# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 13:24:26 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
#
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
 BGW  BGW  '1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid'  ligand  45  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BGW
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
 BGW  C1   C  CH2    0  -0.414   5.5848  -0.2542   0.9002
 BGW  C2   C  CH2    0  -0.278   4.8584  -1.4347   0.2745
 BGW  C11  C  CR16   0  -0.314   0.3276  -2.7047  -1.0317
 BGW  C12  C  CR6    0   0.092   1.2284  -2.2420  -0.0790
 BGW  C13  C  CR16   0  -0.279   0.7322  -1.7278   1.1173
 BGW  C14  C  CR16   0  -0.263  -0.6307  -1.6778   1.3605
 BGW  C15  C  CR6    0   0.241  -1.5021  -2.1522   0.3931
 BGW  C16  C  CH2    0  -0.312   2.7142  -2.3375  -0.3145
 BGW  C18  C  CR16   0  -0.270  -5.8770   2.8937  -0.6549
 BGW  C19  C  CR16   0  -0.256  -6.8589   2.0587  -0.1163
 BGW  C20  C  CR16   0  -0.312  -6.5518   0.7801   0.3152
 BGW  C21  C  CR16   0  -0.277  -4.5651   2.4632  -0.7720
 BGW  C22  C  CR56   0  -0.231  -4.2632   1.1802  -0.3391
 BGW  C23  C  CR56   0   0.341  -5.2384   0.3295   0.2054
 BGW  C25  C  CR5    0   0.309  -3.5337  -1.0178   0.3604
 BGW  N3   N  NT     0  -0.413   3.4314  -1.1837   0.1767
 BGW  C4   C  CH2    0  -0.274   3.1610  -0.0025  -0.6241
 BGW  C5   C  CH2    0  -0.420   3.8325   1.2316  -0.0450
 BGW  C6   C  CH1    0  -0.387   5.3371   1.0243   0.1117
 BGW  C7   C  C      0   0.426   6.0372   2.2719   0.6869
 BGW  O8   O  OC    -1  -0.621   5.7229   3.3674   0.1752
 BGW  O9   O  O      0  -0.604   6.8690   2.1027   1.6009
 BGW  C10  C  CR16   0  -0.267  -1.0418  -2.6652  -0.8054
 BGW  O17  O  O2     0  -0.453  -2.8671  -2.1302   0.6381
 BGW  N24  N  N      0  -0.431  -4.7851  -0.9128   0.5921
 BGW  S26  S  S2     0   0.181  -2.7259   0.3660  -0.3557
 BGW  H1   H  HCH2   0   0.203   5.2407  -0.1285   1.9312
 BGW  H2   H  HCH2   0   0.218   6.6515  -0.4789   0.9492
 BGW  H3   H  HCH2   0   0.178   5.2971  -1.6469  -0.7182
 BGW  H4   H  HCH2   0   0.228   5.0113  -2.3309   0.8822
 BGW  H5   H  HCR6   0   0.261   0.6947  -3.0981  -1.9717
 BGW  H6   H  HCR6   0   0.256   1.4228  -1.3509   1.8604
 BGW  H7   H  HCR6   0   0.281  -1.0116  -1.2806   2.2929
 BGW  H8   H  HCH2   0   0.254   3.0879  -3.2214   0.2131
 BGW  H9   H  HCH2   0   0.210   2.9015  -2.5246  -1.3861
 BGW  H12  H  HCR6   0   0.265  -7.3120   0.1323   0.7320
 BGW  H13  H  HCR6   0   0.275  -3.8035   3.1089  -1.1887
 BGW  H15  H  HCH2   0   0.181   3.5030  -0.1504  -1.6657
 BGW  H16  H  HCH2   0   0.232   2.0805   0.1532  -0.6705
 BGW  H17  H  HCH2   0   0.222   3.6311   2.0850  -0.6932
 BGW  H18  H  HCH2   0   0.206   3.3860   1.4540   0.9304
 BGW  H19  H  HCH1   0   0.211   5.7446   0.8728  -0.9001
 BGW  H21  H  HCR6   0   0.279  -1.7364  -3.0288  -1.5519
