# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 03:06:30 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 5-azanyl-~{N}-~{tert}-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC4)c3
#
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
 55Z  55Z  "5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide"  ligand  65  35  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_55Z
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
 55Z  C10  C  CR56  0   0.036  138.7471  152.6085  153.9427
 55Z  N12  N  N     0  -0.413  139.3158  154.1060  155.6847
 55Z  C13  C  CR6   0   0.203  140.4915  153.4979  155.7663
 55Z  C15  C  CR56  0   0.026  140.0477  152.0967  154.0990
 55Z  C20  C  CR16  0  -0.345  136.5114  154.7787  155.8538
 55Z  C21  C  CR6   0   0.397  135.3714  155.5782  155.8130
 55Z  C22  C  CR16  0  -0.342  134.9593  156.1069  154.5853
 55Z  C24  C  CR16  0  -0.301  136.8024  155.0443  153.4635
 55Z  C26  C  C     0   0.520  134.8294  155.6229  158.2457
 55Z  C28  C  CH2   0  -0.441  133.7187  156.1443  159.1636
 55Z  C1   C  CH3   0  -0.643  137.8144  147.0175  150.3884
 55Z  C2   C  CT    0   0.104  138.8792  147.9925  149.8830
 55Z  C3   C  CH3   0  -0.684  140.1942  147.2356  149.7027
 55Z  C4   C  CH3   0  -0.640  138.4664  148.5991  148.5412
 55Z  N5   N  NH1   0  -0.695  139.1517  149.0411  150.8762
 55Z  O7   O  O     0  -0.514  137.0881  149.9683  150.9995
 55Z  C8   C  CR5   0  -0.453  138.7547  150.8804  152.3669
 55Z  C9   C  CR5   0   0.359  137.9843  151.8619  152.9611
 55Z  C11  C  CR6   0   0.285  138.4479  153.7045  154.7657
 55Z  N14  N  N     0  -0.422  140.9292  152.5262  154.9807
 55Z  S16  S  S2    0   0.197  140.3891  150.8129  153.0123
 55Z  S17  S  S2    0   0.063  141.6301  153.9902  156.9965
 55Z  C18  C  CH3   0  -0.766  140.7643  155.3352  157.8297
 55Z  C19  C  CR6   0   0.010  137.2101  154.5071  154.6792
 55Z  C23  C  CR16  0  -0.224  135.6720  155.8478  153.4298
 55Z  O27  O  O     0  -0.450  135.8003  155.0188  158.6577
 55Z  N29  N  NT    0  -0.415  133.9684  156.0593  160.5632
 55Z  C30  C  CH2   0  -0.327  134.9739  156.9571  161.0894
 55Z  C31  C  CH2   0  -0.161  135.0280  156.8130  162.5979
 55Z  O32  O  O2    0  -0.494  135.3471  155.4984  163.0200
 55Z  C33  C  CH2   0  -0.187  135.1880  154.5059  162.0258
 55Z  C34  C  CH2   0  -0.300  133.9553  154.7337  161.1708
 55Z  N35  N  NH2   0  -0.852  136.6897  152.1098  152.6743
 55Z  H1   H  HCR6  0   0.284  136.8606  154.3595  156.7829
 55Z  H2   H  HCR6  0   0.277  134.0757  156.7329  154.5401
 55Z  H3   H  HCR6  0   0.269  137.3659  154.8562  152.5597
 55Z  H4   H  HCH2  0   0.273  133.5097  157.1867  158.8965
 55Z  H5   H  HCH2  0   0.288  132.8041  155.5927  158.9170
 55Z  H6   H  HCH3  0   0.226  138.1057  146.5917  151.3498
 55Z  H7   H  HCH3  0   0.239  136.8433  147.4941  150.5018
 55Z  H8   H  HCH3  0   0.226  137.7055  146.1972  149.6776
