# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:29:35 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
#
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
 O6A  O6A  N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide  ligand  52  28  .  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_O6A
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
 O6A  C27  C  CH1   0  -0.085  -0.7638  -0.2441  -0.1000
 O6A  C29  C  CH2   0  -0.431  -0.1879  -1.1698  -1.1646
 O6A  C12  C  CR6   0  -0.212   4.3420  -0.8130   0.2571
 O6A  C24  C  CH2   0  -0.424  -0.2698  -0.6683   1.2801
 O6A  C32  C  CH2   0  -0.317   1.3295  -1.2165  -1.0773
 O6A  N01  N  NH2   0  -0.798   7.4666   2.7608  -1.4755
 O6A  C07  C  CR6   0   0.091   5.9441   1.4399  -0.0584
 O6A  C08  C  CR16  0  -0.289   5.5746   0.6748  -1.1603
 O6A  C10  C  CR16  0  -0.216   4.7787  -0.4511  -1.0105
 O6A  C13  C  CR16  0  -0.221   4.6980  -0.0626   1.3726
 O6A  C15  C  CR16  0  -0.286   5.4983   1.0532   1.2053
 O6A  N20  N  N     0  -0.565   1.7265  -1.6353   0.2696
 O6A  C21  C  CH2   0  -0.319   1.2488  -0.7226   1.3116
 O6A  N35  N  NH1   0  -0.652  -2.2091  -0.2255  -0.1599
 O6A  C37  C  C     0   0.541  -2.9445   0.8916  -0.1846
 O6A  O38  O  O     0  -0.473  -2.5002   2.0290  -0.1942
 O6A  C39  C  CR5   0   0.131  -4.4203   0.6813  -0.2053
 O6A  C40  C  CR15  0  -0.499  -5.4072   1.6907  -0.2307
 O6A  C42  C  CR5   0   0.508  -6.5713   0.9918  -0.2361
 O6A  O43  O  O     0  -0.337  -6.2910  -0.3178  -0.2159
 O6A  N44  N  N     0  -0.172  -4.9505  -0.5079  -0.1969
 O6A  C45  C  CH1   0  -0.410  -7.9688   1.4104  -0.2587
 O6A  C47  C  CH2   0  -0.469  -9.0274   0.6231   0.4719
 O6A  C50  C  CH2   0  -0.469  -9.0043   0.6169  -1.0158
 O6A  H1   H  HCH1  0   0.258  -0.4196   0.7727  -0.2994
 O6A  H2   H  HCH2  0   0.240  -0.5842  -2.1813  -1.0381
 O6A  H3   H  HCH2  0   0.263  -0.4716  -0.8254  -2.1604
 O6A  H4   H  HCH2  0   0.259  -0.6097   0.0408   2.0372
 O6A  H5   H  HCH2  0   0.240  -0.6795  -1.6491   1.5359
 O6A  H6   H  HCH2  0   0.281   1.7101  -1.9256  -1.8088
 O6A  H7   H  HCH2  0   0.239   1.7487  -0.2297  -1.3147
 O6A  H8   H  HNH2  0   0.360   7.9057   3.6679  -1.5595
 O6A  H9   H  HNH2  0   0.348   8.2175   2.0830  -1.5174
 O6A  H11  H  HCH2  0   0.224   7.4756   2.7161   0.6693
 O6A  H12  H  HCH2  0   0.254   6.1424   3.5458  -0.0950
 O6A  H13  H  HCR6  0   0.265   5.9176   0.9570  -2.1461
 O6A  H14  H  HCR6  0   0.280   4.5167  -1.0399  -1.8797
 O6A  H15  H  HCR6  0   0.283   4.3729  -0.3468   2.3644
 O6A  H16  H  HCR6  0   0.262   5.7871   1.6293   2.0763
 O6A  H17  H  HCH2  0   0.239   1.6527   0.2868   1.1559
 O6A  H18  H  HCH2  0   0.281   1.5823  -1.0685   2.2874
 O6A  H19  H  HNH1  0   0.408  -2.6908  -1.1125  -0.1213
 O6A  H20  H  HCR5  0   0.285  -5.2731   2.7583  -0.2418
 O6A  H21  H  HCH1  0   0.292  -8.0812   2.4871  -0.2654
 O6A  H22  H  HCH2  0   0.265  -8.7221  -0.2744   0.9940
 O6A  H23  H  HCH2  0   0.271  -9.7935   1.1966   0.9759
 O6A  H24  H  HCH2  0   0.271  -9.7544   1.1860  -1.5482
