# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:30:55 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
#
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
 37V  37V  '{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid'  ligand  37  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37V
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
 37V  N1   N  NH1    0  -0.619   0.3127  -1.3675  -2.0332
 37V  C3   C  CH2    0  -0.361   1.6584  -1.0808  -2.4572
 37V  C4   C  CR5    0   0.057   2.4644  -0.4088  -1.3830
 37V  S5   S  S2     0   0.252   1.6746   0.0671   0.0889
 37V  C6   C  CR5    0  -0.238   3.1833   0.7179   0.6274
 37V  C7   C  C1     0  -0.285   3.4797   1.3604   1.8258
 37V  C8   C  C1     0  -0.267   4.7792   1.7897   2.0268
 37V  C9   C  C1     0  -0.260   5.7652   1.5873   1.0533
 37V  C10  C  C1     0  -0.317   5.4682   0.9553  -0.1389
 37V  C12  C  CR5    0   0.330   4.1626   0.5134  -0.3609
 37V  N13  N  N      0  -0.415   3.7151  -0.1253  -1.4947
 37V  C19  C  C      0   0.500  -0.6687  -0.4450  -2.0182
 37V  O20  O  O      0  -0.458  -0.5161   0.7038  -2.3922
 37V  C21  C  CR6    0  -0.195  -1.9823  -0.9659  -1.5211
 37V  C22  C  CR16   0  -0.226  -2.8097  -1.6725  -2.3781
 37V  C24  C  CR16   0  -0.441  -4.0527  -2.1380  -1.9685
 37V  C26  C  CR6    0   0.557  -4.4277  -1.8740  -0.6696
 37V  F27  F  F      0  -0.314  -5.6215  -2.3072  -0.2380
 37V  C28  C  CR16   0  -0.545  -3.6317  -1.1825   0.2254
 37V  C30  C  CR6    0   0.421  -2.3896  -0.7145  -0.2025
 37V  O31  O  O2     0  -0.445  -1.5358  -0.0413   0.5759
 37V  C32  C  CH2    0  -0.335  -1.8460   0.0852   1.9566
 37V  C33  C  C      0   0.404  -0.7492   0.8255   2.7413
 37V  O34  O  OC    -1  -0.615  -0.9426   0.8089   3.9714
 37V  O36  O  O      0  -0.561   0.1753   1.3728   2.1215
 37V  H1   H  HNH1   0   0.418   0.1126  -2.2908  -1.6843
 37V  H2   H  HCH2   0   0.300   2.1393  -2.0176  -2.7371
 37V  H3   H  HCH2   0   0.287   1.6480  -0.4471  -3.3460
 37V  H4   H  H      0   0.267   2.7089   1.5256   2.5661
 37V  H5   H  H      0   0.258   5.0373   2.2932   2.9493
 37V  H6   H  H      0   0.258   6.7735   1.9343   1.2376
 37V  H7   H  H      0   0.259   6.2268   0.8007  -0.8954
 37V  H8   H  HCR6   0   0.276  -2.4835  -1.8677  -3.3917
 37V  H9   H  HCR6   0   0.280  -4.6980  -2.6886  -2.6387
 37V  H10  H  HCR6   0   0.304  -3.9946  -1.0214   1.2309
 37V  H11  H  HCH2   0   0.237  -2.7860   0.6366   2.0835
 37V  H12  H  HCH2   0   0.233  -1.9925  -0.9067   2.3979

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
 37V  C9   C8   aromatic  1.400  0.020  1.400
 37V  C9   C10  aromatic  1.382  0.020  1.382
 37V  C8   C7   aromatic  1.383  0.020  1.383
 37V  C10  C12  aromatic  1.396  0.020  1.396
 37V  C7   C6   aromatic  1.392  0.020  1.392
 37V  C12  C6   aromatic  1.406  0.020  1.406
 37V  C12  N13  aromatic  1.376  0.020  1.376
 37V  C6   S5   aromatic  1.729  0.020  1.729
 37V  N13  C4   aromatic  1.287  0.020  1.287
 37V  S5   C4   aromatic  1.737  0.020  1.737
 37V  C4   C3   single    1.502  0.020  1.502
 37V  O20  C19  double    1.218  0.020  1.218
 37V  C3   N1   single    1.440  0.020  1.440
 37V  C19  N1   single    1.347  0.020  1.347
 37V  C19  C21  single    1.498  0.020  1.498
 37V  C22  C21  aromatic  1.385  0.020  1.385
 37V  C22  C24  aromatic  1.389  0.020  1.389
 37V  C21  C30  aromatic  1.403  0.020  1.403
 37V  C24  C26  aromatic  1.377  0.020  1.377
 37V  O36  C33  deloc     1.240  0.020  1.240
 37V  C30  O31  single    1.337  0.020  1.337
 37V  C30  C28  aromatic  1.395  0.020  1.395
 37V  C26  C28  aromatic  1.383  0.020  1.383
 37V  C26  F27  single    1.341  0.020  1.341
