# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 04:44:34 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
#
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
 T52  T52  "N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide"
  ligand  82  43  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T52
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
 T52  C4   C  CR6   0   0.338  34.2583   0.4199  23.4115
 T52  C5   C  CH3   0  -0.453  35.8811   1.5707  22.1328
 T52  C6   C  CR16  0  -0.363  33.8567   1.5660  24.0742
 T52  C11  C  CR56  0   0.332  26.9289   2.3819  25.2113
 T52  C7   C  CR16  0  -0.256  32.8292   1.5209  25.0130
 T52  C8   C  CR6   0  -0.178  32.2143   0.3192  25.2725
 T52  C9   C  CR6   0   0.185  28.7799   0.8952  25.0330
 T52  C10  C  CR16  0  -0.343  27.7331   1.4308  25.7915
 T52  N1   N  NC1   0  -0.818  29.5747  -0.1494  25.5663
 T52  N2   N  NR5   0  -0.586  25.8407   3.0821  25.6818
 T52  C3   C  CR16  0  -0.358  32.6048  -0.8557  24.6252
 T52  N3   N  NR5   0  -0.588  26.1882   3.7397  23.6068
 T52  C1   C  CH3   0  -0.446  33.4357  -3.1208  23.2044
 T52  C2   C  CR6   0   0.343  33.6250  -0.8144  23.7015
 T52  O1   O  O2    0  -0.467  34.0901  -1.8797  23.0301
 T52  O2   O  O2    0  -0.452  35.2267   0.3672  22.4908
 T52  O3   O  OS    0  -0.660  31.1569  -0.9743  27.2840
 T52  O4   O  OS    0  -0.639  30.7902   1.5086  27.1068
 T52  O7   O  O2    0  -0.485  32.3150   4.7466  21.6790
 T52  C14  C  CH3   0  -0.535  26.0486   4.4304  22.3504
 T52  C15  C  CR56  0   0.363  27.1482   2.8028  23.8954
 T52  C16  C  CR16  0  -0.395  28.1713   2.2873  23.1315
 T52  C17  C  CR6   0   0.324  28.9988   1.3312  23.7238
 T52  S1   S  S     0   1.341  30.9304   0.2096  26.4681
 T52  C18  C  CR6   0   0.425  30.8074   1.4624  22.1965
 T52  C19  C  CR16  0  -0.496  31.3286   0.7706  21.1121
 T52  C26  C  CR6   0   0.423  32.1765   1.4506  20.2395
 T52  O8   O  O2    0  -0.484  32.6987   0.9203  19.1177
 T52  C27  C  CH2   0  -0.223  32.4935  -0.4451  18.7915
 T52  C28  C  CH2   0  -0.487  33.4452  -1.3737  19.5228
 T52  C29  C  CH2   0  -0.446  34.9090  -1.0384  19.2603
 T52  C30  C  CH2   0  -0.315  35.8207  -2.0556  19.9147
 T52  N4   N  NT3   1  -0.782  37.2520  -1.6914  19.7197
 T52  C20  C  CR16  0  -0.476  31.1109   2.7930  22.4481
 T52  C21  C  CR6   0   0.430  31.9621   3.4529  21.5635
 T52  C25  C  CR16  0  -0.475  32.4972   2.7852  20.4669
 T52  C22  C  CH2   0  -0.193  31.7450   5.5635  22.6909
 T52  C23  C  CH2   0  -0.477  32.4599   5.4526  24.0268
 T52  C24  C  CH3   0  -0.668  31.8355   6.3919  25.0497
 T52  C13  C  CR5   0   0.655  25.3716   3.9281  24.7040
 T52  H5   H  HCH3  0   0.266  36.6225   1.3061  21.3831
 T52  H6   H  HCH3  0   0.237  35.1856   2.2956  21.7018
 T52  H7   H  HCH3  0   0.240  36.3892   2.0259  22.9863
 T52  H8   H  HCR6  0   0.291  34.3242   2.5184  23.8673
