# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 02:34:37 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
#
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
 65R  65R  2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide  ligand  59  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_65R
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
 65R  C4   C  CR16  0  -0.400   -1.3015  -1.3196  -0.4094
 65R  C5   C  CR6   0   0.403   -2.5293  -1.5770   0.2045
 65R  C6   C  CR16  0  -0.394   -2.6771  -2.7131   0.9965
 65R  C8   C  CH2   0  -0.168   -4.8104  -0.9376   0.4688
 65R  C10  C  CH2   0  -0.416   -7.1618  -0.0743   0.4463
 65R  C13  C  CH2   0  -0.290   -9.2153   2.6169  -1.4682
 65R  C15  C  CH2   0  -0.293  -10.4813   1.9177   0.4476
 65R  C21  C  CR5   0   0.300    4.2525  -0.1759   0.0416
 65R  C24  C  CR15  0  -0.586    5.6900   1.1395   1.4474
 65R  C26  C  CR6   0   0.146    7.5978   1.0122  -0.1961
 65R  C28  C  CR16  0  -0.060    9.7509   2.0387   0.0294
 65R  C1   C  CR16  0  -0.228   -1.5953  -3.5708   1.1621
 65R  C2   C  CR16  0  -0.323   -0.3786  -3.3160   0.5531
 65R  C3   C  CR6   0   0.164   -0.2303  -2.1817  -0.2431
 65R  O7   O  O2    0  -0.479   -3.5055  -0.6789  -0.0266
 65R  C9   C  CH2   0  -0.466   -5.7178   0.1958   0.0386
 65R  C11  C  CH1   0  -0.234   -8.1115   1.0957   0.2033
 65R  C12  C  CH2   0  -0.421   -8.1987   1.5016  -1.2679
 65R  N14  N  NH1   0  -0.595  -10.5174   2.2039  -0.9757
 65R  C16  C  CH2   0  -0.411   -9.5139   0.7758   0.7211
 65R  C18  C  C     0   0.582    2.0087  -1.0824  -0.0307
 65R  O19  O  O     0  -0.438    1.7095  -0.6236   1.0525
 65R  N20  N  NH1   0  -0.700    3.2492  -0.8881  -0.5626
 65R  N22  N  N     0  -0.448    5.4063  -0.0220  -0.5161
 65R  C23  C  CR5   0   0.387    6.2389   0.7274   0.2729
 65R  S25  S  S2    0   0.261    4.0725   0.5796   1.5899
 65R  C27  C  CR16  0  -0.398    8.4818   1.8089   0.5307
 65R  N29  N  N     0  -0.409   10.1933   1.5410  -1.1213
 65R  C30  C  CR16  0  -0.058    9.3512   0.7829  -1.8131
 65R  C31  C  CR16  0  -0.365    8.0603   0.4910  -1.4028
 65R  H1   H  HCR6  0   0.256   -1.2009  -0.4363  -1.0301
 65R  H2   H  HCR6  0   0.277   -3.6142  -2.9461   1.4835
 65R  H3   H  HCH2  0   0.219   -5.1794  -1.8933   0.0770
 65R  H4   H  HCH2  0   0.220   -4.7977  -1.0138   1.5623
 65R  H5   H  HCH2  0   0.215   -7.5336  -0.9565  -0.0877
 65R  H6   H  HCH2  0   0.222   -7.1947  -0.3296   1.5114
 65R  H8   H  HCH2  0   0.228   -9.2997   2.8608  -2.5294
 65R  H9   H  HCH2  0   0.182  -10.1727   2.7926   1.0449
 65R  H10  H  HCH2  0   0.227  -11.4861   1.6475   0.7799
 65R  H13  H  HCR5  0   0.304    6.1359   1.7290   2.2326
 65R  H14  H  HCR6  0   0.266   10.4427   2.6592   0.5878
 65R  H15  H  HCR6  0   0.259   -1.7155  -4.4527   1.7781
 65R  H16  H  HCR6  0   0.249    0.4508  -3.9989   0.6887
 65R  H17  H  HCH2  0   0.229   -5.3736   1.1299   0.4933