 O6A  H25  H  HCH2  0   0.265  -8.6825  -0.2848  -1.5207
 O6A  S17  S  S     0   1.374   3.2713  -2.2062   0.4460
 O6A  C04  C  CH2   0  -0.326   6.7973   2.6749  -0.1938
 O6A  O18  O  OS    0  -0.654   3.5140  -3.1219  -0.6572
 O6A  O19  O  OS    0  -0.653   3.3870  -2.6905   1.8123

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
 O6A  O18  S17  double    1.454  0.020  1.454
 O6A  O43  N44  aromatic  1.354  0.020  1.354
 O6A  O43  C42  aromatic  1.339  0.020  1.339
 O6A  C24  C21  single    1.520  0.020  1.520
 O6A  C24  C27  single    1.526  0.020  1.526
 O6A  N44  C39  aromatic  1.302  0.020  1.302
 O6A  C21  N20  single    1.465  0.020  1.465
 O6A  C45  C42  single    1.459  0.020  1.459
 O6A  C45  C50  single    1.508  0.020  1.508
 O6A  C45  C47  single    1.508  0.020  1.508
 O6A  S17  N20  single    1.656  0.020  1.656
 O6A  S17  O19  double    1.454  0.020  1.454
 O6A  S17  C12  single    1.767  0.020  1.767
 O6A  C42  C40  aromatic  1.358  0.020  1.358
 O6A  N20  C32  single    1.465  0.020  1.465
 O6A  C50  C47  single    1.488  0.020  1.488
 O6A  N35  C27  single    1.447  0.020  1.447
 O6A  N35  C37  single    1.338  0.020  1.338
 O6A  C10  C12  aromatic  1.389  0.020  1.389
 O6A  C10  C08  aromatic  1.387  0.020  1.387
 O6A  C39  C40  aromatic  1.412  0.020  1.412
 O6A  C39  C37  single    1.491  0.020  1.491
 O6A  C27  C29  single    1.524  0.020  1.524
 O6A  C12  C13  aromatic  1.391  0.020  1.391
 O6A  C08  C07  aromatic  1.391  0.020  1.391
 O6A  C37  O38  double    1.221  0.020  1.221
 O6A  C29  C32  single    1.521  0.020  1.521
 O6A  C13  C15  aromatic  1.383  0.020  1.383
 O6A  C07  C15  aromatic  1.395  0.020  1.395
 O6A  C07  C04  single    1.507  0.020  1.507
 O6A  N01  C04  single    1.448  0.020  1.448
 O6A  C27  H1   single    0.970  0.020  1.090
 O6A  C29  H2   single    0.970  0.020  1.090
 O6A  C29  H3   single    0.970  0.020  1.090
 O6A  C24  H4   single    0.970  0.020  1.090
 O6A  C24  H5   single    0.970  0.020  1.090
 O6A  C32  H6   single    0.970  0.020  1.090
 O6A  C32  H7   single    0.970  0.020  1.090
 O6A  N01  H8   single    0.890  0.020  1.040
 O6A  N01  H9   single    0.890  0.020  1.040
 O6A  C04  H11  single    0.970  0.020  1.090
 O6A  C04  H12  single    0.970  0.020  1.090
 O6A  C08  H13  single    0.930  0.020  1.080
 O6A  C10  H14  single    0.930  0.020  1.080
 O6A  C13  H15  single    0.930  0.020  1.080
 O6A  C15  H16  single    0.930  0.020  1.080
 O6A  C21  H17  single    0.970  0.020  1.090
 O6A  C21  H18  single    0.970  0.020  1.090
 O6A  N35  H19  single    0.860  0.020  1.020
 O6A  C40  H20  single    0.930  0.020  1.080
 O6A  C45  H21  single    0.970  0.020  1.090
 O6A  C47  H22  single    0.970  0.020  1.090
 O6A  C47  H23  single    0.970  0.020  1.090
 O6A  C50  H24  single    0.970  0.020  1.090
 O6A  C50  H25  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
 O6A  H1   C27  N35  107.18  3.000
 O6A  H1   C27  C24  108.78  3.000
 O6A  N35  C27  C24  111.37  3.000
 O6A  H1   C27  C29  108.60  3.000
 O6A  N35  C27  C29  110.88  3.000
 O6A  C24  C27  C29  109.92  3.000