 T52  H9   H  HCR6  0   0.282  32.5320   2.4268  25.5218
 T52  H11  H  HCR6  0   0.286  27.5707   1.0860  26.8045
 T52  H14  H  HCH3  0   0.256  26.0219   3.1903  27.7609
 T52  H13  H  HCH3  0   0.269  24.4478   3.6504  27.1001
 T52  H12  H  HCH3  0   0.255  24.9080   1.9443  27.1682
 T52  H10  H  HNC1  0   0.419  29.0531  -0.9048  25.9995
 T52  H4   H  HCR6  0   0.303  32.1058  -1.7881  24.8516
 T52  H2   H  HCH3  0   0.264  33.9374  -3.8269  22.5481
 T52  H1   H  HCH3  0   0.238  33.5120  -3.4794  24.2343
 T52  H3   H  HCH3  0   0.233  32.3806  -3.0640  22.9245
 T52  H15  H  HCH3  0   0.270  25.2064   5.1126  22.4130
 T52  H16  H  HCH3  0   0.256  26.9481   5.0026  22.1237
 T52  H17  H  HCH3  0   0.256  25.8668   3.7235  21.5413
 T52  H18  H  HCR6  0   0.301  28.3269   2.6057  22.1091
 T52  H19  H  HCR6  0   0.279  31.0543  -0.2656  20.9722
 T52  H29  H  HCH2  0   0.257  32.6713  -0.5068  17.7167
 T52  H30  H  HCH2  0   0.246  31.4544  -0.7427  18.9596
 T52  H31  H  HCH2  0   0.246  33.2298  -2.3904  19.1814
 T52  H32  H  HCH2  0   0.258  33.2485  -1.3597  20.5965
 T52  H33  H  HCH2  0   0.258  35.1398  -0.0433  19.6466
 T52  H34  H  HCH2  0   0.247  35.0966  -1.0175  18.1827
 T52  H35  H  HCH2  0   0.289  35.6893  -3.0492  19.4906
 T52  H36  H  HCH2  0   0.296  35.6568  -2.1084  20.9878
 T52  H37  H  HNT3  0   0.476  37.8778  -2.3857  20.1288
 T52  H39  H  HNT3  0   0.468  37.4940  -1.6162  18.7312
 T52  H20  H  HCR6  0   0.297  30.7047   3.2874  23.3182
 T52  H28  H  HCR6  0   0.262  33.1426   3.3115  19.7747
 T52  H22  H  HCH2  0   0.252  31.8321   6.5848  22.3155
 T52  H21  H  HCH2  0   0.222  30.6749   5.3569  22.8024
 T52  H23  H  HCH2  0   0.241  32.4187   4.4264  24.3976
 T52  H24  H  HCH2  0   0.233  33.5166   5.6946  23.8895
 T52  H27  H  HCH3  0   0.237  32.3558   6.3328  26.0049
 T52  H25  H  HCH3  0   0.224  31.8772   7.4293  24.7136
 T52  H26  H  HCH3  0   0.225  30.7880   6.1433  25.2277
 T52  H38  H  HNT3  0   0.473  37.4763  -0.7949  20.1542
 T52  C12  C  CH3   0  -0.534  25.2767   2.9562  27.0009
 T52  O5   O  O     0  -0.487  24.4288   4.6913  24.7858
 T52  O6   O  O2    0  -0.502  30.0015   0.7339  23.0232

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
 T52  N4   C30  single    1.490  0.020  1.490
 T52  C30  C29  single    1.515  0.020  1.515
 T52  C29  C28  single    1.524  0.020  1.524
 T52  C28  C27  single    1.517  0.020  1.517
 T52  C27  O8   single    1.419  0.020  1.419
 T52  O8   C26  single    1.346  0.020  1.346
 T52  C26  C25  aromatic  1.391  0.020  1.391
 T52  C26  C19  aromatic  1.394  0.020  1.394
 T52  C25  C21  aromatic  1.391  0.020  1.391
 T52  C19  C18  aromatic  1.388  0.020  1.388
 T52  C21  O7   single    1.346  0.020  1.346
 T52  C21  C20  aromatic  1.394  0.020  1.394
 T52  O7   C22  single    1.420  0.020  1.420
