   double    1.450  0.020  1.450
 398  S28  O30   double    1.446  0.020  1.446
 398  S28  C31   single    1.766  0.020  1.766
 398  C31  C36   aromatic  1.369  0.020  1.369
 398  C31  C32   aromatic  1.409  0.020  1.409
 398  C36  C35   aromatic  1.410  0.020  1.410
 398  C35  C37   aromatic  1.415  0.020  1.415
 398  C35  C34   aromatic  1.417  0.020  1.417
 398  C37  C38   aromatic  1.366  0.020  1.366
 398  C38  I41   single    2.100  0.020  2.100
 398  C38  C39   aromatic  1.412  0.020  1.412
 398  C39  C40   aromatic  1.367  0.020  1.367
 398  C40  C34   aromatic  1.413  0.020  1.413
 398  C34  C33   aromatic  1.413  0.020  1.413
 398  C33  C32   aromatic  1.366  0.020  1.366
 398  C48  H481  single    0.970  0.020  1.090
 398  C48  H482  single    0.970  0.020  1.090
 398  C44  H441  single    0.970  0.020  1.090
 398  C44  H442  single    0.970  0.020  1.090
 398  C49  H49   single    0.930  0.020  1.080
 398  C50  H50   single    0.930  0.020  1.080
 398  C51  H51   single    0.930  0.020  1.080
 398  C52  H52   single    0.930  0.020  1.080
 398  C45  H451  single    0.970  0.020  1.090
 398  C45  H452  single    0.970  0.020  1.090
 398  C2   H2    single    0.930  0.020  1.080
 398  C5   H5    single    0.930  0.020  1.080
 398  C18  H181  single    0.970  0.020  1.090
 398  C18  H182  single    0.970  0.020  1.090
 398  C14  H141  single    0.970  0.020  1.090
 398  C14  H142  single    0.970  0.020  1.090
 398  C19  H191  single    0.970  0.020  1.090
 398  C19  H192  single    0.970  0.020  1.090
 398  C20  H201  single    0.970  0.020  1.090
 398  C20  H202  single    0.970  0.020  1.090
 398  C21  H211  single    0.970  0.020  1.090
 398  C21  H212  single    0.970  0.020  1.090
 398  C21  H213  single    0.970  0.020  1.090
 398  C15  H151  single    0.970  0.020  1.090
 398  C15  H152  single    0.970  0.020  1.090
 398  C16  H161  single    0.970  0.020  1.090
 398  C16  H162  single    0.970  0.020  1.090
 398  C17  H171  single    0.970  0.020  1.090
 398  C17  H172  single    0.970  0.020  1.090
 398  C17  H173  single    0.970  0.020  1.090
 398  C24  H241  single    0.970  0.020  1.090
 398  C24  H242  single    0.970  0.020  1.090
 398  C24  H243  single    0.970  0.020  1.090
 398  C4   H4    single    0.930  0.020  1.080
 398  N27  H27   single    0.860  0.020  1.020
 398  C36  H36   single    0.930  0.020  1.080
 398  C32  H32   single    0.930  0.020  1.080
 398  C37  H37   single    0.930  0.020  1.080
 398  C39  H39   single    0.930  0.020  1.080
 398  C40  H40   single    0.930  0.020  1.080
 398  C33  H33   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
 398  C1    C42  N43   118.10  3.000
 398  C1    C42  O53   117.78  3.000
 398  N43   C42  O53   124.07  3.000
 398  C44   N43  C48   114.18  3.000
 398  C44   N43  C42   119.88  3.000
 398  C48   N43  C42   124.57  3.000
 398  H482  C48  H481  106.73  3.000
 398  H482  C48  C47   109.56  3.000
 398  H481  C48  C47   108.83  3.000
 398  H482  C48  N43   109.55  3.000
 398  H481  C48  N43   109.67  3.000
 398  C47   C48  N43   112.34  3.000
 398  C46   C47  C49   119.72  3.000
 398  C46   C47  C48   121.99  3.000
 398  C49   C47  C48   118.28  3.000
 398  H49   C49  C50   119.66  3.000
 398  H49   C49  C47   119.42  3.000
