# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 14:18:56 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
#
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
 LIU  LIU  N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide  ligand  77  41  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LIU
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
 LIU  C1    C  CH2    0  -0.403   -0.6290  -1.1789   0.5282
 LIU  C2    C  CT     0  -0.107    0.0247  -2.5626   0.5198
 LIU  C3    C  CH2    0  -0.405   -0.4388  -3.2668  -0.7573
 LIU  C4    C  CH2    0  -0.315   -1.9490  -3.2940  -0.9061
 LIU  N5    N  NT     0  -0.503   -2.5295  -1.9566  -0.8327
 LIU  C6    C  CH2    0  -0.321   -2.1404  -1.2041   0.3482
 LIU  C7    C  CH3    0  -0.654   -0.3681  -3.3627   1.7630
 LIU  C8    C  CH3    0  -0.638    1.5429  -2.4072   0.4947
 LIU  C9    C  CR6    0   0.388   -3.7585  -1.7238  -1.3998
 LIU  C10   C  CR16   0  -0.336   -4.1467  -2.3643  -2.5965
 LIU  C11   C  CR16   0  -0.239   -5.3734  -2.1293  -3.1703
 LIU  C12   C  CR6    0  -0.066   -6.2871  -1.2355  -2.6039
 LIU  C13   C  CR16   0  -0.261   -5.9136  -0.5963  -1.4233
 LIU  C14   C  CR16   0  -0.352   -4.6892  -0.8329  -0.8305
 LIU  C15   C  C      0   0.576   -7.6043  -1.0844  -3.2401
 LIU  O16   O  O      0  -0.435   -8.0504  -1.8739  -4.0486
 LIU  N17   N  NC1    0  -0.846   -8.3509   0.0105  -2.8508
 LIU  S18   S  S      0   1.401   -9.9916   0.1486  -3.1686
 LIU  C19   C  CR6    0  -0.246  -10.6218  -1.3237  -2.4614
 LIU  C20   C  CR16   0  -0.268  -11.0917  -2.3381  -3.2535
 LIU  C21   C  CR6    0   0.193  -11.4861  -3.5454  -2.6822
 LIU  C22   C  CR6    0   0.420  -11.3510  -3.7900  -1.2800
 LIU  C23   C  CR16   0  -0.345  -10.9243  -2.6751  -0.5095
 LIU  C24   C  CR16   0  -0.193  -10.5684  -1.4850  -1.0725
 LIU  N25   N  NH1    0  -0.682  -11.5965  -4.9779  -0.7112
 LIU  C26   C  CT     0   0.068  -11.1115  -5.5102   0.5748
 LIU  C27   C  CH2    0  -0.574   -9.5893  -5.2824   0.6337
 LIU  S28   S  S2     0   0.052   -8.8371  -6.0767   2.0813
 LIU  C29   C  CR6    0  -0.101   -7.2656  -5.2788   2.1616
 LIU  C30   C  CR16   0  -0.254   -6.6753  -4.6261   1.0814
 LIU  C31   C  CR16   0  -0.232   -5.4280  -4.0328   1.2268
 LIU  C32   C  CR16   0  -0.278   -4.7503  -4.0985   2.4345
 LIU  C33   C  CR16   0  -0.239   -5.3320  -4.7637   3.5072
 LIU  C34   C  CR16   0  -0.266   -6.5831  -5.3454   3.3776
 LIU  N35   N  N      1   0.352  -11.9748  -4.5416  -3.5970
 LIU  O36   O  O      0  -0.413  -12.3839  -5.6002  -3.1524
 LIU  O37   O  O     -1  -0.380  -11.9740  -4.2971  -4.7811
 LIU  O38   O  OS     0  -0.645  -10.3961   1.2929  -2.3724
 LIU  O39   O  OS     0  -0.621  -10.2343   0.1431  -4.5949