 65R  H18  H  HCH2  0   0.234   -5.6455   0.3207  -1.0448
 65R  H19  H  HCH1  0   0.206   -7.7357   1.9610   0.7682
 65R  H20  H  HCH2  0   0.207   -8.4923   0.6319  -1.8669
 65R  H21  H  HCH2  0   0.230   -7.2277   1.8341  -1.6413
 65R  H22  H  HNH1  0   0.349  -11.1930   2.9352  -1.1551
 65R  H24  H  HCH2  0   0.224   -9.4828   0.5666   1.7937
 65R  H25  H  HCH2  0   0.208   -9.8814  -0.1315   0.2288
 65R  H26  H  HNH1  0   0.433    3.4780  -1.2868  -1.4628
 65R  H27  H  HCR6  0   0.261    8.2013   2.2548   1.4755
 65R  H28  H  HCR6  0   0.265    9.7190   0.3799  -2.7503
 65R  H29  H  HCR6  0   0.268    7.4284  -0.1356  -2.0161
 65R  C17  C  CH2   0  -0.708    1.0810  -1.8896  -0.9078
 65R  H7   H  HCH2  0   0.182   -8.8445   3.5241  -0.9615
 65R  H11  H  HCH2  0   0.309    1.5876  -2.8164  -1.1909
 65R  H12  H  HCH2  0   0.314    0.9313  -1.3344  -1.8386

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
 65R  C28  N29  aromatic  1.329  0.020  1.329
 65R  C28  C27  aromatic  1.384  0.020  1.384
 65R  N29  C30  aromatic  1.328  0.020  1.328
 65R  C27  C26  aromatic  1.394  0.020  1.394
 65R  C30  C31  aromatic  1.386  0.020  1.386
 65R  C26  C31  aromatic  1.393  0.020  1.393
 65R  C26  C23  single    1.465  0.020  1.465
 65R  C24  C23  aromatic  1.360  0.020  1.360
 65R  C24  S25  aromatic  1.718  0.020  1.718
 65R  C23  N22  aromatic  1.370  0.020  1.370
 65R  S25  C21  aromatic  1.732  0.020  1.732
 65R  N22  C21  aromatic  1.291  0.020  1.291
 65R  C21  N20  single    1.371  0.020  1.371
 65R  N20  C18  single    1.364  0.020  1.364
 65R  O19  C18  double    1.214  0.020  1.214
 65R  C18  C17  single    1.510  0.020  1.510
 65R  C17  C3   single    1.499  0.020  1.499
 65R  C3   C4   aromatic  1.385  0.020  1.385
 65R  C3   C2   aromatic  1.394  0.020  1.394
 65R  C4   C5   aromatic  1.397  0.020  1.397
 65R  C2   C1   aromatic  1.384  0.020  1.384
 65R  C5   O7   single    1.346  0.020  1.346
 65R  C5   C6   aromatic  1.393  0.020  1.393
 65R  C1   C6   aromatic  1.390  0.020  1.390
 65R  O7   C8   single    1.420  0.020  1.420
 65R  C9   C8   single    1.514  0.020  1.514
 65R  C9   C10  single    1.525  0.020  1.525
 65R  C12  C13  single    1.522  0.020  1.522
 65R  C12  C11  single    1.529  0.020  1.529
 65R  C13  N14  single    1.452  0.020  1.452
 65R  C10  C11  single    1.526  0.020  1.526
 65R  C11  C16  single    1.529  0.020  1.529
 65R  N14  C15  single    1.452  0.020  1.452
 65R  C16  C15  single    1.521  0.020  1.521
 65R  C4   H1   single    0.930  0.020  1.080
 65R  C6   H2   single    0.930  0.020  1.080
 65R  C8   H3   single    0.970  0.020  1.090
 65R  C8   H4   single    0.970  0.020  1.090
 65R  C10  H5   single    0.970  0.020  1.090
 65R  C10  H6   single    0.970  0.020  1.090
 65R  C13  H7   single    0.970  0.020  1.090
 65R  C13  H8   single    0.970  0.020  1.090
 65R  C15  H9   single    0.970  0.020  1.090