 BGW  H10  H  HCR6   0   0.264  -6.1415   3.8886  -0.9868
 BGW  H11  H  HCR6   0   0.262  -7.8769   2.4166  -0.0366

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
 BGW  C13  C14  aromatic  1.385  0.020  1.385
 BGW  C13  C12  aromatic  1.394  0.020  1.394
 BGW  C16  C12  single    1.507  0.020  1.507
 BGW  C16  N3   single    1.445  0.020  1.445
 BGW  C14  C15  aromatic  1.386  0.020  1.386
 BGW  C2   N3   single    1.452  0.020  1.452
 BGW  C2   C1   single    1.521  0.020  1.521
 BGW  C12  C11  aromatic  1.390  0.020  1.390
 BGW  N3   C4   single    1.452  0.020  1.452
 BGW  C1   C6   single    1.522  0.020  1.522
 BGW  C15  O17  single    1.387  0.020  1.387
 BGW  C15  C10  aromatic  1.383  0.020  1.383
 BGW  C11  C10  aromatic  1.389  0.020  1.389
 BGW  C4   C5   single    1.520  0.020  1.520
 BGW  C5   C6   single    1.527  0.020  1.527
 BGW  O17  C25  single    1.326  0.020  1.326
 BGW  C6   C7   single    1.542  0.020  1.542
 BGW  C25  N24  aromatic  1.277  0.020  1.277
 BGW  C25  S26  aromatic  1.755  0.020  1.755
 BGW  N24  C23  aromatic  1.378  0.020  1.378
 BGW  C7   O9   deloc     1.247  0.020  1.247
 BGW  C7   O8   deloc     1.249  0.020  1.249
 BGW  S26  C22  aromatic  1.740  0.020  1.740
 BGW  C23  C20  aromatic  1.393  0.020  1.393
 BGW  C23  C22  aromatic  1.404  0.020  1.404
 BGW  C20  C19  aromatic  1.384  0.020  1.384
 BGW  C22  C21  aromatic  1.387  0.020  1.387
 BGW  C19  C18  aromatic  1.397  0.020  1.397
 BGW  C21  C18  aromatic  1.386  0.020  1.386
 BGW  C1   H1   single    0.970  0.020  1.090
 BGW  C1   H2   single    0.970  0.020  1.090
 BGW  C2   H3   single    0.970  0.020  1.090
 BGW  C2   H4   single    0.970  0.020  1.090
 BGW  C11  H5   single    0.930  0.020  1.080
 BGW  C13  H6   single    0.930  0.020  1.080
 BGW  C14  H7   single    0.930  0.020  1.080
 BGW  C16  H8   single    0.970  0.020  1.090
 BGW  C16  H9   single    0.970  0.020  1.090
 BGW  C18  H10  single    0.930  0.020  1.080
 BGW  C19  H11  single    0.930  0.020  1.080
 BGW  C20  H12  single    0.930  0.020  1.080
 BGW  C21  H13  single    0.930  0.020  1.080
 BGW  C4   H15  single    0.970  0.020  1.090
 BGW  C4   H16  single    0.970  0.020  1.090
 BGW  C5   H17  single    0.970  0.020  1.090
 BGW  C5   H18  single    0.970  0.020  1.090
 BGW  C6   H19  single    0.970  0.020  1.090
 BGW  C10  H21  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
 BGW  H2   C1   H1   106.78  3.000
 BGW  H2   C1   C6   110.81  3.000
 BGW  H1   C1   C6   109.91  3.000
 BGW  H2   C1   C2   109.00  3.000
 BGW  H1   C1   C2   109.06  3.000
 BGW  C6   C1   C2   111.17  3.000
 BGW  H4   C2   H3   106.63  3.000
 BGW  H4   C2   N3   108.45  3.000
 BGW  H3   C2   N3   111.25  3.000
 BGW  H4   C2   C1   109.93  3.000
 BGW  H3   C2   C1   109.20  3.000
 BGW  N3   C2   C1   111.28  3.000
 BGW  H5   C11  C10  119.08  3.000
 BGW  H5   C11  C12  119.73  3.000