 T52  C14  N3   single    1.440  0.020  1.440
 T52  C22  C23  single    1.519  0.020  1.519
 T52  C18  C20  aromatic  1.388  0.020  1.388
 T52  C18  O6   single    1.365  0.020  1.365
 T52  N3   C15  single    1.372  0.020  1.372
 T52  N3   C13  single    1.381  0.020  1.381
 T52  C16  C15  aromatic  1.377  0.020  1.377
 T52  C16  C17  aromatic  1.396  0.020  1.396
 T52  O5   C13  double    1.216  0.020  1.216
 T52  C15  C11  aromatic  1.399  0.020  1.399
 T52  C13  N2   single    1.375  0.020  1.375
 T52  C23  C24  single    1.523  0.020  1.523
 T52  O6   C17  single    1.361  0.020  1.361
 T52  C17  C9   aromatic  1.397  0.020  1.397
 T52  C11  N2   single    1.377  0.020  1.377
 T52  C11  C10  aromatic  1.374  0.020  1.374
 T52  N2   C12  single    1.440  0.020  1.440
 T52  O1   C1   single    1.414  0.020  1.414
 T52  O1   C2   single    1.342  0.020  1.342
 T52  C5   O2   single    1.416  0.020  1.416
 T52  C9   C10  aromatic  1.399  0.020  1.399
 T52  C9   N1   single    1.417  0.020  1.417
 T52  O2   C4   single    1.337  0.020  1.337
 T52  C2   C4   aromatic  1.417  0.020  1.417
 T52  C2   C3   aromatic  1.377  0.020  1.377
 T52  N1   S1   single    1.667  0.020  1.667
 T52  C4   C6   aromatic  1.383  0.020  1.383
 T52  C3   C8   aromatic  1.397  0.020  1.397
 T52  C6   C7   aromatic  1.393  0.020  1.393
 T52  C8   C7   aromatic  1.375  0.020  1.375
 T52  C8   S1   single    1.758  0.020  1.758
 T52  S1   O4   double    1.454  0.020  1.454
 T52  S1   O3   double    1.456  0.020  1.456
 T52  C5   H5   single    0.970  0.020  1.090
 T52  C5   H6   single    0.970  0.020  1.090
 T52  C5   H7   single    0.970  0.020  1.090
 T52  C6   H8   single    0.930  0.020  1.080
 T52  C7   H9   single    0.930  0.020  1.080
 T52  C10  H11  single    0.930  0.020  1.080
 T52  C12  H14  single    0.970  0.020  1.090
 T52  C12  H13  single    0.970  0.020  1.090
 T52  C12  H12  single    0.970  0.020  1.090
 T52  N1   H10  single    0.890  0.020  1.040
 T52  C3   H4   single    0.930  0.020  1.080
 T52  C1   H2   single    0.970  0.020  1.090
 T52  C1   H1   single    0.970  0.020  1.090
 T52  C1   H3   single    0.970  0.020  1.090
 T52  C14  H15  single    0.970  0.020  1.090
 T52  C14  H16  single    0.970  0.020  1.090
 T52  C14  H17  single    0.970  0.020  1.090
 T52  C16  H18  single    0.930  0.020  1.080
 T52  C19  H19  single    0.930  0.020  1.080
 T52  C27  H29  single    0.970  0.020  1.090
 T52  C27  H30  single    0.970  0.020  1.090
 T52  C28  H31  single    0.970  0.020  1.090
 T52  C28  H32  single    0.970  0.020  1.090
 T52  C29  H33  single    0.970  0.020  1.090
 T52  C29  H34  single    0.970  0.020  1.090
 T52  C30  H35  single    0.970  0.020  1.090
 T52  C30  H36  single    0.970  0.020  1.090
 T52  N4   H37  single    0.890  0.020  1.040
 T52  N4   H39  single    0.890  0.020  1.040