 55Z  H9   H  HCH3  0   0.238  140.5270  146.7884  150.6415
 55Z  H10  H  HCH3  0   0.244  140.0636  146.4331  148.9775
 55Z  H11  H  HCH3  0   0.237  140.9856  147.8920  149.3341
 55Z  H12  H  HCH3  0   0.238  137.5215  149.1345  148.6083
 55Z  H13  H  HCH3  0   0.226  139.2293  149.2891  148.1778
 55Z  H14  H  HCH3  0   0.226  138.3493  147.8081  147.7987
 55Z  H15  H  HNH1  0   0.402  140.1110  149.0972  151.1792
 55Z  H16  H  HCH3  0   0.283  141.4340  155.6709  158.6192
 55Z  H17  H  HCH3  0   0.278  140.5721  156.1608  157.1498
 55Z  H18  H  HCH3  0   0.279  139.8327  154.9935  158.2729
 55Z  H19  H  HCR6  0   0.267  135.3444  156.2808  152.4942
 55Z  H20  H  HNH1  0   0.419  133.7700  156.4349  156.7323
 55Z  H21  H  HCH2  0   0.210  135.9765  156.8033  160.6658
 55Z  H22  H  HCH2  0   0.224  135.7803  157.4958  163.0020
 55Z  H23  H  HCH2  0   0.234  135.1034  153.5469  162.5411
 55Z  H24  H  HCH2  0   0.204  136.0721  154.4520  161.3802
 55Z  H25  H  HCH2  0   0.220  133.0582  154.6074  161.7900
 55Z  H26  H  HCH2  0   0.234  133.9200  153.9480  160.4122
 55Z  H27  H  HNH2  0   0.403  136.1273  152.6077  153.3417
 55Z  H28  H  HNH2  0   0.406  136.2208  151.4176  152.1107
 55Z  H29  H  HCH2  0   0.244  134.6925  157.9884  160.8565
 55Z  H30  H  HCH2  0   0.200  134.0577  157.1098  163.0157
 55Z  C6   C  C     0   0.617  138.2667  149.9320  151.3618
 55Z  N25  N  NH1   0  -0.748  134.5995  155.8942  156.9319

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
 55Z  C4   C2   single    1.529  0.020  1.529
 55Z  C3   C2   single    1.528  0.020  1.528
 55Z  C2   C1   single    1.530  0.020  1.530
 55Z  C2   N5   single    1.470  0.020  1.470
 55Z  O7   C6   double    1.234  0.020  1.234
 55Z  N5   C6   single    1.346  0.020  1.346
 55Z  C6   C8   single    1.465  0.020  1.465
 55Z  N35  C9   single    1.349  0.020  1.349
 55Z  C8   C9   aromatic  1.382  0.020  1.382
 55Z  C8   S16  aromatic  1.759  0.020  1.759
 55Z  C9   C10  aromatic  1.450  0.020  1.450
 55Z  C23  C24  aromatic  1.387  0.020  1.387
 55Z  C23  C22  aromatic  1.382  0.020  1.382
 55Z  C24  C19  aromatic  1.390  0.020  1.390
 55Z  S16  C15  aromatic  1.716  0.020  1.716
 55Z  C10  C15  aromatic  1.406  0.020  1.406
 55Z  C10  C11  aromatic  1.403  0.020  1.403
 55Z  C22  C21  aromatic  1.399  0.020  1.399
 55Z  C19  C11  single    1.478  0.020  1.478
 55Z  C19  C20  aromatic  1.393  0.020  1.393
 55Z  C15  N14  aromatic  1.319  0.020  1.319
 55Z  C11  N12  aromatic  1.326  0.020  1.326
 55Z  C21  C20  aromatic  1.393  0.020  1.393
 55Z  C21  N25  single    1.396  0.020  1.396
 55Z  N14  C13  aromatic  1.324  0.020  1.324
 55Z  N12  C13  aromatic  1.326  0.020  1.326
 55Z  C13  S17  single    1.747  0.020  1.747
 55Z  N25  C26  single    1.361  0.020  1.361
 55Z  S17  C18  single    1.804  0.020  1.804
 55Z  C26  O27  double    1.216  0.020  1.216
 55Z  C26  C28  single    1.532  0.020  1.532