 LIU  C40   C  CH3    0  -0.692  -11.4073  -7.0104   0.5121
 LIU  C41   C  CH3    0  -0.640  -11.8544  -4.9136   1.7702
 LIU  H11A  H  HCH2   0   0.229   -0.1966  -0.5773  -0.2778
 LIU  H12   H  HCH2   0   0.237   -0.4051  -0.6558   1.4621
 LIU  H31A  H  HCH2   0   0.236   -0.0745  -4.2975  -0.7794
 LIU  H32A  H  HCH2   0   0.229   -0.0086  -2.7576  -1.6255
 LIU  H41   H  HCH2   0   0.266   -2.1923  -3.7538  -1.8591
 LIU  H42   H  HCH2   0   0.222   -2.3956  -3.9350  -0.1323
 LIU  H61   H  HCH2   0   0.218   -2.6359  -1.5944   1.2496
 LIU  H62   H  HCH2   0   0.261   -2.4716  -0.1724   0.2367
 LIU  H71   H  HCH3   0   0.230    0.0118  -2.8816   2.6664
 LIU  H72   H  HCH3   0   0.223   -1.4477  -3.4640   1.8835
 LIU  H73   H  HCH3   0   0.229    0.0488  -4.3709   1.7227
 LIU  H81   H  HCH3   0   0.223    1.8681  -1.8443  -0.3830
 LIU  H82   H  HCH3   0   0.224    1.8985  -1.8780   1.3815
 LIU  H83   H  HCH3   0   0.224    2.0411  -3.3789   0.4677
 LIU  H10   H  HCR6   0   0.272   -3.4755  -3.0416  -3.1035
 LIU  H11   H  HCR6   0   0.262   -5.6233  -2.6406  -4.0905
 LIU  H13   H  HCR6   0   0.252   -6.5895   0.0718  -0.9040
 LIU  H14   H  HCR6   0   0.277   -4.4842  -0.3415   0.1088
 LIU  HN17  H  HNC1   0   0.445   -7.9623   0.7389  -2.2655
 LIU  H20   H  HCR6   0   0.317  -11.1501  -2.2119  -4.3243
 LIU  H23   H  HCR6   0   0.297  -10.8865  -2.7502   0.5638
 LIU  H24   H  HCR6   0   0.303  -10.2436  -0.6787  -0.4277
 LIU  HN25  H  HNH1   0   0.421  -11.9428  -5.6797  -1.3474
 LIU  H271  H  HCH2   0   0.293   -9.1396  -5.6760  -0.2795
 LIU  H272  H  HCH2   0   0.291   -9.3537  -4.2212   0.6969
 LIU  H30   H  HCR6   0   0.265   -7.1697  -4.5754   0.1209
 LIU  H31   H  HCR6   0   0.259   -4.9907  -3.5175   0.3815
 LIU  H32   H  HCR6   0   0.254   -3.7800  -3.6331   2.5472
 LIU  H33   H  HCR6   0   0.263   -4.8167  -4.8185   4.4573
 LIU  H34   H  HCR6   0   0.266   -7.0342  -5.8437   4.2271
 LIU  H401  H  HCH3   0   0.259  -11.1416  -7.4982   1.4489
 LIU  H402  H  HCH3   0   0.259  -12.4716  -7.1827   0.3463
 LIU  H403  H  HCH3   0   0.253  -10.8460  -7.4918  -0.2904
 LIU  H411  H  HCH3   0   0.245  -11.6379  -3.8604   1.9340
 LIU  H412  H  HCH3   0   0.244  -11.5783  -5.4402   2.6830
 LIU  H413  H  HCH3   0   0.250  -12.9298  -5.0216   1.6316

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
 LIU  C40  C26   single    1.530  0.020  1.530
 LIU  O36  N35   double    1.219  0.020  1.219
 LIU  C27  C26   single    1.540  0.020  1.540
 LIU  C27  S28   single    1.814  0.020  1.814
 LIU  C26  N25   single    1.474  0.020  1.474
 LIU  C26  C41   single    1.529  0.020  1.529
 LIU  O37  N35   single    1.209  0.020  1.209
 LIU  N25  C22   single    1.340  0.020  1.340