 T52  C20  H20  single    0.930  0.020  1.080
 T52  C25  H28  single    0.930  0.020  1.080
 T52  C22  H22  single    0.970  0.020  1.090
 T52  C22  H21  single    0.970  0.020  1.090
 T52  C23  H23  single    0.970  0.020  1.090
 T52  C23  H24  single    0.970  0.020  1.090
 T52  C24  H27  single    0.970  0.020  1.090
 T52  C24  H25  single    0.970  0.020  1.090
 T52  C24  H26  single    0.970  0.020  1.090
 T52  H38  N4   single    0.890  0.020  1.040

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
 T52  O2   C4   C2   115.47  3.000
 T52  C2   C4   C6   119.59  3.000
 T52  O2   C4   C6   124.94  3.000
 T52  H7   C5   H6   109.12  3.000
 T52  H7   C5   H5   108.85  3.000
 T52  H6   C5   H5   108.87  3.000
 T52  H7   C5   O2   111.81  3.000
 T52  H6   C5   O2   111.67  3.000
 T52  H5   C5   O2   106.42  3.000
 T52  H8   C6   C7   118.47  3.000
 T52  H8   C6   C4   120.84  3.000
 T52  C7   C6   C4   120.68  3.000
 T52  C15  C11  N2   107.00  3.000
 T52  N2   C11  C10  132.09  3.000
 T52  C15  C11  C10  120.91  3.000
 T52  H9   C7   C8   121.40  3.000
 T52  H9   C7   C6   119.55  3.000
 T52  C8   C7   C6   119.05  3.000
 T52  S1   C8   C3   117.83  3.000
 T52  S1   C8   C7   120.64  3.000
 T52  C3   C8   C7   121.51  3.000
 T52  C17  C9   N1   119.67  3.000
 T52  N1   C9   C10  119.86  3.000
 T52  C17  C9   C10  120.38  3.000
 T52  H11  C10  C9   119.85  3.000
 T52  H11  C10  C11  121.86  3.000
 T52  C9   C10  C11  118.29  3.000
 T52  H10  N1   S1   110.32  3.000
 T52  H10  N1   C9   114.90  3.000
 T52  S1   N1   C9   120.06  3.000
 T52  C13  N2   C12  124.85  3.000
 T52  C12  N2   C11  125.31  3.000
 T52  C13  N2   C11  109.84  3.000
 T52  H4   C3   C2   120.54  3.000
 T52  H4   C3   C8   119.94  3.000
 T52  C2   C3   C8   119.52  3.000
 T52  C13  N3   C15  109.87  3.000
 T52  C13  N3   C14  124.78  3.000
 T52  C15  N3   C14  125.35  3.000
 T52  H3   C1   H1   109.01  3.000
 T52  H3   C1   H2   108.95  3.000
 T52  H1   C1   H2   108.88  3.000
 T52  H3   C1   O1   111.69  3.000
 T52  H1   C1   O1   111.83  3.000
 T52  H2   C1   O1   106.39  3.000
 T52  O1   C2   C3   124.65  3.000
 T52  C3   C2   C4   119.63  3.000
 T52  O1   C2   C4   115.72  3.000
 T52  C2   O1   C1   118.33  3.000
 T52  C5   O2   C4   118.38  3.000
 T52  C22  O7   C21  120.59  3.000
 T52  H17  C14  H16  108.89  3.000
 T52  H17  C14  H15  108.73  3.000
 T52  H16  C14  H15  108.80  3.000
 T52  H17  C14  N3   110.66  3.000
 T52  H16  C14  N3   110.69  3.000
 T52  H15  C14  N3   109.04  3.000
 T52  C16  C15  N3   131.21  3.000
 T52  C16  C15  C11  121.72  3.000
 T52  N3   C15  C11  107.07  3.000
 T52  H18  C16  C17  121.14  3.000
 T52  H18  C16  C15  121.39  3.000
 T52  C17  C16  C15  117.47  3.000
 T52  C16  C17  O6   121.24  3.000
 T52  O6   C17  C9   117.43  3.000
 T52  C16  C17  C9   121.22  3.000
 T52  O4   S1   O3   119.69  3.000