 55Z  C28  N29  single    1.424  0.020  1.424
 55Z  N29  C34  single    1.458  0.020  1.458
 55Z  N29  C30  single    1.447  0.020  1.447
 55Z  C34  C33  single    1.517  0.020  1.517
 55Z  C33  O32  single    1.414  0.020  1.414
 55Z  C30  C31  single    1.516  0.020  1.516
 55Z  O32  C31  single    1.417  0.020  1.417
 55Z  C20  H1   single    0.930  0.020  1.080
 55Z  C22  H2   single    0.930  0.020  1.080
 55Z  C24  H3   single    0.930  0.020  1.080
 55Z  C28  H4   single    0.970  0.020  1.090
 55Z  C28  H5   single    0.970  0.020  1.090
 55Z  C1   H6   single    0.970  0.020  1.090
 55Z  C1   H7   single    0.970  0.020  1.090
 55Z  C1   H8   single    0.970  0.020  1.090
 55Z  C3   H9   single    0.970  0.020  1.090
 55Z  C3   H10  single    0.970  0.020  1.090
 55Z  C3   H11  single    0.970  0.020  1.090
 55Z  C4   H12  single    0.970  0.020  1.090
 55Z  C4   H13  single    0.970  0.020  1.090
 55Z  C4   H14  single    0.970  0.020  1.090
 55Z  N5   H15  single    0.860  0.020  1.020
 55Z  C18  H16  single    0.970  0.020  1.090
 55Z  C18  H17  single    0.970  0.020  1.090
 55Z  C18  H18  single    0.970  0.020  1.090
 55Z  C23  H19  single    0.930  0.020  1.080
 55Z  N25  H20  single    0.860  0.020  1.020
 55Z  C30  H21  single    0.970  0.020  1.090
 55Z  C31  H22  single    0.970  0.020  1.090
 55Z  C33  H23  single    0.970  0.020  1.090
 55Z  C33  H24  single    0.970  0.020  1.090
 55Z  C34  H25  single    0.970  0.020  1.090
 55Z  C34  H26  single    0.970  0.020  1.090
 55Z  N35  H27  single    0.890  0.020  1.040
 55Z  N35  H28  single    0.890  0.020  1.040
 55Z  C30  H29  single    0.970  0.020  1.090
 55Z  C31  H30  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
 55Z  C11  C10  C9   133.40  3.000
 55Z  C11  C10  C15  114.61  3.000
 55Z  C9   C10  C15  111.98  3.000
 55Z  C11  N12  C13  118.94  3.000
 55Z  S17  C13  N14  114.16  3.000
 55Z  S17  C13  N12  119.46  3.000
 55Z  N14  C13  N12  126.38  3.000
 55Z  S16  C15  N14  122.28  3.000
 55Z  N14  C15  C10  125.02  3.000
 55Z  S16  C15  C10  112.69  3.000
 55Z  H1   C20  C19  119.25  3.000
 55Z  H1   C20  C21  120.92  3.000
 55Z  C19  C20  C21  119.84  3.000
 55Z  N25  C21  C22  117.07  3.000
 55Z  N25  C21  C20  123.99  3.000
 55Z  C22  C21  C20  118.93  3.000
 55Z  H2   C22  C23  119.59  3.000
 55Z  H2   C22  C21  119.68  3.000
 55Z  C23  C22  C21  120.73  3.000
 55Z  H3   C24  C23  120.33  3.000
 55Z  H3   C24  C19  120.71  3.000
 55Z  C23  C24  C19  118.95  3.000
 55Z  O27  C26  N25  124.14  3.000
 55Z  O27  C26  C28  123.02  3.000
 55Z  N25  C26  C28  112.83  3.000
 55Z  H5   C28  H4   105.35  3.000
 55Z  H5   C28  N29  109.71  3.000
 55Z  H4   C28  N29  109.24  3.000
 55Z  H5   C28  C26  107.39  3.000
 55Z  H4   C28  C26  108.41  3.000
 55Z  N29  C28  C26  116.19  3.000
 55Z  H8   C1   H7   107.95  3.000
 55Z  H8   C1   H6   107.90  3.000
 55Z  H7   C1   H6   108.51  3.000