 LIU  N35  C21   single    1.438  0.020  1.438
 LIU  S28  C29   single    1.764  0.020  1.764
 LIU  C34  C33   aromatic  1.386  0.020  1.386
 LIU  C34  C29   aromatic  1.396  0.020  1.396
 LIU  C22  C21   aromatic  1.430  0.020  1.430
 LIU  C22  C23   aromatic  1.421  0.020  1.421
 LIU  C21  C20   aromatic  1.393  0.020  1.393
 LIU  C33  C32   aromatic  1.390  0.020  1.390
 LIU  C29  C30   aromatic  1.393  0.020  1.393
 LIU  C23  C24   aromatic  1.364  0.020  1.364
 LIU  C20  C19   aromatic  1.370  0.020  1.370
 LIU  C32  C31   aromatic  1.386  0.020  1.386
 LIU  C30  C31   aromatic  1.389  0.020  1.389
 LIU  C24  C19   aromatic  1.399  0.020  1.399
 LIU  C19  S18   single    1.751  0.020  1.751
 LIU  O39  S18   double    1.447  0.020  1.447
 LIU  S18  N17   single    1.677  0.020  1.677
 LIU  S18  O38   double    1.452  0.020  1.452
 LIU  O16  C15   double    1.215  0.020  1.215
 LIU  N17  C15   single    1.381  0.020  1.381
 LIU  C15  C12   single    1.471  0.020  1.471
 LIU  C7   C2    single    1.530  0.020  1.530
 LIU  C12  C11   aromatic  1.398  0.020  1.398
 LIU  C12  C13   aromatic  1.394  0.020  1.394
 LIU  C11  C10   aromatic  1.375  0.020  1.375
 LIU  C3   C4    single    1.518  0.020  1.518
 LIU  C3   C2    single    1.530  0.020  1.530
 LIU  C13  C14   aromatic  1.381  0.020  1.381
 LIU  C10  C9    aromatic  1.412  0.020  1.412
 LIU  C14  C9    aromatic  1.409  0.020  1.409
 LIU  C9   N5    single    1.373  0.020  1.373
 LIU  C4   N5    single    1.460  0.020  1.460
 LIU  C2   C1    single    1.530  0.020  1.530
 LIU  C2   C8    single    1.526  0.020  1.526
 LIU  N5   C6    single    1.453  0.020  1.453
 LIU  C1   C6    single    1.522  0.020  1.522
 LIU  C1   H11A  single    0.970  0.020  1.090
 LIU  C1   H12   single    0.970  0.020  1.090
 LIU  C3   H31A  single    0.970  0.020  1.090
 LIU  C3   H32A  single    0.970  0.020  1.090
 LIU  C4   H41   single    0.970  0.020  1.090
 LIU  C4   H42   single    0.970  0.020  1.090
 LIU  C6   H61   single    0.970  0.020  1.090
 LIU  C6   H62   single    0.970  0.020  1.090
 LIU  C7   H71   single    0.970  0.020  1.090
 LIU  C7   H72   single    0.970  0.020  1.090
 LIU  C7   H73   single    0.970  0.020  1.090
 LIU  C8   H81   single    0.970  0.020  1.090
 LIU  C8   H82   single    0.970  0.020  1.090
 LIU  C8   H83   single    0.970  0.020  1.090
 LIU  C10  H10   single    0.930  0.020  1.080
 LIU  C11  H11   single    0.930  0.020  1.080
 LIU  C13  H13   single    0.930  0.020  1.080
 LIU  C14  H14   single    0.930  0.020  1.080
 LIU  N17  HN17  single    0.860  0.020  1.020
 LIU  C20  H20   single    0.930  0.020  1.080
 LIU  C23  H23   single    0.930  0.020  1.080
 LIU  C24  H24   single    0.930  0.020  1.080