 398  C50   C49  C47   120.92  3.000
 398  H50   C50  C51   120.35  3.000
 398  H50   C50  C49   120.09  3.000
 398  C51   C50  C49   119.55  3.000
 398  H51   C51  C52   120.01  3.000
 398  H51   C51  C50   120.32  3.000
 398  C52   C51  C50   119.67  3.000
 398  H52   C52  C46   119.16  3.000
 398  H52   C52  C51   119.63  3.000
 398  C46   C52  C51   121.20  3.000
 398  C45   C46  C52   120.72  3.000
 398  C45   C46  C47   120.35  3.000
 398  C52   C46  C47   118.91  3.000
 398  H452  C45  H451  106.71  3.000
 398  H452  C45  C44   109.64  3.000
 398  H451  C45  C44   109.58  3.000
 398  H452  C45  C46   109.98  3.000
 398  H451  C45  C46   110.61  3.000
 398  C44   C45  C46   110.25  3.000
 398  H442  C44  H441  107.72  3.000
 398  H442  C44  C45   111.65  3.000
 398  H441  C44  C45   110.28  3.000
 398  H442  C44  N43   109.82  3.000
 398  H441  C44  N43   108.29  3.000
 398  C45   C44  N43   109.01  3.000
 398  C2    C1   C6    118.99  3.000
 398  C2    C1   C42   121.36  3.000
 398  C6    C1   C42   119.10  3.000
 398  C5    C6   N7    120.38  3.000
 398  C5    C6   C1    121.13  3.000
 398  N7    C6   C1    118.47  3.000
 398  C8    N7   N11   113.45  3.000
 398  C8    N7   C6    128.06  3.000
 398  N11   N7   C6    118.25  3.000
 398  C10   N11  N7    105.65  3.000
 398  C9    C10  C12   127.20  3.000
 398  C9    C10  N11   110.10  3.000
 398  C12   C10  N11   122.56  3.000
 398  N13   C12  O22   124.02  3.000
 398  N13   C12  C10   117.66  3.000
 398  O22   C12  C10   118.32  3.000
 398  C14   N13  C18   116.47  3.000
 398  C14   N13  C12   118.98  3.000
 398  C18   N13  C12   124.26  3.000
 398  H182  C18  H181  105.73  3.000
 398  H182  C18  C19   110.21  3.000
 398  H181  C18  C19   110.09  3.000
 398  H182  C18  N13   109.35  3.000
 398  H181  C18  N13   107.34  3.000
 398  C19   C18  N13   113.78  3.000
 398  H192  C19  H191  106.26  3.000
 398  H192  C19  C20   109.55  3.000
 398  H191  C19  C20   109.92  3.000
 398  H192  C19  C18   110.02  3.000
 398  H191  C19  C18   109.19  3.000
 398  C20   C19  C18   111.76  3.000
 398  H202  C20  H201  106.05  3.000
 398  H202  C20  C21   109.47  3.000
 398  H201  C20  C21   109.53  3.000
 398  H202  C20  C19   109.25  3.000
 398  H201  C20  C19   109.83  3.000
 398  C21   C20  C19   112.50  3.000
 398  H213  C21  H212  107.78  3.000
 398  H213  C21  H211  107.80  3.000
 398  H212  C21  H211  107.28  3.000
 398  H213  C21  C20   111.56  3.000
 398  H212  C21  C20   111.15  3.000
 398  H211  C21  C20   111.09  3.000
 398  H142  C14  H141  106.42  3.000
 398  H142  C14  C15   110.48  3.000
 398  H141  C14  C15   110.10  3.000
 398  H142  C14  N13   109.16  3.000
 398  H141  C14  N13   107.58  3.000
 398  C15   C14  N13   112.86  3.000
 398  H152  C15  H151  106.55  3.000
 398  H152  C15  C16   109.26  3.000
 398  H151  C15  C16   109.73  3.000
 398  H152  C15  C14   109.46  3.000
 398  H151  C15  C14   109.49  3.000
 398  C16   C15  C14   112.19  3.000
 398  H162  C16  H161  106.10  3.000
 398  H162  C16  C17   109.56  3.000
 398  H161  C16  C17   109.63  3.000
 398  H162  C16  C15   109.48  3.000
 398  H161  C16  C15   109.40  3.000
 398  C17   C16  C15   112.47  3.000
 398  H173  C17  H172  107.65  3.000
 398  H173  C17  H171  107.68  3.000