 T52  O3   S1   N1   104.75  3.000
 T52  O4   S1   N1   110.58  3.000
 T52  O3   S1   C8   108.56  3.000
 T52  O4   S1   C8   108.26  3.000
 T52  N1   S1   C8   103.85  3.000
 T52  C20  C18  C19  122.51  3.000
 T52  C20  C18  O6   122.07  3.000
 T52  C19  C18  O6   115.40  3.000
 T52  H19  C19  C26  122.75  3.000
 T52  H19  C19  C18  118.93  3.000
 T52  C26  C19  C18  118.32  3.000
 T52  C25  C26  O8   115.13  3.000
 T52  C25  C26  C19  120.39  3.000
 T52  O8   C26  C19  124.43  3.000
 T52  C27  O8   C26  120.97  3.000
 T52  H30  C27  H29  106.91  3.000
 T52  H30  C27  C28  110.81  3.000
 T52  H29  C27  C28  109.75  3.000
 T52  H30  C27  O8   111.34  3.000
 T52  H29  C27  O8   104.91  3.000
 T52  C28  C27  O8   112.79  3.000
 T52  H32  C28  H31  106.46  3.000
 T52  H32  C28  C29  109.85  3.000
 T52  H31  C28  C29  109.86  3.000
 T52  H32  C28  C27  110.68  3.000
 T52  H31  C28  C27  107.15  3.000
 T52  C29  C28  C27  112.62  3.000
 T52  H34  C29  H33  107.14  3.000
 T52  H34  C29  C30  109.58  3.000
 T52  H33  C29  C30  109.39  3.000
 T52  H34  C29  C28  109.78  3.000
 T52  H33  C29  C28  110.02  3.000
 T52  C30  C29  C28  110.85  3.000
 T52  H36  C30  H35  108.80  3.000
 T52  H36  C30  N4   106.62  3.000
 T52  H35  C30  N4   106.75  3.000
 T52  H36  C30  C29  111.62  3.000
 T52  H35  C30  C29  111.85  3.000
 T52  N4   C30  C29  110.95  3.000
 T52  H38  N4   H39  107.18  3.000
 T52  H38  N4   H37  106.99  3.000
 T52  H39  N4   H37  107.04  3.000
 T52  H38  N4   C30  111.71  3.000
 T52  H39  N4   C30  111.88  3.000
 T52  H37  N4   C30  111.74  3.000
 T52  H20  C20  C21  121.62  3.000
 T52  H20  C20  C18  120.18  3.000
 T52  C21  C20  C18  118.19  3.000
 T52  C25  C21  C20  120.53  3.000
 T52  C20  C21  O7   124.11  3.000
 T52  C25  C21  O7   115.35  3.000
 T52  H28  C25  C21  119.99  3.000
 T52  H28  C25  C26  119.94  3.000
 T52  C21  C25  C26  120.05  3.000
 T52  H21  C22  H22  106.82  3.000
 T52  H21  C22  C23  110.88  3.000
 T52  H22  C22  C23  109.46  3.000
 T52  H21  C22  O7   110.86  3.000
 T52  H22  C22  O7   105.14  3.000
 T52  C23  C22  O7   113.31  3.000
 T52  H24  C23  H23  106.69  3.000
 T52  H24  C23  C24  110.14  3.000
 T52  H23  C23  C24  109.64  3.000
 T52  H24  C23  C22  109.17  3.000
 T52  H23  C23  C22  110.46  3.000
 T52  C24  C23  C22  110.65  3.000
 T52  H26  C24  H25  107.67  3.000
 T52  H26  C24  H27  107.65  3.000
 T52  H25  C24  H27  107.66  3.000
 T52  H26  C24  C23  111.26  3.000
 T52  H25  C24  C23  111.33  3.000
 T52  H27  C24  C23  111.09  3.000
 T52  O5   C13  N3   126.71  3.000
 T52  O5   C13  N2   127.07  3.000
 T52  N3   C13  N2   106.22  3.000
 T52  H12  C12  H13  108.74  3.000
 T52  H12  C12  H14  108.89  3.000
 T52  H13  C12  H14  108.72  3.000
 T52  H12  C12  N2   110.75  3.000
 T52  H13  C12  N2   109.07  3.000
 T52  H14  C12  N2   110.62  3.000