 O6A  H3   C29  H2   107.65  3.000
 O6A  H3   C29  C32  108.76  3.000
 O6A  H2   C29  C32  109.06  3.000
 O6A  H3   C29  C27  110.34  3.000
 O6A  H2   C29  C27  110.13  3.000
 O6A  C32  C29  C27  110.83  3.000
 O6A  S17  C12  C13  119.65  3.000
 O6A  C13  C12  C10  120.73  3.000
 O6A  S17  C12  C10  119.58  3.000
 O6A  H5   C24  H4   107.69  3.000
 O6A  H5   C24  C21  109.72  3.000
 O6A  H4   C24  C21  108.66  3.000
 O6A  H5   C24  C27  109.86  3.000
 O6A  H4   C24  C27  110.24  3.000
 O6A  C21  C24  C27  110.61  3.000
 O6A  H7   C32  H6   107.87  3.000
 O6A  H7   C32  N20  110.62  3.000
 O6A  H6   C32  N20  109.70  3.000
 O6A  H7   C32  C29  109.93  3.000
 O6A  H6   C32  C29  109.30  3.000
 O6A  N20  C32  C29  109.39  3.000
 O6A  H9   N01  H8   105.97  3.000
 O6A  H9   N01  C04  109.86  3.000
 O6A  H8   N01  C04  109.11  3.000
 O6A  C15  C07  C08  118.70  3.000
 O6A  C15  C07  C04  119.31  3.000
 O6A  C08  C07  C04  121.99  3.000
 O6A  H13  C08  C10  119.50  3.000
 O6A  H13  C08  C07  119.63  3.000
 O6A  C10  C08  C07  120.88  3.000
 O6A  H14  C10  C08  119.60  3.000
 O6A  H14  C10  C12  121.02  3.000
 O6A  C08  C10  C12  119.38  3.000
 O6A  H15  C13  C15  119.78  3.000
 O6A  H15  C13  C12  121.11  3.000
 O6A  C15  C13  C12  119.10  3.000
 O6A  H16  C15  C13  119.07  3.000
 O6A  H16  C15  C07  119.72  3.000
 O6A  C13  C15  C07  121.21  3.000
 O6A  C21  N20  S17  116.30  3.000
 O6A  S17  N20  C32  116.68  3.000
 O6A  C21  N20  C32  112.79  3.000
 O6A  H18  C21  H17  107.86  3.000
 O6A  H18  C21  N20  109.88  3.000
 O6A  H17  C21  N20  110.59  3.000
 O6A  H18  C21  C24  109.65  3.000
 O6A  H17  C21  C24  109.37  3.000
 O6A  N20  C21  C24  109.47  3.000
 O6A  H19  N35  C37  118.16  3.000
 O6A  H19  N35  C27  117.62  3.000
 O6A  C37  N35  C27  124.11  3.000
 O6A  C39  C37  O38  119.44  3.000
 O6A  O38  C37  N35  125.31  3.000
 O6A  C39  C37  N35  115.26  3.000
 O6A  N44  C39  C40  111.62  3.000
 O6A  C40  C39  C37  126.25  3.000
 O6A  N44  C39  C37  122.13  3.000
 O6A  H20  C40  C42  128.13  3.000
 O6A  H20  C40  C39  128.50  3.000
 O6A  C42  C40  C39  103.37  3.000
 O6A  C45  C42  O43  118.76  3.000
 O6A  C45  C42  C40  132.35  3.000
 O6A  O43  C42  C40  108.89  3.000
 O6A  N44  O43  C42  110.16  3.000
 O6A  O43  N44  C39  105.95  3.000
 O6A  H21  C45  C50  116.67  3.000
 O6A  H21  C45  C47  116.70  3.000
 O6A  C50  C45  C47   59.11  3.000
 O6A  H21  C45  C42  112.64  3.000
 O6A  C47  C45  C42  121.00  3.000
 O6A  C50  C45  C42  120.96  3.000
 O6A  H23  C47  H22  114.50  3.000
 O6A  H23  C47  C50  118.63  3.000
 O6A  H22  C47  C50  118.33  3.000
 O6A  H23  C47  C45  116.50  3.000
 O6A  H22  C47  C45  117.95  3.000
 O6A  C50  C47  C45   60.46  3.000
 O6A  H25  C50  H24  114.52  3.000
 O6A  H25  C50  C47  118.33  3.000
 O6A  H24  C50  C47  118.63  3.000
 O6A  H25  C50  C45  117.92  3.000
 O6A  H24  C50  C45  116.51  3.000
 O6A  C47  C50  C45   60.43  3.000
 O6A  N20  S17  O19  106.80  3.000
 O6A  O19  S17  O18  119.33  3.000
 O6A  N20  S17  O18  106.97  3.000
 O6A  O19  S17  C12  108.35  3.000