 65R  C15  H10  single    0.970  0.020  1.090
 65R  C17  H11  single    0.970  0.020  1.090
 65R  C17  H12  single    0.970  0.020  1.090
 65R  C24  H13  single    0.930  0.020  1.080
 65R  C28  H14  single    0.930  0.020  1.080
 65R  C1   H15  single    0.930  0.020  1.080
 65R  C2   H16  single    0.930  0.020  1.080
 65R  C9   H17  single    0.970  0.020  1.090
 65R  C9   H18  single    0.970  0.020  1.090
 65R  C11  H19  single    0.970  0.020  1.090
 65R  C12  H20  single    0.970  0.020  1.090
 65R  C12  H21  single    0.970  0.020  1.090
 65R  N14  H22  single    0.890  0.020  1.040
 65R  C16  H24  single    0.970  0.020  1.090
 65R  C16  H25  single    0.970  0.020  1.090
 65R  N20  H26  single    0.860  0.020  1.020
 65R  C27  H27  single    0.930  0.020  1.080
 65R  C30  H28  single    0.930  0.020  1.080
 65R  C31  H29  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
 65R  H1   C4   C3   120.27  3.000
 65R  H1   C4   C5   118.90  3.000
 65R  C3   C4   C5   120.83  3.000
 65R  O7   C5   C6   124.39  3.000
 65R  C6   C5   C4   119.57  3.000
 65R  O7   C5   C4   116.04  3.000
 65R  H2   C6   C1   119.18  3.000
 65R  H2   C6   C5   121.58  3.000
 65R  C1   C6   C5   119.23  3.000
 65R  H4   C8   H3   107.44  3.000
 65R  H4   C8   C9   110.02  3.000
 65R  H3   C8   C9   110.43  3.000
 65R  H4   C8   O7   110.50  3.000
 65R  H3   C8   O7   110.08  3.000
 65R  C9   C8   O7   108.38  3.000
 65R  H6   C10  H5   106.01  3.000
 65R  H6   C10  C11  108.34  3.000
 65R  H5   C10  C11  109.17  3.000
 65R  H6   C10  C9   109.25  3.000
 65R  H5   C10  C9   109.48  3.000
 65R  C11  C10  C9   114.26  3.000
 65R  H8   C13  H7   106.77  3.000
 65R  H8   C13  N14  108.89  3.000
 65R  H7   C13  N14  112.30  3.000
 65R  H8   C13  C12  110.06  3.000
 65R  H7   C13  C12  108.52  3.000
 65R  N14  C13  C12  110.23  3.000
 65R  H10  C15  H9   106.79  3.000
 65R  H10  C15  C16  110.16  3.000
 65R  H9   C15  C16  108.66  3.000
 65R  H10  C15  N14  108.91  3.000
 65R  H9   C15  N14  112.41  3.000
 65R  C16  C15  N14  109.87  3.000
 65R  S25  C21  N22  115.28  3.000
 65R  N22  C21  N20  121.72  3.000
 65R  S25  C21  N20  122.99  3.000
 65R  H13  C24  S25  120.48  3.000
 65R  H13  C24  C23  128.86  3.000
 65R  S25  C24  C23  110.66  3.000
 65R  C31  C26  C27  117.04  3.000
 65R  C31  C26  C23  120.81  3.000
 65R  C27  C26  C23  122.15  3.000
 65R  H14  C28  N29  116.60  3.000
 65R  H14  C28  C27  119.58  3.000
 65R  N29  C28  C27  123.82  3.000
 65R  H15  C1   C2   119.87  3.000
 65R  H15  C1   C6   118.95  3.000
 65R  C2   C1   C6   121.19  3.000
 65R  H16  C2   C3   120.22  3.000
 65R  H16  C2   C1   120.13  3.000
 65R  C3   C2   C1   119.65  3.000
 65R  C2   C3   C17  120.33  3.000
 65R  C2   C3   C4   119.53  3.000
 65R  C17  C3   C4   120.14  3.000
 65R  C8   O7   C5   119.01  3.000
 65R  H18  C9   H17  107.07  3.000
 65R  H18  C9   C10  110.37  3.000