 T52  C18  O6   C17  120.82  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
 T52  CONST_01  C8   C3   C2   C4      0.00   0.0  0
 T52  CONST_02  C8   C7   C6   C4      0.00   0.0  0
 T52  CONST_03  C3   C2   C4   C6      0.00   0.0  0
 T52  CONST_04  C3   C8   C7   C6      0.00   0.0  0
 T52  CONST_05  C17  C16  C15  C11     0.00   0.0  0
 T52  CONST_06  C17  C9   C10  C11     0.00   0.0  0
 T52  CONST_07  C2   C4   C6   C7      0.00   0.0  0
 T52  CONST_08  C2   C3   C8   C7      0.00   0.0  0
 T52  CONST_09  C15  C16  C17  C9      0.00   0.0  0
 T52  CONST_10  C15  C11  C10  C9      0.00   0.0  0
 T52  CONST_11  C16  C15  C11  C10     0.00   0.0  0
 T52  CONST_12  C16  C17  C9   C10     0.00   0.0  0
 T52  CONST_13  C25  C26  C19  C18     0.00   0.0  0
 T52  CONST_14  C25  C21  C20  C18     0.00   0.0  0
 T52  CONST_15  C21  C25  C26  C19     0.00   0.0  0
 T52  CONST_16  C21  C20  C18  C19     0.00   0.0  0
 T52  CONST_17  C20  C21  C25  C26     0.00   0.0  0
 T52  CONST_18  C20  C18  C19  C26     0.00   0.0  0
 T52  CONST_19  C13  N3   C15  C11     0.00   0.0  0
 T52  CONST_20  N3   C13  N2   C11     0.00   0.0  0
 T52  CONST_21  C15  N3   C13  N2      0.00   0.0  0
 T52  CONST_22  N3   C15  C11  N2      0.00   0.0  0
 T52  CONST_23  C13  N2   C11  C15     0.00   0.0  0
 T52  CONST_24  O1   C2   C4   C6    180.00   0.0  0
 T52  CONST_25  S1   C8   C7   C6    180.00   0.0  0
 T52  CONST_26  N1   C9   C10  C11   180.00   0.0  0
 T52  CONST_27  O2   C4   C6   C7    180.00   0.0  0
 T52  CONST_28  O1   C2   C3   C8    180.00   0.0  0
 T52  CONST_29  O6   C17  C9   C10   180.00   0.0  0
 T52  CONST_30  C16  C17  C9   N1    180.00   0.0  0
 T52  CONST_31  O2   C4   C2   C3    180.00   0.0  0
 T52  CONST_32  S1   C8   C3   C2    180.00   0.0  0
 T52  CONST_33  C26  C19  C18  O6    180.00   0.0  0
 T52  CONST_34  C21  C20  C18  O6    180.00   0.0  0
 T52  CONST_35  C15  C16  C17  O6    180.00   0.0  0
 T52  CONST_36  C26  C25  C21  O7    180.00   0.0  0
 T52  CONST_37  C18  C20  C21  O7    180.00   0.0  0
 T52  CONST_38  O8   C26  C19  C18   180.00   0.0  0
 T52  CONST_39  C21  C25  C26  O8    180.00   0.0  0
 T52  CONST_40  C14  N3   C15  C11   180.00   0.0  0
 T52  CONST_41  O5   C13  N2   C11   180.00   0.0  0
 T52  CONST_42  N3   C13  N2   C12   180.00   0.0  0
 T52  CONST_43  C15  C11  N2   C12   180.00   0.0  0
 T52  CONST_44  C14  N3   C13  N2    180.00   0.0  0
 T52  CONST_45  C15  N3   C13  O5    180.00   0.0  0
 T52  CONST_46  H4   C3   C2   C4    180.00   0.0  0
 T52  CONST_47  H9   C7   C6   C4    180.00   0.0  0
 T52  CONST_48  H18  C16  C15  C11   180.00   0.0  0
 T52  CONST_49  H4   C3   C8   C7    180.00   0.0  0
 T52  CONST_50  H8   C6   C7   C8    180.00   0.0  0
 T52  CONST_51  H18  C16  C17  C9    180.00   0.0  0
 T52  CONST_52  H11  C10  C11  N2      0.00   0.0  0
 T52  CONST_53  H9   C7   C8   C3    180.00   0.0  0