 O6A  N20  S17  C12  106.38  3.000
 O6A  O18  S17  C12  108.31  3.000
 O6A  H12  C04  H11  105.59  3.000
 O6A  H12  C04  C07  107.77  3.000
 O6A  H11  C04  C07  108.04  3.000
 O6A  H12  C04  N01  108.01  3.000
 O6A  H11  C04  N01  114.06  3.000
 O6A  C07  C04  N01  112.94  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
 O6A  CONST_01  C07  C08  C10  C12    0.00   0.0  0
 O6A  CONST_02  C07  C15  C13  C12    0.00   0.0  0
 O6A  CONST_03  C13  C12  C10  C08    0.00   0.0  0
 O6A  CONST_04  C13  C15  C07  C08    0.00   0.0  0
 O6A  CONST_05  C15  C13  C12  C10    0.00   0.0  0
 O6A  CONST_06  C15  C07  C08  C10    0.00   0.0  0
 O6A  CONST_07  C42  O43  N44  C39    0.00   0.0  0
 O6A  CONST_08  O43  C42  C40  C39    0.00   0.0  0
 O6A  CONST_09  N44  O43  C42  C40    0.00   0.0  0
 O6A  CONST_10  O43  N44  C39  C40    0.00   0.0  0
 O6A  CONST_11  N44  C39  C40  C42    0.00   0.0  0
 O6A  CONST_12  C45  C42  C40  C39  180.00   0.0  0
 O6A  CONST_13  C45  C42  O43  N44  180.00   0.0  0
 O6A  CONST_14  C10  C08  C07  C04  180.00   0.0  0
 O6A  CONST_15  C13  C15  C07  C04  180.00   0.0  0
 O6A  CONST_16  S17  C12  C10  C08  180.00   0.0  0
 O6A  CONST_17  S17  C12  C13  C15  180.00   0.0  0
 O6A  CONST_18  O43  N44  C39  C37  180.00   0.0  0
 O6A  CONST_19  C42  C40  C39  C37  180.00   0.0  0
 O6A  CONST_20  H13  C08  C10  C12  180.00   0.0  0
 O6A  CONST_21  H16  C15  C13  C12  180.00   0.0  0
 O6A  CONST_22  H14  C10  C08  C07  180.00   0.0  0
 O6A  CONST_23  H15  C13  C15  C07  180.00   0.0  0
 O6A  CONST_24  H20  C40  C42  O43  180.00   0.0  0
 O6A  CONST_25  C39  C37  N35  C27  180.00   0.0  0
 O6A  CONST_26  O38  C37  N35  C27    0.00   0.0  0
 O6A  CONST_27  H19  N35  C37  C39    0.00   0.0  0
 O6A  Var_01    N20  C21  C24  C27  -56.90  30.0  1
 O6A  Var_02    N20  C32  C29  C27   56.68  30.0  1
 O6A  Var_03    C21  N20  C32  C29  -60.20  30.0  1
 O6A  Var_04    C32  N20  C21  C24   60.43  30.0  1
 O6A  Var_05    C50  C45  C42  C40  144.32  30.0  2
 O6A  Var_06    C47  C50  C45  C42  109.94  30.0  1
 O6A  Var_07    N20  S17  C12  C10  -87.74  30.0  1
 O6A  Var_08    C08  C07  C04  N01  -15.73  30.0  2
 O6A  Var_09    N44  C39  C37  N35    0.14  30.0  2
 O6A  Var_10    H8   N01  C04  C07  171.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 O6A  chir_01  C27  C24  N35  C29  positiv
 O6A  chir_02  C45  C42  C50  C47  both

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
 O6A  plan-1  C37  0.020
 O6A  plan-1  C39  0.020
 O6A  plan-1  C40  0.020
 O6A  plan-1  C42  0.020
 O6A  plan-1  O43  0.020
 O6A  plan-1  N44  0.020
 O6A  plan-1  C45  0.020
 O6A  plan-1  H20  0.020
 O6A  plan-2  C27  0.020
 O6A  plan-2  N35  0.020
 O6A  plan-2  C37  0.020
 O6A  plan-2  O38  0.020
 O6A  plan-2  C39  0.020
 O6A  plan-2  H19  0.020
 O6A  plan-3  C12  0.020
 O6A  plan-3  C07  0.020
 O6A  plan-3  C08  0.020
 O6A  plan-3  C10  0.020
 O6A  plan-3  C13  0.020
 O6A  plan-3  C15  0.020
 O6A  plan-3  H13  0.020
 O6A  plan-3  H14  0.020
 O6A  plan-3  H15  0.020
 O6A  plan-3  H16  0.020
 O6A  plan-3  S17  0.020
 O6A  plan-3  C04  0.020