 LIU  N25  HN25  single    0.860  0.020  1.020
 LIU  C27  H271  single    0.970  0.020  1.090
 LIU  C27  H272  single    0.970  0.020  1.090
 LIU  C30  H30   single    0.930  0.020  1.080
 LIU  C31  H31   single    0.930  0.020  1.080
 LIU  C32  H32   single    0.930  0.020  1.080
 LIU  C33  H33   single    0.930  0.020  1.080
 LIU  C34  H34   single    0.930  0.020  1.080
 LIU  C40  H401  single    0.970  0.020  1.090
 LIU  C40  H402  single    0.970  0.020  1.090
 LIU  C40  H403  single    0.970  0.020  1.090
 LIU  C41  H411  single    0.970  0.020  1.090
 LIU  C41  H412  single    0.970  0.020  1.090
 LIU  C41  H413  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
 LIU  H12   C1   H11A  106.56  3.000
 LIU  H12   C1   C6    108.20  3.000
 LIU  H11A  C1   C6    108.31  3.000
 LIU  H12   C1   C2    110.47  3.000
 LIU  H11A  C1   C2    108.91  3.000
 LIU  C6    C1   C2    114.11  3.000
 LIU  C8    C2   C7    108.79  3.000
 LIU  C8    C2   C3    109.54  3.000
 LIU  C7    C2   C3    111.09  3.000
 LIU  C8    C2   C1    109.44  3.000
 LIU  C3    C2   C1    106.93  3.000
 LIU  C7    C2   C1    111.02  3.000
 LIU  H32A  C3   H31A  106.95  3.000
 LIU  H32A  C3   C4    108.76  3.000
 LIU  H31A  C3   C4    108.22  3.000
 LIU  H32A  C3   C2    109.20  3.000
 LIU  H31A  C3   C2    110.47  3.000
 LIU  C4    C3   C2    113.05  3.000
 LIU  H42   C4   H41   106.25  3.000
 LIU  H42   C4   N5    109.71  3.000
 LIU  H41   C4   N5    110.06  3.000
 LIU  H42   C4   C3    110.21  3.000
 LIU  H41   C4   C3    108.46  3.000
 LIU  N5    C4   C3    111.98  3.000
 LIU  C9    N5   C6    119.16  3.000
 LIU  C6    N5   C4    114.13  3.000
 LIU  C9    N5   C4    119.37  3.000
 LIU  H62   C6   H61   106.43  3.000
 LIU  H62   C6   N5    109.02  3.000
 LIU  H61   C6   N5    111.19  3.000
 LIU  H62   C6   C1    107.35  3.000
 LIU  H61   C6   C1    110.86  3.000
 LIU  N5    C6   C1    111.75  3.000
 LIU  H73   C7   H72   107.23  3.000
 LIU  H73   C7   H71   107.73  3.000
 LIU  H72   C7   H71   107.09  3.000
 LIU  H73   C7   C2    110.79  3.000
 LIU  H72   C7   C2    113.11  3.000
 LIU  H71   C7   C2    110.65  3.000
 LIU  H83   C8   H82   107.61  3.000
 LIU  H83   C8   H81   107.63  3.000
 LIU  H82   C8   H81   107.81  3.000
 LIU  H83   C8   C2    111.31  3.000
 LIU  H82   C8   C2    111.09  3.000
 LIU  H81   C8   C2    111.21  3.000
 LIU  C14   C9   C10   116.60  3.000
 LIU  C14   C9   N5    122.12  3.000
 LIU  C10   C9   N5    121.28  3.000
 LIU  H10   C10  C11   117.77  3.000
 LIU  H10   C10  C9    120.77  3.000
 LIU  C11   C10  C9    121.45  3.000
 LIU  H11   C11  C12   119.72  3.000
 LIU  H11   C11  C10   118.71  3.000
 LIU  C12   C11  C10   121.57  3.000
 LIU  C15   C12  C13   124.02  3.000
 LIU  C13   C12  C11   117.47  3.000