 BGW  C10  C11  C12  121.19  3.000
 BGW  C16  C12  C13  120.56  3.000
 BGW  C16  C12  C11  120.70  3.000
 BGW  C13  C12  C11  118.71  3.000
 BGW  H6   C13  C14  119.65  3.000
 BGW  H6   C13  C12  119.39  3.000
 BGW  C14  C13  C12  120.96  3.000
 BGW  H7   C14  C15  120.37  3.000
 BGW  H7   C14  C13  120.70  3.000
 BGW  C15  C14  C13  118.93  3.000
 BGW  O17  C15  C10  119.13  3.000
 BGW  C10  C15  C14  121.52  3.000
 BGW  O17  C15  C14  119.35  3.000
 BGW  H9   C16  H8   105.85  3.000
 BGW  H9   C16  N3   112.42  3.000
 BGW  H8   C16  N3   108.15  3.000
 BGW  H9   C16  C12  109.25  3.000
 BGW  H8   C16  C12  108.19  3.000
 BGW  N3   C16  C12  112.68  3.000
 BGW  H10  C18  C21  119.43  3.000
 BGW  H10  C18  C19  119.75  3.000
 BGW  C21  C18  C19  120.82  3.000
 BGW  H11  C19  C20  119.43  3.000
 BGW  H11  C19  C18  119.48  3.000
 BGW  C20  C19  C18  121.09  3.000
 BGW  H12  C20  C23  119.94  3.000
 BGW  H12  C20  C19  121.14  3.000
 BGW  C23  C20  C19  118.92  3.000
 BGW  H13  C21  C22  121.26  3.000
 BGW  H13  C21  C18  120.90  3.000
 BGW  C22  C21  C18  117.84  3.000
 BGW  S26  C22  C23  109.51  3.000
 BGW  C23  C22  C21  122.02  3.000
 BGW  S26  C22  C21  128.47  3.000
 BGW  N24  C23  C22  115.25  3.000
 BGW  C22  C23  C20  119.31  3.000
 BGW  N24  C23  C20  125.43  3.000
 BGW  S26  C25  N24  117.40  3.000
 BGW  S26  C25  O17  121.02  3.000
 BGW  N24  C25  O17  121.57  3.000
 BGW  C4   N3   C16  111.69  3.000
 BGW  C4   N3   C2   111.14  3.000
 BGW  C16  N3   C2   111.88  3.000
 BGW  H16  C4   H15  106.54  3.000
 BGW  H16  C4   C5   109.73  3.000
 BGW  H15  C4   C5   109.32  3.000
 BGW  H16  C4   N3   108.86  3.000
 BGW  H15  C4   N3   110.66  3.000
 BGW  C5   C4   N3   111.60  3.000
 BGW  H18  C5   H17  107.16  3.000
 BGW  H18  C5   C6   109.74  3.000
 BGW  H17  C5   C6   110.44  3.000
 BGW  H18  C5   C4   108.91  3.000
 BGW  H17  C5   C4   109.12  3.000
 BGW  C6   C5   C4   111.36  3.000
 BGW  H19  C6   C7   106.62  3.000
 BGW  H19  C6   C5   106.80  3.000
 BGW  C7   C6   C5   112.07  3.000
 BGW  H19  C6   C1   107.47  3.000
 BGW  C7   C6   C1   114.36  3.000
 BGW  C5   C6   C1   109.12  3.000
 BGW  O9   C7   O8   125.93  3.000
 BGW  O8   C7   C6   116.26  3.000
 BGW  O9   C7   C6   117.80  3.000
 BGW  H21  C10  C15  120.58  3.000
 BGW  H21  C10  C11  120.72  3.000
 BGW  C15  C10  C11  118.70  3.000
 BGW  C25  O17  C15  118.10  3.000
 BGW  C25  N24  C23  110.22  3.000
 BGW  C25  S26  C22   87.61  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
 BGW  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 BGW  CONST_02  C14  C15  C10  C11     0.00   0.0  0
 BGW  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 BGW  CONST_04  C15  C10  C11  C12     0.00   0.0  0
 BGW  CONST_05  C10  C15  C14  C13     0.00   0.0  0
 BGW  CONST_06  C10  C11  C12  C13     0.00   0.0  0
 BGW  CONST_07  C23  C20  C19  C18     0.00   0.0  0