 398  H172  C17  H171  107.54  3.000
 398  H173  C17  C16   111.49  3.000
 398  H172  C17  C16   111.16  3.000
 398  H171  C17  C16   111.14  3.000
 398  C8    C9   CL23  126.29  3.000
 398  C8    C9   C10   106.42  3.000
 398  CL23  C9   C10   127.28  3.000
 398  C24   C8   C9    131.00  3.000
 398  C24   C8   N7    124.62  3.000
 398  C9    C8   N7    104.37  3.000
 398  H243  C24  H242  108.04  3.000
 398  H243  C24  H241  107.95  3.000
 398  H242  C24  H241  107.56  3.000
 398  H243  C24  C8    111.44  3.000
 398  H242  C24  C8    109.85  3.000
 398  H241  C24  C8    111.85  3.000
 398  H5    C5   C4    120.02  3.000
 398  H5    C5   C6    120.49  3.000
 398  C4    C5   C6    119.48  3.000
 398  H4    C4   C3    121.49  3.000
 398  H4    C4   C5    118.33  3.000
 398  C3    C4   C5    120.18  3.000
 398  C25   C3   C2    117.79  3.000
 398  C25   C3   C4    122.41  3.000
 398  C2    C3   C4    119.77  3.000
 398  H2    C2   C3    119.83  3.000
 398  H2    C2   C1    119.73  3.000
 398  C3    C2   C1    120.44  3.000
 398  N27   C25  O26   121.83  3.000
 398  N27   C25  C3    115.36  3.000
 398  O26   C25  C3    122.81  3.000
 398  H27   N27  S28   114.99  3.000
 398  H27   N27  C25   121.38  3.000
 398  S28   N27  C25   123.32  3.000
 398  C31   S28  O30   109.20  3.000
 398  C31   S28  O29   109.17  3.000
 398  O30   S28  O29   120.56  3.000
 398  C31   S28  N27   104.58  3.000
 398  O30   S28  N27   108.69  3.000
 398  O29   S28  N27   103.39  3.000
 398  C32   C31  C36   122.19  3.000
 398  C32   C31  S28   119.68  3.000
 398  C36   C31  S28   118.11  3.000
 398  H36   C36  C35   118.97  3.000
 398  H36   C36  C31   121.66  3.000
 398  C35   C36  C31   119.36  3.000
 398  C34   C35  C37   119.83  3.000
 398  C34   C35  C36   119.25  3.000
 398  C37   C35  C36   120.92  3.000
 398  H37   C37  C38   121.74  3.000
 398  H37   C37  C35   118.81  3.000
 398  C38   C37  C35   119.45  3.000
 398  C39   C38  I41   118.73  3.000
 398  C39   C38  C37   121.42  3.000
 398  I41   C38  C37   119.85  3.000
 398  H39   C39  C40   119.81  3.000
 398  H39   C39  C38   120.53  3.000
 398  C40   C39  C38   119.65  3.000
 398  H40   C40  C34   119.37  3.000
 398  H40   C40  C39   119.68  3.000
 398  C34   C40  C39   120.95  3.000
 398  C33   C34  C40   122.00  3.000
 398  C33   C34  C35   119.30  3.000
 398  C40   C34  C35   118.70  3.000
 398  H33   C33  C32   119.87  3.000
 398  H33   C33  C34   119.13  3.000
 398  C32   C33  C34   120.99  3.000
 398  H32   C32  C33   120.33  3.000
 398  H32   C32  C31   120.78  3.000
 398  C33   C32  C31   118.89  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
 398  CONST_01  C51   C50  C49  C47     0.00   0.0  0
 398  CONST_02  C51   C52  C46  C47     0.00   0.0  0
 398  CONST_03  C52   C46  C47  C49     0.00   0.0  0
 398  CONST_04  C52   C51  C50  C49     0.00   0.0  0
 398  CONST_05  C46   C47  C49  C50     0.00   0.0  0
 398  CONST_06  C46   C52  C51  C50     0.00   0.0  0
 398  CONST_09  C4    C5   C6   C1      0.00   0.0  0
 398  CONST_10  C4    C3   C2   C1      0.00   0.0  0
 398  CONST_11  C3    C2   C1   C6      0.00   0.0  0
 398  CONST_12  C10   N11  N7   C6    180.00   0.0  0
 398  CONST_13  C9    C8   N7   C6    180.00   0.0  0