 LIU  C15   C12  C11   118.41  3.000
 LIU  H13   C13  C14   116.95  3.000
 LIU  H13   C13  C12   121.46  3.000
 LIU  C14   C13  C12   121.52  3.000
 LIU  H14   C14  C13   117.64  3.000
 LIU  H14   C14  C9    120.93  3.000
 LIU  C13   C14  C9    121.39  3.000
 LIU  N17   C15  O16   120.28  3.000
 LIU  N17   C15  C12   116.34  3.000
 LIU  O16   C15  C12   123.37  3.000
 LIU  HN17  N17  S18   115.22  3.000
 LIU  HN17  N17  C15   121.73  3.000
 LIU  S18   N17  C15   122.74  3.000
 LIU  O39   S18  O38   119.80  3.000
 LIU  O38   S18  C19   109.94  3.000
 LIU  O39   S18  C19   109.55  3.000
 LIU  O38   S18  N17   103.51  3.000
 LIU  O39   S18  N17   110.53  3.000
 LIU  C19   S18  N17   101.91  3.000
 LIU  C24   C19  C20   120.11  3.000
 LIU  C24   C19  S18   118.96  3.000
 LIU  C20   C19  S18   120.83  3.000
 LIU  H20   C20  C21   119.52  3.000
 LIU  H20   C20  C19   120.36  3.000
 LIU  C21   C20  C19   120.12  3.000
 LIU  N35   C21  C22   122.51  3.000
 LIU  C22   C21  C20   121.59  3.000
 LIU  N35   C21  C20   115.84  3.000
 LIU  N25   C22  C23   121.37  3.000
 LIU  C23   C22  C21   115.22  3.000
 LIU  N25   C22  C21   123.42  3.000
 LIU  H23   C23  C24   117.60  3.000
 LIU  H23   C23  C22   119.77  3.000
 LIU  C24   C23  C22   122.63  3.000
 LIU  H24   C24  C23   118.85  3.000
 LIU  H24   C24  C19   121.13  3.000
 LIU  C23   C24  C19   120.02  3.000
 LIU  HN25  N25  C26   114.33  3.000
 LIU  HN25  N25  C22   114.34  3.000
 LIU  C26   N25  C22   129.08  3.000
 LIU  C41   C26  C40   108.70  3.000
 LIU  C41   C26  C27   113.12  3.000
 LIU  C40   C26  C27   109.73  3.000
 LIU  C41   C26  N25   112.42  3.000
 LIU  C27   C26  N25   107.77  3.000
 LIU  C40   C26  N25   104.76  3.000
 LIU  H272  C27  H271  108.11  3.000
 LIU  H272  C27  S28   106.90  3.000
 LIU  H271  C27  S28   109.81  3.000
 LIU  H272  C27  C26   111.11  3.000
 LIU  H271  C27  C26   108.78  3.000
 LIU  S28   C27  C26   112.05  3.000
 LIU  C29   S28  C27   101.98  3.000
 LIU  C34   C29  C30   119.37  3.000
 LIU  C30   C29  S28   123.64  3.000
 LIU  C34   C29  S28   116.97  3.000
 LIU  H30   C30  C31   118.91  3.000
 LIU  H30   C30  C29   121.12  3.000
 LIU  C31   C30  C29   119.96  3.000
 LIU  H31   C31  C32   120.36  3.000
 LIU  H31   C31  C30   118.98  3.000
 LIU  C32   C31  C30   120.66  3.000
 LIU  H32   C32  C33   120.05  3.000
 LIU  H32   C32  C31   120.57  3.000
 LIU  C33   C32  C31   119.37  3.000
 LIU  H33   C33  C34   119.39  3.000
 LIU  H33   C33  C32   120.17  3.000
 LIU  C34   C33  C32   120.44  3.000
 LIU  H34   C34  C33   119.72  3.000
 LIU  H34   C34  C29   120.09  3.000
 LIU  C33   C34  C29   120.19  3.000
 LIU  O37   N35  O36   122.21  3.000
 LIU  O37   N35  C21   118.86  3.000