 55Z  H8   C1   C2   109.48  3.000
 55Z  H7   C1   C2   112.13  3.000
 55Z  H6   C1   C2   110.74  3.000
 55Z  N5   C2   C4   111.10  3.000
 55Z  N5   C2   C3   105.87  3.000
 55Z  C4   C2   C3   108.98  3.000
 55Z  N5   C2   C1   111.13  3.000
 55Z  C3   C2   C1   108.80  3.000
 55Z  C4   C2   C1   110.78  3.000
 55Z  H11  C3   H10  107.75  3.000
 55Z  H11  C3   H9   108.39  3.000
 55Z  H10  C3   H9   107.89  3.000
 55Z  H11  C3   C2   111.45  3.000
 55Z  H10  C3   C2   109.89  3.000
 55Z  H9   C3   C2   111.33  3.000
 55Z  H14  C4   H13  107.87  3.000
 55Z  H14  C4   H12  107.78  3.000
 55Z  H13  C4   H12  108.45  3.000
 55Z  H14  C4   C2   109.78  3.000
 55Z  H13  C4   C2   110.76  3.000
 55Z  H12  C4   C2   112.06  3.000
 55Z  H15  N5   C6   118.72  3.000
 55Z  H15  N5   C2   114.80  3.000
 55Z  C6   N5   C2   126.43  3.000
 55Z  S16  C8   C9   112.80  3.000
 55Z  S16  C8   C6   122.44  3.000
 55Z  C9   C8   C6   124.67  3.000
 55Z  N35  C9   C8   125.03  3.000
 55Z  C8   C9   C10  111.31  3.000
 55Z  N35  C9   C10  123.65  3.000
 55Z  C19  C11  N12  115.10  3.000
 55Z  N12  C11  C10  120.23  3.000
 55Z  C19  C11  C10  124.66  3.000
 55Z  C15  N14  C13  114.51  3.000
 55Z  C8   S16  C15   91.08  3.000
 55Z  C18  S17  C13  102.86  3.000
 55Z  H18  C18  H17  110.02  3.000
 55Z  H18  C18  H16  109.19  3.000
 55Z  H17  C18  H16  109.17  3.000
 55Z  H18  C18  S17  111.44  3.000
 55Z  H17  C18  S17  111.25  3.000
 55Z  H16  C18  S17  105.65  3.000
 55Z  C11  C19  C24  120.45  3.000
 55Z  C11  C19  C20  118.46  3.000
 55Z  C24  C19  C20  120.98  3.000
 55Z  H19  C23  C24  119.98  3.000
 55Z  H19  C23  C22  119.47  3.000
 55Z  C24  C23  C22  120.56  3.000
 55Z  C34  N29  C30  114.75  3.000
 55Z  C30  N29  C28  116.24  3.000
 55Z  C34  N29  C28  117.53  3.000
 55Z  H29  C30  H21  106.53  3.000
 55Z  H29  C30  C31  108.09  3.000
 55Z  H21  C30  C31  109.73  3.000
 55Z  H29  C30  N29  109.19  3.000
 55Z  H21  C30  N29  114.01  3.000
 55Z  C31  C30  N29  109.12  3.000
 55Z  H30  C31  H22  107.38  3.000
 55Z  H30  C31  O32  109.67  3.000
 55Z  H22  C31  O32  108.32  3.000
 55Z  H30  C31  C30  108.76  3.000
 55Z  H22  C31  C30  109.44  3.000
 55Z  O32  C31  C30  113.11  3.000
 55Z  C33  O32  C31  114.61  3.000
 55Z  H24  C33  H23  107.30  3.000
 55Z  H24  C33  C34  109.32  3.000
 55Z  H23  C33  C34  109.56  3.000
 55Z  H24  C33  O32  110.97  3.000
 55Z  H23  C33  O32  107.06  3.000
 55Z  C34  C33  O32  112.47  3.000
 55Z  H26  C34  H25  106.41  3.000
 55Z  H26  C34  C33  108.02  3.000
 55Z  H25  C34  C33  109.20  3.000
 55Z  H26  C34  N29  111.39  3.000
 55Z  H25  C34  N29  110.31  3.000
 55Z  C33  C34  N29  111.35  3.000
 55Z  H28  N35  H27  116.81  3.000
 55Z  H28  N35  C9   116.04  3.000
 55Z  H27  N35  C9   119.14  3.000
 55Z  C8   C6   O7   120.04  3.000
 55Z  C8   C6   N5   117.17  3.000
 55Z  O7   C6   N5   122.79  3.000
 55Z  H20  N25  C26  115.86  3.000
 55Z  H20  N25  C21  114.64  3.000