 398  CONST_14  C3    C4   C5   C6      0.00   0.0  0
 398  CONST_15  C2    C1   C6   N7    180.00   0.0  0
 398  CONST_16  C4    C5   C6   N7    180.00   0.0  0
 398  CONST_17  C9    C10  N11  N7      0.00   0.0  0
 398  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 398  CONST_20  C9    C8   N7   N11     0.00   0.0  0
 398  CONST_21  C8    C9   C10  N11     0.00   0.0  0
 398  CONST_22  C8    N7   N11  C10     0.00   0.0  0
 398  CONST_24  C2    C1   C6   C5      0.00   0.0  0
 398  CONST_25  C2    C3   C4   C5      0.00   0.0  0
 398  CONST_26  C37   C35  C36  C31   180.00   0.0  0
 398  CONST_27  C34   C35  C36  C31     0.00   0.0  0
 398  CONST_28  C34   C33  C32  C31     0.00   0.0  0
 398  CONST_29  C33   C32  C31  C36     0.00   0.0  0
 398  CONST_30  C38   C37  C35  C36   180.00   0.0  0
 398  CONST_31  C40   C34  C35  C36   180.00   0.0  0
 398  CONST_32  C33   C34  C35  C36     0.00   0.0  0
 398  CONST_33  C32   C31  C36  C35     0.00   0.0  0
 398  CONST_34  C39   C38  C37  C35     0.00   0.0  0
 398  CONST_35  C39   C40  C34  C35     0.00   0.0  0
 398  CONST_36  C32   C33  C34  C35     0.00   0.0  0
 398  CONST_37  C40   C34  C35  C37     0.00   0.0  0
 398  CONST_38  C33   C34  C35  C37   180.00   0.0  0
 398  CONST_39  C40   C39  C38  C37     0.00   0.0  0
 398  CONST_40  C34   C35  C37  C38     0.00   0.0  0
 398  CONST_41  C34   C40  C39  C38     0.00   0.0  0
 398  CONST_42  C33   C34  C40  C39   180.00   0.0  0
 398  CONST_43  C32   C33  C34  C40   180.00   0.0  0
 398  CONST_44  N7    C6   C1   C42     0.00   0.0  0
 398  CONST_45  C5    C6   C1   C42   180.00   0.0  0
 398  CONST_46  C3    C2   C1   C42   180.00   0.0  0
 398  CONST_47  C25   C3   C2   C1    180.00   0.0  0
 398  CONST_48  C24   C8   N7   C6      0.00   0.0  0
 398  CONST_49  C12   C10  N11  N7    180.00   0.0  0
 398  CONST_50  CL23  C9   C8   N7    180.00   0.0  0
 398  CONST_51  C24   C8   N7   N11   180.00   0.0  0
 398  CONST_52  CL23  C9   C10  N11   180.00   0.0  0
 398  CONST_53  C24   C8   C9   C10   180.00   0.0  0
 398  CONST_54  C8    C9   C10  C12   180.00   0.0  0
 398  CONST_55  C25   C3   C4   C5    180.00   0.0  0
 398  CONST_56  C35   C36  C31  S28   180.00   0.0  0
 398  CONST_57  C33   C32  C31  S28   180.00   0.0  0
 398  CONST_58  I41   C38  C37  C35   180.00   0.0  0
 398  CONST_59  C40   C39  C38  I41   180.00   0.0  0
 398  CONST_60  C1    C42  N43  C48     0.00   0.0  0
 398  CONST_61  C1    C42  N43  C44   180.00   0.0  0
 398  CONST_62  H49   C49  C47  C48     0.00   0.0  0
 398  CONST_63  H50   C50  C49  C47   180.00   0.0  0
 398  CONST_64  H52   C52  C46  C47   180.00   0.0  0
 398  CONST_65  H51   C51  C50  C49   180.00   0.0  0
 398  CONST_66  H5    C5   C6   C1    180.00   0.0  0
 398  CONST_67  H2    C2   C1   C6    180.00   0.0  0
 398  CONST_68  H4    C4   C5   C6    180.00   0.0  0
 398  CONST_69  H33   C33  C32  C31   180.00   0.0  0
 398  CONST_70  H32   C32  C31  C36   180.00   0.0  0
 398  CONST_71  H37   C37  C35  C36     0.00   0.0  0
 398  CONST_72  H40   C40  C34  C35   180.00   0.0  0
 398  CONST_73  H36   C36  C35  C37     0.00   0.0  0
 398  CONST_74  H39   C39  C38  C37   180.00   0.0  0
 398  CONST_75  C48   N43  C42  O53   180.00   0.0  0
 398  CONST_76  C44   N43  C42  O53     0.00   0.0  0