 T52  CONST_54  H18  C16  C15  N3      0.00   0.0  0
 T52  CONST_55  H8   C6   C4   C2    180.00   0.0  0
 T52  CONST_56  H11  C10  C11  C15   180.00   0.0  0
 T52  CONST_57  H11  C10  C9   C17   180.00   0.0  0
 T52  CONST_58  H28  C25  C26  C19   180.00   0.0  0
 T52  CONST_59  H20  C20  C18  C19   180.00   0.0  0
 T52  CONST_60  H28  C25  C21  C20   180.00   0.0  0
 T52  CONST_61  H19  C19  C18  C20   180.00   0.0  0
 T52  CONST_62  H19  C19  C26  C25   180.00   0.0  0
 T52  CONST_63  H20  C20  C21  C25   180.00   0.0  0
 T52  CONST_66  O5   C13  N2   C12     0.00   0.0  0
 T52  CONST_67  C14  N3   C13  O5      0.00   0.0  0
 T52  Var_01    C18  O6   C17  C9   -140.77  30.0  1
 T52  Var_02    C18  O6   C17  C16    42.86  30.0  1
 T52  Var_03    C19  C18  O6   C17  -150.88  30.0  3
 T52  Var_04    C20  C18  O6   C17    30.81  30.0  3
 T52  Var_05    C1   O1   C2   C4   -175.53  30.0  2
 T52  Var_06    C2   C4   O2   C5    178.66  30.0  2
 T52  Var_07    C6   C4   O2   C5     -1.50  30.0  2
 T52  Var_08    N1   S1   C8   C7    113.11  30.0  2
 T52  Var_09    O4   S1   C8   C7     -4.46  30.0  2
 T52  Var_10    O3   S1   C8   C7   -135.83  30.0  2
 T52  Var_11    C9   N1   S1   C8    -89.17  30.0  2
 T52  Var_12    C3   C8   S1   N1    -68.39  30.0  3
 T52  Var_13    C1   O1   C2   C3      4.62  30.0  2
 T52  Var_14    O4   S1   C8   C3    174.05  30.0  2
 T52  Var_15    O3   S1   C8   C3     42.67  30.0  2
 T52  Var_16    C27  O8   C26  C19    -4.95  30.0  2
 T52  Var_17    C25  C26  O8   C27   177.56  30.0  2
 T52  Var_18    C22  O7   C21  C20    -4.60  30.0  2
 T52  Var_19    C22  O7   C21  C25   174.66  30.0  2
 T52  Var_20    H14  C12  N2   C11    58.73  30.0  3
 T52  Var_21    H13  C12  N2   C11   178.27  30.0  3
 T52  Var_22    H12  C12  N2   C11   -62.10  30.0  3
 T52  Var_23    H15  C14  N3   C15  -179.82  30.0  3
 T52  Var_24    H16  C14  N3   C15   -60.17  30.0  3
 T52  Var_25    H17  C14  N3   C15    60.64  30.0  3
 T52  Var_26    H15  C14  N3   C13     0.02  30.0  3
 T52  Var_27    H16  C14  N3   C13   119.67  30.0  3
 T52  Var_28    H17  C14  N3   C13  -119.52  30.0  3
 T52  Var_29    H14  C12  N2   C13  -121.00  30.0  3
 T52  Var_30    H13  C12  N2   C13    -1.46  30.0  3
 T52  Var_31    H12  C12  N2   C13   118.17  30.0  3
 T52  Var_32    O4   S1   N1   C9     26.77  30.0  3
 T52  Var_33    O3   S1   N1   C9    157.01  30.0  3
 T52  Var_34    C28  C27  O8   C26   -81.52  30.0  1
 T52  Var_35    C23  C22  O7   C21    84.72  30.0  3
 T52  Var_36    H5   C5   O2   C4    179.88  30.0  3
 T52  Var_37    H6   C5   O2   C4    -61.43  30.0  3
 T52  Var_38    H7   C5   O2   C4     61.15  30.0  3
 T52  Var_39    H10  N1   S1   C8    133.68  30.0  2
 T52  Var_40    H2   C1   O1   C2    177.62  30.0  3
 T52  Var_41    H1   C1   O1   C2    -63.62  30.0  3
 T52  Var_42    H3   C1   O1   C2     58.85  30.0  3