 55Z  C26  N25  C21  129.45  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
 55Z  CONST_01  S16  C8   C9   C10     0.00   0.0  0
 55Z  CONST_02  C8   S16  C15  C10     0.00   0.0  0
 55Z  CONST_03  C13  N14  C15  C10     0.00   0.0  0
 55Z  CONST_06  C13  N12  C11  C10     0.00   0.0  0
 55Z  CONST_07  C9   C10  C11  N12   180.00   0.0  0
 55Z  CONST_08  C15  C10  C11  N12     0.00   0.0  0
 55Z  CONST_11  C15  N14  C13  N12     0.00   0.0  0
 55Z  CONST_12  S16  C15  N14  C13   180.00   0.0  0
 55Z  CONST_13  C19  C11  N12  C13   180.00   0.0  0
 55Z  CONST_14  C9   C8   S16  C15     0.00   0.0  0
 55Z  CONST_15  C8   C9   C10  C15     0.00   0.0  0
 55Z  CONST_16  C19  C11  C10  C15   180.00   0.0  0
 55Z  CONST_17  C23  C24  C19  C20     0.00   0.0  0
 55Z  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 55Z  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 55Z  CONST_20  C24  C19  C20  C21     0.00   0.0  0
 55Z  CONST_21  C11  C19  C20  C21   180.00   0.0  0
 55Z  CONST_22  C19  C24  C23  C22     0.00   0.0  0
 55Z  CONST_23  C19  C20  C21  C22     0.00   0.0  0
 55Z  CONST_24  C11  C10  C9   C8    180.00   0.0  0
 55Z  CONST_25  N14  C15  S16  C8    180.00   0.0  0
 55Z  CONST_26  S16  C15  C10  C9      0.00   0.0  0
 55Z  CONST_27  N14  C15  C10  C9    180.00   0.0  0
 55Z  CONST_28  C19  C11  C10  C9      0.00   0.0  0
 55Z  CONST_29  S16  C15  C10  C11   180.00   0.0  0
 55Z  CONST_30  N14  C15  C10  C11     0.00   0.0  0
 55Z  CONST_31  C23  C24  C19  C11   180.00   0.0  0
 55Z  CONST_32  N14  C13  N12  C11     0.00   0.0  0
 55Z  CONST_33  C6   C8   C9   C10   180.00   0.0  0
 55Z  CONST_34  C6   C8   S16  C15   180.00   0.0  0
 55Z  CONST_35  N35  C9   C10  C15   180.00   0.0  0
 55Z  CONST_36  S17  C13  N14  C15   180.00   0.0  0
 55Z  CONST_37  N35  C9   C10  C11     0.00   0.0  0
 55Z  CONST_38  S17  C13  N12  C11   180.00   0.0  0
 55Z  CONST_39  N35  C9   C8   S16   180.00   0.0  0
 55Z  CONST_40  N25  C21  C20  C19   180.00   0.0  0
 55Z  CONST_41  N25  C21  C22  C23   180.00   0.0  0
 55Z  CONST_42  H3   C24  C19  C20   180.00   0.0  0
 55Z  CONST_43  H2   C22  C21  C20   180.00   0.0  0
 55Z  CONST_44  H19  C23  C22  C21   180.00   0.0  0
 55Z  CONST_45  H3   C24  C23  C22   180.00   0.0  0
 55Z  CONST_46  H1   C20  C21  C22   180.00   0.0  0
 55Z  CONST_47  H2   C22  C23  C24   180.00   0.0  0
 55Z  CONST_48  H1   C20  C19  C24   180.00   0.0  0
 55Z  CONST_49  H3   C24  C19  C11     0.00   0.0  0
 55Z  CONST_50  H1   C20  C19  C11     0.00   0.0  0
 55Z  CONST_51  H19  C23  C24  C19   180.00   0.0  0
 55Z  CONST_52  C26  N25  C21  C20     0.00   0.0  0
 55Z  CONST_53  C26  N25  C21  C22   180.00   0.0  0
 55Z  CONST_55  H28  N35  C9   C10   180.00   0.0  0
 55Z  CONST_56  H20  N25  C21  C20   180.00   0.0  0
 55Z  CONST_57  H20  N25  C21  C22     0.00   0.0  0
 55Z  CONST_59  H28  N35  C9   C8      0.00   0.0  0