 LIU  O36   N35  C21   118.93  3.000
 LIU  H403  C40  H402  108.69  3.000
 LIU  H403  C40  H401  108.03  3.000
 LIU  H402  C40  H401  107.34  3.000
 LIU  H403  C40  C26   111.29  3.000
 LIU  H402  C40  C26   110.47  3.000
 LIU  H401  C40  C26   110.90  3.000
 LIU  H413  C41  H412  107.99  3.000
 LIU  H413  C41  H411  108.15  3.000
 LIU  H412  C41  H411  106.94  3.000
 LIU  H413  C41  C26   109.97  3.000
 LIU  H412  C41  C26   110.08  3.000
 LIU  H411  C41  C26   113.51  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
 LIU  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 LIU  CONST_02  C12   C13  C14  C9      0.00   0.0  0
 LIU  CONST_03  C13   C12  C11  C10     0.00   0.0  0
 LIU  CONST_04  C13   C14  C9   C10     0.00   0.0  0
 LIU  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 LIU  CONST_06  C14   C9   C10  C11     0.00   0.0  0
 LIU  CONST_07  C22   C21  C20  C19     0.00   0.0  0
 LIU  CONST_08  C22   C23  C24  C19     0.00   0.0  0
 LIU  CONST_09  C23   C22  C21  C20     0.00   0.0  0
 LIU  CONST_10  C23   C24  C19  C20     0.00   0.0  0
 LIU  CONST_11  C24   C23  C22  C21     0.00   0.0  0
 LIU  CONST_12  C24   C19  C20  C21     0.00   0.0  0
 LIU  CONST_13  C32   C33  C34  C29     0.00   0.0  0
 LIU  CONST_14  C32   C31  C30  C29     0.00   0.0  0
 LIU  CONST_15  C33   C34  C29  C30     0.00   0.0  0
 LIU  CONST_16  C33   C32  C31  C30     0.00   0.0  0
 LIU  CONST_17  C34   C33  C32  C31     0.00   0.0  0
 LIU  CONST_18  C34   C29  C30  C31     0.00   0.0  0
 LIU  CONST_19  C11   C10  C9   N5    180.00   0.0  0
 LIU  CONST_20  C13   C14  C9   N5    180.00   0.0  0
 LIU  CONST_21  C15   C12  C11  C10   180.00   0.0  0
 LIU  CONST_22  C15   C12  C13  C14   180.00   0.0  0
 LIU  CONST_23  C21   C20  C19  S18   180.00   0.0  0
 LIU  CONST_24  C23   C24  C19  S18   180.00   0.0  0
 LIU  CONST_25  N35   C21  C20  C19   180.00   0.0  0
 LIU  CONST_26  N25   C22  C21  C20   180.00   0.0  0
 LIU  CONST_27  N35   C21  C22  C23   180.00   0.0  0
 LIU  CONST_28  N25   C22  C23  C24   180.00   0.0  0
 LIU  CONST_29  C33   C34  C29  S28   180.00   0.0  0
 LIU  CONST_30  C31   C30  C29  S28   180.00   0.0  0
 LIU  CONST_31  H10   C10  C9   N5      0.00   0.0  0
 LIU  CONST_32  H14   C14  C9   N5      0.00   0.0  0
 LIU  CONST_33  H11   C11  C10  C9    180.00   0.0  0
 LIU  CONST_34  H13   C13  C14  C9    180.00   0.0  0
 LIU  CONST_35  H23   C23  C24  C19   180.00   0.0  0
 LIU  CONST_36  H24   C24  C19  C20   180.00   0.0  0
 LIU  CONST_37  H20   C20  C21  C22   180.00   0.0  0
 LIU  CONST_38  H33   C33  C34  C29   180.00   0.0  0
 LIU  CONST_39  H31   C31  C30  C29   180.00   0.0  0
 LIU  CONST_40  H34   C34  C29  C30   180.00   0.0  0
 LIU  CONST_41  H32   C32  C31  C30   180.00   0.0  0