 65R  H17  C9   C10  109.75  3.000
 65R  H18  C9   C8   109.12  3.000
 65R  H17  C9   C8   109.41  3.000
 65R  C10  C9   C8   111.04  3.000
 65R  H19  C11  C16  107.71  3.000
 65R  H19  C11  C12  107.76  3.000
 65R  C16  C11  C12  109.22  3.000
 65R  H19  C11  C10  107.99  3.000
 65R  C16  C11  C10  110.88  3.000
 65R  C12  C11  C10  113.10  3.000
 65R  H21  C12  H20  107.02  3.000
 65R  H21  C12  C11  111.05  3.000
 65R  H20  C12  C11  109.31  3.000
 65R  H21  C12  C13  109.01  3.000
 65R  H20  C12  C13  109.30  3.000
 65R  C11  C12  C13  111.06  3.000
 65R  H22  N14  C15  109.44  3.000
 65R  H22  N14  C13  109.45  3.000
 65R  C15  N14  C13  111.48  3.000
 65R  H25  C16  H24  106.97  3.000
 65R  H25  C16  C11  109.20  3.000
 65R  H24  C16  C11  110.26  3.000
 65R  H25  C16  C15  109.11  3.000
 65R  H24  C16  C15  109.75  3.000
 65R  C11  C16  C15  111.43  3.000
 65R  N20  C18  O19  121.24  3.000
 65R  O19  C18  C17  124.66  3.000
 65R  N20  C18  C17  114.10  3.000
 65R  H26  N20  C18  119.81  3.000
 65R  H26  N20  C21  115.58  3.000
 65R  C18  N20  C21  124.61  3.000
 65R  C23  N22  C21  111.08  3.000
 65R  N22  C23  C26  119.04  3.000
 65R  N22  C23  C24  114.69  3.000
 65R  C26  C23  C24  126.27  3.000
 65R  C24  S25  C21   88.29  3.000
 65R  H27  C27  C28  119.06  3.000
 65R  H27  C27  C26  121.76  3.000
 65R  C28  C27  C26  119.18  3.000
 65R  C30  N29  C28  116.99  3.000
 65R  H28  C30  C31  119.58  3.000
 65R  H28  C30  N29  116.58  3.000
 65R  C31  C30  N29  123.84  3.000
 65R  H29  C31  C30  119.91  3.000
 65R  H29  C31  C26  120.95  3.000
 65R  C30  C31  C26  119.14  3.000
 65R  H12  C17  H11  105.85  3.000
 65R  H12  C17  C18  107.87  3.000
 65R  H11  C17  C18  108.59  3.000
 65R  H12  C17  C3   110.88  3.000
 65R  H11  C17  C3   110.79  3.000
 65R  C18  C17  C3   112.58  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
 65R  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 65R  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 65R  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 65R  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 65R  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 65R  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 65R  CONST_07  C23  C24  S25  C21     0.00   0.0  0
 65R  CONST_08  C26  C23  N22  C21   180.00   0.0  0
 65R  CONST_09  C24  C23  N22  C21     0.00   0.0  0
 65R  CONST_10  C27  C26  C23  C24     0.00   0.0  0
 65R  CONST_11  C31  C26  C23  C24   180.00   0.0  0
 65R  CONST_12  N22  C21  S25  C24     0.00   0.0  0
 65R  CONST_13  N29  C28  C27  C26     0.00   0.0  0
 65R  CONST_14  N29  C30  C31  C26     0.00   0.0  0
 65R  CONST_15  S25  C24  C23  C26   180.00   0.0  0
 65R  CONST_16  C31  C30  N29  C28     0.00   0.0  0
 65R  CONST_17  C31  C26  C27  C28     0.00   0.0  0
 65R  CONST_18  C23  C26  C27  C28   180.00   0.0  0
 65R  CONST_19  C27  C26  C23  N22   180.00   0.0  0