 55Z  CONST_60  O27  C26  N25  C21     0.00   0.0  0
 55Z  CONST_61  C28  C26  N25  C21   180.00   0.0  0
 55Z  CONST_62  C8   C6   N5   C2    180.00   0.0  0
 55Z  CONST_63  H15  N5   C6   C8      0.00   0.0  0
 55Z  CONST_64  O7   C6   N5   C2      0.00   0.0  0
 55Z  CONST_65  H20  N25  C26  C28     0.00   0.0  0
 55Z  CONST_66  H15  N5   C6   O7    180.00   0.0  0
 55Z  CONST_67  H20  N25  C26  O27   180.00   0.0  0
 55Z  Var_01    O32  C33  C34  N29    55.68  30.0  1
 55Z  Var_02    O32  C31  C30  N29    59.63  30.0  1
 55Z  Var_03    C33  C34  N29  C30   -11.57  30.0  1
 55Z  Var_04    C33  O32  C31  C30   -16.84  30.0  1
 55Z  Var_05    C34  N29  C30  C31   -41.99  30.0  1
 55Z  Var_06    C34  C33  O32  C31   -39.39  30.0  1
 55Z  Var_07    C33  C34  N29  C28   130.54  30.0  1
 55Z  Var_08    C31  C30  N29  C28   175.39  30.0  1
 55Z  Var_09    H23  C33  C34  N29   174.62  30.0  1
 55Z  Var_10    H24  C33  C34  N29   -68.06  30.0  1
 55Z  Var_11    H22  C31  C30  N29  -179.50  30.0  1
 55Z  Var_12    H30  C31  C30  N29   -62.47  30.0  1
 55Z  Var_13    H25  C34  N29  C30   109.83  30.0  1
 55Z  Var_14    H26  C34  N29  C30  -132.23  30.0  1
 55Z  Var_15    H23  C33  O32  C31  -159.79  30.0  1
 55Z  Var_16    H24  C33  O32  C31    83.42  30.0  1
 55Z  Var_17    H25  C34  C33  O32   -66.37  30.0  1
 55Z  Var_18    H26  C34  C33  O32   178.29  30.0  1
 55Z  Var_19    H21  C30  C31  O32   -65.94  30.0  1
 55Z  Var_20    H29  C30  C31  O32   178.27  30.0  1
 55Z  Var_21    H22  C31  O32  C33  -138.34  30.0  1
 55Z  Var_22    H30  C31  O32  C33   104.75  30.0  1
 55Z  Var_23    H21  C30  N29  C34    81.06  30.0  1
 55Z  Var_24    H29  C30  N29  C34  -159.94  30.0  1
 55Z  Var_25    C18  S17  C13  N12    -1.27  30.0  2
 55Z  Var_26    C34  N29  C28  C26   -71.15  30.0  3
 55Z  Var_27    C30  N29  C28  C26    70.41  30.0  3
 55Z  Var_28    C9   C8   C6   N5    179.61  30.0  2
 55Z  Var_29    S16  C8   C6   N5     -4.13  30.0  2
 55Z  Var_30    C9   C8   C6   O7     -0.69  30.0  2
 55Z  Var_31    S16  C8   C6   O7    175.56  30.0  2
 55Z  Var_32    C18  S17  C13  N14   178.05  30.0  2
 55Z  Var_33    H25  C34  N29  C28  -108.05  30.0  1
 55Z  Var_34    H26  C34  N29  C28     9.89  30.0  1
 55Z  Var_35    H21  C30  N29  C28   -61.55  30.0  1
 55Z  Var_36    H29  C30  N29  C28    57.45  30.0  1
 55Z  Var_37    H4   C28  N29  C30   -52.57  30.0  2
 55Z  Var_38    H5   C28  N29  C30  -167.59  30.0  2
 55Z  Var_39    H4   C28  N29  C34   165.87  30.0  2
 55Z  Var_40    H5   C28  N29  C34    50.85  30.0  2
 55Z  Var_41    N29  C28  C26  N25  -171.92  30.0  3
 55Z  Var_42    N29  C28  C26  O27     8.88  30.0  3
 55Z  Var_43    H16  C18  S17  C13   179.36  30.0  3
 55Z  Var_44    H17  C18  S17  C13   -62.30  30.0  3
 55Z  Var_45    H18  C18  S17  C13    60.89  30.0  3
 55Z  Var_46    C6   N5   C2   C1    -60.54  30.0  3
 55Z  Var_47    C6   N5   C2   C3   -178.52  30.0  3