 BGW  CONST_08  S26  C22  C21  C18   180.00   0.0  0
 BGW  CONST_09  C23  C22  C21  C18     0.00   0.0  0
 BGW  CONST_10  N24  C23  C20  C19   180.00   0.0  0
 BGW  CONST_11  C22  C23  C20  C19     0.00   0.0  0
 BGW  CONST_12  C22  C21  C18  C19     0.00   0.0  0
 BGW  CONST_13  C25  N24  C23  C20   180.00   0.0  0
 BGW  CONST_14  S26  C22  C23  C20   180.00   0.0  0
 BGW  CONST_15  C21  C22  C23  C20     0.00   0.0  0
 BGW  CONST_16  C21  C18  C19  C20     0.00   0.0  0
 BGW  CONST_17  C25  S26  C22  C21   180.00   0.0  0
 BGW  CONST_18  N24  C23  C22  C21   180.00   0.0  0
 BGW  CONST_19  N24  C25  S26  C22     0.00   0.0  0
 BGW  CONST_20  C25  N24  C23  C22     0.00   0.0  0
 BGW  CONST_21  S26  C25  N24  C23     0.00   0.0  0
 BGW  CONST_22  C25  S26  C22  C23     0.00   0.0  0
 BGW  CONST_23  S26  C22  C23  N24     0.00   0.0  0
 BGW  CONST_24  O17  C15  C10  C11   180.00   0.0  0
 BGW  CONST_25  O17  C15  C14  C13   180.00   0.0  0
 BGW  CONST_26  C16  C12  C13  C14   180.00   0.0  0
 BGW  CONST_27  C10  C11  C12  C16   180.00   0.0  0
 BGW  CONST_28  O17  C25  S26  C22   180.00   0.0  0
 BGW  CONST_29  O17  C25  N24  C23   180.00   0.0  0
 BGW  CONST_30  H6   C13  C12  C11   180.00   0.0  0
 BGW  CONST_31  H7   C14  C13  C12   180.00   0.0  0
 BGW  CONST_32  H21  C10  C11  C12   180.00   0.0  0
 BGW  CONST_33  H5   C11  C12  C13   180.00   0.0  0
 BGW  CONST_34  H12  C20  C19  C18   180.00   0.0  0
 BGW  CONST_35  H13  C21  C18  C19   180.00   0.0  0
 BGW  CONST_36  H10  C18  C19  C20   180.00   0.0  0
 BGW  CONST_37  H11  C19  C18  C21   180.00   0.0  0
 BGW  Var_01    C4   N3   C2   C1     59.09  30.0  1
 BGW  Var_02    C5   C4   N3   C2    -58.57  30.0  1
 BGW  Var_03    C6   C1   C2   N3    -57.18  30.0  1
 BGW  Var_04    C6   C5   C4   N3     55.97  30.0  1
 BGW  Var_05    C12  C16  N3   C2    164.56  30.0  2
 BGW  Var_06    N3   C16  C12  C11   141.81  30.0  2
 BGW  Var_07    N24  C25  O17  C15  -178.16  30.0  2
 BGW  Var_08    C10  C15  O17  C25   -95.05  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
 BGW  chir_01  C6  C1  C5  C7  negativ

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
 BGW  plan-1  C11  0.020
 BGW  plan-1  C12  0.020
 BGW  plan-1  C13  0.020
 BGW  plan-1  C14  0.020
 BGW  plan-1  C15  0.020
 BGW  plan-1  C16  0.020
 BGW  plan-1  C10  0.020
 BGW  plan-1  O17  0.020
 BGW  plan-1  H5   0.020
 BGW  plan-1  H6   0.020
 BGW  plan-1  H7   0.020
 BGW  plan-1  H21  0.020
 BGW  plan-2  C18  0.020
 BGW  plan-2  C19  0.020
 BGW  plan-2  C20  0.020
 BGW  plan-2  C21  0.020
 BGW  plan-2  C22  0.020
 BGW  plan-2  C23  0.020
 BGW  plan-2  C25  0.020
 BGW  plan-2  O17  0.020
 BGW  plan-2  N24  0.020
 BGW  plan-2  S26  0.020
 BGW  plan-2  H12  0.020
 BGW  plan-2  H13  0.020
 BGW  plan-2  H10  0.020
 BGW  plan-2  H11  0.020
 BGW  plan-3  C6   0.020
 BGW  plan-3  C7   0.020
 BGW  plan-3  O8   0.020
 BGW  plan-3  O9   0.020