 T52  Var_43    H29  C27  O8   C26   159.07  30.0  1
 T52  Var_44    H30  C27  O8   C26    43.78  30.0  1
 T52  Var_45    H22  C22  O7   C21  -155.78  30.0  3
 T52  Var_46    H21  C22  O7   C21   -40.70  30.0  3
 T52  Var_47    C24  C23  C22  O7    177.76  30.0  3
 T52  Var_48    C29  C28  C27  O8    -57.28  30.0  1
 T52  Var_49    C30  C29  C28  C27  -175.33  30.0  2
 T52  Var_50    N4   C30  C29  C28  -177.06  30.0  1
 T52  Var_51    H10  N1   S1   O3     19.87  30.0  2
 T52  Var_52    H10  N1   S1   O4   -110.38  30.0  2
 T52  Var_53    H23  C23  C22  O7    -60.65  30.0  3
 T52  Var_54    H24  C23  C22  O7     56.37  30.0  3
 T52  Var_55    H31  C28  C27  O8   -178.19  30.0  1
 T52  Var_56    H32  C28  C27  O8     66.12  30.0  1
 T52  Var_57    H33  C29  C28  C27    63.55  30.0  2
 T52  Var_58    H34  C29  C28  C27   -54.12  30.0  2
 T52  Var_59    H35  C30  C29  C28    63.87  30.0  1
 T52  Var_60    H36  C30  C29  C28   -58.30  30.0  1
 T52  Var_61    H37  N4   C30  C29  -178.07  30.0  3
 T52  Var_62    H39  N4   C30  C29   -58.06  30.0  3
 T52  Var_63    H38  N4   C30  C29    62.11  30.0  3
 T52  Var_64    H29  C27  C28  C29    59.29  30.0  3
 T52  Var_65    H30  C27  C28  C29   177.14  30.0  3
 T52  Var_66    H31  C28  C29  C30   -55.98  30.0  3
 T52  Var_67    H32  C28  C29  C30    60.81  30.0  3
 T52  Var_68    H33  C29  C30  N4    -55.56  30.0  3
 T52  Var_69    H34  C29  C30  N4     61.62  30.0  3
 T52  Var_70    H27  C24  C23  C22  -178.85  30.0  3
 T52  Var_71    H25  C24  C23  C22   -58.87  30.0  3
 T52  Var_72    H26  C24  C23  C22    61.23  30.0  3
 T52  Var_73    H22  C22  C23  C24    60.77  30.0  2
 T52  Var_74    H21  C22  C23  C24   -56.83  30.0  2

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
 T52  plan-1  C4   0.020
 T52  plan-1  C6   0.020
 T52  plan-1  C7   0.020
 T52  plan-1  C8   0.020
 T52  plan-1  C3   0.020
 T52  plan-1  C2   0.020
 T52  plan-1  O1   0.020
 T52  plan-1  O2   0.020
 T52  plan-1  S1   0.020
 T52  plan-1  H8   0.020
 T52  plan-1  H9   0.020
 T52  plan-1  H4   0.020
 T52  plan-2  O7   0.020
 T52  plan-2  C18  0.020
 T52  plan-2  C19  0.020
 T52  plan-2  C26  0.020
 T52  plan-2  O8   0.020
 T52  plan-2  C20  0.020
 T52  plan-2  C21  0.020
 T52  plan-2  C25  0.020
 T52  plan-2  H19  0.020
 T52  plan-2  H20  0.020
 T52  plan-2  H28  0.020
 T52  plan-2  O6   0.020
 T52  plan-3  C9   0.020
 T52  plan-3  N1   0.020
 T52  plan-3  S1   0.020
 T52  plan-3  H10  0.020
 T52  plan-4  C11  0.020
 T52  plan-4  C9   0.020
 T52  plan-4  C10  0.020
 T52  plan-4  N1   0.020
 T52  plan-4  N2   0.020
 T52  plan-4  N3   0.020
 T52  plan-4  C14  0.020
 T52  plan-4  C15  0.020
 T52  plan-4  C16  0.020
 T52  plan-4  C17  0.020
 T52  plan-4  C13  0.020
 T52  plan-4  H11  0.020
 T52  plan-4  H18  0.020
 T52  plan-4  C12  0.020
 T52  plan-4  O5   0.020
 T52  plan-4  O6   0.020