 55Z  Var_48    C6   N5   C2   C4     63.30  30.0  3
 55Z  Var_49    H12  C4   C2   C1     59.14  30.0  3
 55Z  Var_50    H13  C4   C2   C1   -179.61  30.0  3
 55Z  Var_51    H14  C4   C2   C1    -60.59  30.0  3
 55Z  Var_52    H9   C3   C2   C1    -59.29  30.0  3
 55Z  Var_53    H10  C3   C2   C1     60.18  30.0  3
 55Z  Var_54    H11  C3   C2   C1    179.55  30.0  3
 55Z  Var_55    H15  N5   C2   C1    121.91  30.0  3
 55Z  Var_56    H12  C4   C2   C3    178.82  30.0  3
 55Z  Var_57    H13  C4   C2   C3    -59.93  30.0  3
 55Z  Var_58    H14  C4   C2   C3     59.09  30.0  3
 55Z  Var_59    H6   C1   C2   C3     60.70  30.0  3
 55Z  Var_60    H7   C1   C2   C3   -177.94  30.0  3
 55Z  Var_61    H8   C1   C2   C3    -58.15  30.0  3
 55Z  Var_62    H15  N5   C2   C3      3.93  30.0  3
 55Z  Var_63    H9   C3   C2   C4    179.81  30.0  3
 55Z  Var_64    H10  C3   C2   C4    -60.72  30.0  3
 55Z  Var_65    H11  C3   C2   C4     58.65  30.0  3
 55Z  Var_66    H6   C1   C2   C4   -179.51  30.0  3
 55Z  Var_67    H7   C1   C2   C4    -58.15  30.0  3
 55Z  Var_68    H8   C1   C2   C4     61.63  30.0  3
 55Z  Var_69    H15  N5   C2   C4   -114.24  30.0  3
 55Z  Var_70    H12  C4   C2   N5    -64.90  30.0  3
 55Z  Var_71    H13  C4   C2   N5     56.35  30.0  3
 55Z  Var_72    H14  C4   C2   N5    175.37  30.0  3
 55Z  Var_73    H9   C3   C2   N5     60.23  30.0  3
 55Z  Var_74    H10  C3   C2   N5    179.70  30.0  3
 55Z  Var_75    H11  C3   C2   N5    -60.93  30.0  3
 55Z  Var_76    H6   C1   C2   N5    -55.49  30.0  3
 55Z  Var_77    H7   C1   C2   N5     65.87  30.0  3
 55Z  Var_78    H8   C1   C2   N5   -174.34  30.0  3
 55Z  Var_79    H4   C28  C26  N25   -48.50  30.0  3
 55Z  Var_80    H5   C28  C26  N25    64.86  30.0  3
 55Z  Var_81    H4   C28  C26  O27   132.30  30.0  3
 55Z  Var_82    H5   C28  C26  O27  -114.34  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
 55Z  plan-1  C20  0.020
 55Z  plan-1  C21  0.020
 55Z  plan-1  C22  0.020
 55Z  plan-1  C24  0.020
 55Z  plan-1  C11  0.020
 55Z  plan-1  C19  0.020
 55Z  plan-1  C23  0.020
 55Z  plan-1  H1   0.020
 55Z  plan-1  H2   0.020
 55Z  plan-1  H3   0.020
 55Z  plan-1  H19  0.020
 55Z  plan-1  N25  0.020
 55Z  plan-2  C10  0.020
 55Z  plan-2  N12  0.020
 55Z  plan-2  C13  0.020
 55Z  plan-2  C15  0.020
 55Z  plan-2  C8   0.020
 55Z  plan-2  C9   0.020
 55Z  plan-2  C11  0.020
 55Z  plan-2  N14  0.020
 55Z  plan-2  S16  0.020
 55Z  plan-2  S17  0.020
 55Z  plan-2  C19  0.020
 55Z  plan-2  N35  0.020
 55Z  plan-2  C6   0.020
 55Z  plan-3  C2   0.020
 55Z  plan-3  N5   0.020
 55Z  plan-3  O7   0.020
 55Z  plan-3  C8   0.020
 55Z  plan-3  H15  0.020
 55Z  plan-3  C6   0.020
 55Z  plan-4  C9   0.020
 55Z  plan-4  N35  0.020
 55Z  plan-4  H27  0.020
 55Z  plan-4  H28  0.020
 55Z  plan-5  C21  0.020
 55Z  plan-5  C26  0.020
 55Z  plan-5  C28  0.020
 55Z  plan-5  O27  0.020
 55Z  plan-5  H20  0.020
 55Z  plan-5  N25  0.020