 LIU  CONST_42  H30   C30  C31  C32   180.00   0.0  0
 LIU  CONST_43  O36   N35  C21  C20   180.00   0.0  0
 LIU  CONST_44  O37   N35  C21  C20     0.00   0.0  0
 LIU  CONST_46  O36   N35  C21  C22     0.00   0.0  0
 LIU  CONST_47  O37   N35  C21  C22   180.00   0.0  0
 LIU  CONST_49  HN25  N25  C22  C21     0.00   0.0  0
 LIU  CONST_51  HN17  N17  C15  C12     0.00   0.0  0
 LIU  CONST_52  S18   N17  C15  O16     0.00   0.0  0
 LIU  Var_01    C4    C3   C2   C1    -53.60  30.0  1
 LIU  Var_02    C9    N5   C6   C1   -158.36  30.0  1
 LIU  Var_03    N5    C4   C3   C2     54.98  30.0  1
 LIU  Var_04    N5    C6   C1   C2    -53.06  30.0  1
 LIU  Var_05    C6    C1   C2   C3     52.96  30.0  1
 LIU  Var_06    C10   C9   N5   C4    -35.88  30.0  1
 LIU  Var_07    O16   C15  C12  C11    15.80  30.0  2
 LIU  Var_08    C20   C19  S18  N17  -109.35  30.0  1
 LIU  Var_09    C34   C29  S28  C27   161.00  30.0  2
 LIU  Var_10    H71   C7   C2   C1    -64.15  30.0  3
 LIU  Var_11    H81   C8   C2   C1    -58.84  30.0  3
 LIU  Var_12    C19   S18  N17  C15    55.20  30.0  1
 LIU  Var_13    C40   C26  N25  C22  -165.46  30.0  1
 LIU  Var_14    H271  C27  S28  C29    75.13  30.0  2
 LIU  Var_15    S28   C27  C26  N25  -173.00  30.0  1
 LIU  Var_16    H401  C40  C26  N25  -176.46  30.0  3
 LIU  Var_17    H411  C41  C26  N25   -68.91  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
 LIU  plan-1  N5    0.020
 LIU  plan-1  C9    0.020
 LIU  plan-1  C10   0.020
 LIU  plan-1  C11   0.020
 LIU  plan-1  C12   0.020
 LIU  plan-1  C13   0.020
 LIU  plan-1  C14   0.020
 LIU  plan-1  C15   0.020
 LIU  plan-1  H10   0.020
 LIU  plan-1  H11   0.020
 LIU  plan-1  H13   0.020
 LIU  plan-1  H14   0.020
 LIU  plan-2  S18   0.020
 LIU  plan-2  C19   0.020
 LIU  plan-2  C20   0.020
 LIU  plan-2  C21   0.020
 LIU  plan-2  C22   0.020
 LIU  plan-2  C23   0.020
 LIU  plan-2  C24   0.020
 LIU  plan-2  N25   0.020
 LIU  plan-2  N35   0.020
 LIU  plan-2  H20   0.020
 LIU  plan-2  H23   0.020
 LIU  plan-2  H24   0.020
 LIU  plan-3  S28   0.020
 LIU  plan-3  C29   0.020
 LIU  plan-3  C30   0.020
 LIU  plan-3  C31   0.020
 LIU  plan-3  C32   0.020
 LIU  plan-3  C33   0.020
 LIU  plan-3  C34   0.020
 LIU  plan-3  H30   0.020
 LIU  plan-3  H31   0.020
 LIU  plan-3  H32   0.020
 LIU  plan-3  H33   0.020
 LIU  plan-3  H34   0.020
 LIU  plan-4  C22   0.020
 LIU  plan-4  N25   0.020
 LIU  plan-4  C26   0.020
 LIU  plan-4  HN25  0.020
 LIU  plan-5  C21   0.020
 LIU  plan-5  N35   0.020
 LIU  plan-5  O36   0.020
 LIU  plan-5  O37   0.020
 LIU  plan-6  C12   0.020
 LIU  plan-6  C15   0.020
 LIU  plan-6  O16   0.020
 LIU  plan-6  N17   0.020
 LIU  plan-6  S18   0.020
 LIU  plan-6  HN17  0.020