 398  CONST_77  C18   N13  C12  C10     0.00   0.0  0
 398  CONST_78  C14   N13  C12  C10   180.00   0.0  0
 398  CONST_79  S28   N27  C25  C3    180.00   0.0  0
 398  CONST_80  H27   N27  C25  C3      0.00   0.0  0
 398  CONST_81  C18   N13  C12  O22   180.00   0.0  0
 398  CONST_82  C14   N13  C12  O22     0.00   0.0  0
 398  CONST_83  S28   N27  C25  O26     0.00   0.0  0
 398  Var_01    C49   C47  C48  N43   175.05  30.0  1
 398  Var_02    C46   C45  C44  N43    53.27  30.0  1
 398  Var_03    C45   C44  N43  C48   -66.24  30.0  1
 398  Var_04    C44   N43  C48  C47    40.64  30.0  1
 398  Var_05    C44   C45  C46  C47   -20.63  30.0  1
 398  Var_06    C6    C1   C42  N43   120.08  30.0  2
 398  Var_07    O22   C12  C10  N11   121.40  30.0  2
 398  Var_08    O26   C25  C3   C4    154.33  30.0  2
 398  Var_09    C36   C31  S28  N27    78.67  30.0  2
 398  Var_10    H241  C24  C8   N7     78.83  30.0  2
 398  Var_11    C31   S28  N27  C25    64.79  30.0  3
 398  Var_12    C19   C18  N13  C12   102.76  30.0  3
 398  Var_13    C15   C14  N13  C12    89.24  30.0  3
 398  Var_14    C20   C19  C18  N13  -177.56  30.0  3
 398  Var_15    C16   C15  C14  N13   177.22  30.0  3
 398  Var_16    C21   C20  C19  C18   179.82  30.0  3
 398  Var_17    C17   C16  C15  C14  -178.84  30.0  3
 398  Var_18    H211  C21  C20  C19   -58.92  30.0  3
 398  Var_19    H171  C17  C16  C15   -59.12  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
 398  plan-1  C6    0.020
 398  plan-1  N7    0.020
 398  plan-1  N11   0.020
 398  plan-1  C10   0.020
 398  plan-1  C12   0.020
 398  plan-1  C9    0.020
 398  plan-1  CL23  0.020
 398  plan-1  C8    0.020
 398  plan-1  C24   0.020
 398  plan-2  C42   0.020
 398  plan-2  C1    0.020
 398  plan-2  C6    0.020
 398  plan-2  N7    0.020
 398  plan-2  C5    0.020
 398  plan-2  C4    0.020
 398  plan-2  C3    0.020
 398  plan-2  C2    0.020
 398  plan-2  C25   0.020
 398  plan-2  H2    0.020
 398  plan-2  H5    0.020
 398  plan-2  H4    0.020
 398  plan-3  C48   0.020
 398  plan-3  C47   0.020
 398  plan-3  C49   0.020
 398  plan-3  C50   0.020
 398  plan-3  C51   0.020
 398  plan-3  C52   0.020
 398  plan-3  C46   0.020
 398  plan-3  C45   0.020
 398  plan-3  H49   0.020
 398  plan-3  H50   0.020
 398  plan-3  H51   0.020
 398  plan-3  H52   0.020
 398  plan-4  S28   0.020
 398  plan-4  C31   0.020
 398  plan-4  C36   0.020
 398  plan-4  C35   0.020
 398  plan-4  C37   0.020
 398  plan-4  C38   0.020
 398  plan-4  I41   0.020
 398  plan-4  C39   0.020
 398  plan-4  C40   0.020
 398  plan-4  C34   0.020
 398  plan-4  C33   0.020
 398  plan-4  C32   0.020
 398  plan-4  H36   0.020
 398  plan-4  H32   0.020
 398  plan-4  H37   0.020
 398  plan-4  H39   0.020
 398  plan-4  H40   0.020
 398  plan-4  H33   0.020
 398  plan-5  O53   0.020
 398  plan-5  C42   0.020
 398  plan-5  N43   0.020
 398  plan-5  C48   0.020
 398  plan-5  C44   0.020
 398  plan-5  C1    0.020
 398  plan-6  C10   0.020
 398  plan-6  C12   0.020
 398  plan-6  O22   0.020
 398  plan-6  N13   0.020
 398  plan-6  C18   0.020
 398  plan-6  C14   0.020
 398  plan-7  C3    0.020
 398  plan-7  C25   0.020
 398  plan-7  O26   0.020
 398  plan-7  N27   0.020
 398  plan-7  S28   0.020
 398  plan-7  H27   0.020