 65R  CONST_20  C31  C26  C23  N22     0.00   0.0  0
 65R  CONST_21  S25  C24  C23  N22     0.00   0.0  0
 65R  CONST_22  C30  C31  C26  C23   180.00   0.0  0
 65R  CONST_23  S25  C21  N22  C23     0.00   0.0  0
 65R  CONST_24  C30  N29  C28  C27     0.00   0.0  0
 65R  CONST_25  C30  C31  C26  C27     0.00   0.0  0
 65R  CONST_26  C17  C3   C4   C5    180.00   0.0  0
 65R  CONST_27  C1   C2   C3   C17   180.00   0.0  0
 65R  CONST_28  N20  C21  S25  C24   180.00   0.0  0
 65R  CONST_29  O7   C5   C6   C1    180.00   0.0  0
 65R  CONST_30  O7   C5   C4   C3    180.00   0.0  0
 65R  CONST_31  C23  N22  C21  N20   180.00   0.0  0
 65R  CONST_32  H16  C2   C3   C4    180.00   0.0  0
 65R  CONST_33  H2   C6   C5   C4    180.00   0.0  0
 65R  CONST_34  H15  C1   C6   C5    180.00   0.0  0
 65R  CONST_35  H1   C4   C5   C6    180.00   0.0  0
 65R  CONST_36  H13  C24  S25  C21   180.00   0.0  0
 65R  CONST_37  H14  C28  C27  C26   180.00   0.0  0
 65R  CONST_38  H28  C30  C31  C26   180.00   0.0  0
 65R  CONST_39  H27  C27  C26  C23     0.00   0.0  0
 65R  CONST_40  H29  C31  C26  C23     0.00   0.0  0
 65R  CONST_41  S25  C21  N20  C18     0.00   0.0  0
 65R  CONST_42  N22  C21  N20  C18   180.00   0.0  0
 65R  CONST_43  H26  N20  C21  N22     0.00   0.0  0
 65R  CONST_44  C21  N20  C18  C17   180.00   0.0  0
 65R  CONST_45  O19  C18  N20  C21     0.00   0.0  0
 65R  Var_01    C16  C15  N14  C13   -61.30  30.0  1
 65R  Var_02    C12  C13  N14  C15    61.51  30.0  1
 65R  Var_03    N14  C13  C12  C11   -57.15  30.0  1
 65R  Var_04    N14  C15  C16  C11    57.17  30.0  1
 65R  Var_05    C18  C17  C3   C4     91.39  30.0  3
 65R  Var_06    C9   C8   O7   C5   -178.27  30.0  3
 65R  Var_07    C11  C10  C9   C8    172.83  30.0  3
 65R  Var_08    N20  C18  C17  C3    175.12  30.0  1
 65R  Var_09    O7   C8   C9   C10   175.56  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
 65R  chir_01  C11  C12  C10  C16  positiv

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
 65R  plan-1  C21  0.020
 65R  plan-1  C24  0.020
 65R  plan-1  C26  0.020
 65R  plan-1  N20  0.020
 65R  plan-1  N22  0.020
 65R  plan-1  C23  0.020
 65R  plan-1  S25  0.020
 65R  plan-1  H13  0.020
 65R  plan-2  C26  0.020
 65R  plan-2  C28  0.020
 65R  plan-2  C23  0.020
 65R  plan-2  C27  0.020
 65R  plan-2  N29  0.020
 65R  plan-2  C30  0.020
 65R  plan-2  C31  0.020
 65R  plan-2  H14  0.020
 65R  plan-2  H27  0.020
 65R  plan-2  H28  0.020
 65R  plan-2  H29  0.020
 65R  plan-3  C4   0.020
 65R  plan-3  C5   0.020
 65R  plan-3  C6   0.020
 65R  plan-3  C1   0.020
 65R  plan-3  C2   0.020
 65R  plan-3  C3   0.020
 65R  plan-3  O7   0.020
 65R  plan-3  H1   0.020
 65R  plan-3  H2   0.020
 65R  plan-3  H15  0.020
 65R  plan-3  H16  0.020
 65R  plan-3  C17  0.020
 65R  plan-4  C21  0.020
 65R  plan-4  C18  0.020
 65R  plan-4  O19  0.020
 65R  plan-4  N20  0.020
 65R  plan-4  H26  0.020
 65R  plan-4  C17  0.020