 37V  O31  C32  single    1.421  0.020  1.421
 37V  C33  C32  single    1.538  0.020  1.538
 37V  C33  O34  deloc     1.245  0.020  1.245
 37V  N1   H1   single    0.860  0.020  1.020
 37V  C3   H2   single    0.970  0.020  1.090
 37V  C3   H3   single    0.970  0.020  1.090
 37V  C7   H4   single    0.930  0.020  1.080
 37V  C8   H5   single    0.930  0.020  1.080
 37V  C9   H6   single    0.930  0.020  1.080
 37V  C10  H7   single    0.930  0.020  1.080
 37V  C22  H8   single    0.930  0.020  1.080
 37V  C24  H9   single    0.930  0.020  1.080
 37V  C28  H10  single    0.930  0.020  1.080
 37V  C32  H11  single    0.970  0.020  1.090
 37V  C32  H12  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
 37V  H1   N1   C19  118.63  3.000
 37V  H1   N1   C3   118.06  3.000
 37V  C19  N1   C3   123.22  3.000
 37V  H3   C3   H2   107.10  3.000
 37V  H3   C3   C4   109.14  3.000
 37V  H2   C3   C4   109.37  3.000
 37V  H3   C3   N1   110.27  3.000
 37V  H2   C3   N1   108.48  3.000
 37V  C4   C3   N1   112.35  3.000
 37V  N13  C4   S5   117.07  3.000
 37V  S5   C4   C3   118.99  3.000
 37V  N13  C4   C3   123.91  3.000
 37V  C6   S5   C4    88.30  3.000
 37V  C12  C6   C7   121.60  3.000
 37V  C12  C6   S5   109.51  3.000
 37V  C7   C6   S5   128.89  3.000
 37V  H4   C7   C8   121.52  3.000
 37V  H4   C7   C6   120.54  3.000
 37V  C8   C7   C6   117.94  3.000
 37V  H5   C8   C9   119.47  3.000
 37V  H5   C8   C7   119.49  3.000
 37V  C9   C8   C7   121.04  3.000
 37V  H6   C9   C10  119.60  3.000
 37V  H6   C9   C8   119.43  3.000
 37V  C10  C9   C8   120.97  3.000
 37V  H7   C10  C12  119.94  3.000
 37V  H7   C10  C9   121.18  3.000
 37V  C12  C10  C9   118.88  3.000
 37V  N13  C12  C10  125.59  3.000
 37V  N13  C12  C6   114.85  3.000
 37V  C10  C12  C6   119.56  3.000
 37V  C12  N13  C4   110.28  3.000
 37V  C21  C19  O20  122.68  3.000
 37V  C21  C19  N1   113.86  3.000
 37V  O20  C19  N1   123.46  3.000
 37V  C30  C21  C22  119.97  3.000
 37V  C30  C21  C19  120.28  3.000
 37V  C22  C21  C19  119.74  3.000
 37V  H8   C22  C24  119.03  3.000
 37V  H8   C22  C21  119.42  3.000
 37V  C24  C22  C21  121.55  3.000
 37V  H9   C24  C26  121.31  3.000
 37V  H9   C24  C22  121.47  3.000
 37V  C26  C24  C22  117.22  3.000
 37V  C28  C26  F27  117.74  3.000
 37V  F27  C26  C24  118.93  3.000
 37V  C28  C26  C24  123.33  3.000
 37V  H10  C28  C30  122.30  3.000
 37V  H10  C28  C26  118.90  3.000
 37V  C30  C28  C26  118.81  3.000
 37V  O31  C30  C28  123.99  3.000
 37V  C28  C30  C21  119.13  3.000
 37V  O31  C30  C21  116.87  3.000
 37V  C32  O31  C30  118.11  3.000
 37V  H12  C32  H11  107.10  3.000
 37V  H12  C32  C33  109.00  3.000
 37V  H11  C32  C33  108.06  3.000
 37V  H12  C32  O31  109.88  3.000
 37V  H11  C32  O31  110.13  3.000
 37V  C33  C32  O31  112.51  3.000
 37V  O36  C33  O34  127.97  3.000
 37V  O34  C33  C32  112.75  3.000
 37V  O36  C33  C32  119.26  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
 37V  CONST_01  C10  C12  N13  C4   180.00   0.0  0
 37V  CONST_02  C6   C12  N13  C4     0.00   0.0  0
 37V  CONST_03  C7   C6   S5   C4   180.00   0.0  0
 37V  CONST_04  C12  C6   S5   C4     0.00   0.0  0
 37V  CONST_05  C8   C7   C6   S5   180.00   0.0  0
 37V  CONST_06  C10  C12  C6   S5   180.00   0.0  0
 37V  CONST_07  N13  C12  C6   S5     0.00   0.0  0
 37V  CONST_08  C12  N13  C4   S5     0.00   0.0  0
 37V  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 37V  CONST_10  C9   C10  C12  C6     0.00   0.0  0
 37V  CONST_11  N13  C4   S5   C6     0.00   0.0  0
 37V  CONST_12  C10  C9   C8   C7     0.00   0.0  0
 37V  CONST_13  C10  C12  C6   C7     0.00   0.0  0
 37V  CONST_14  N13  C12  C6   C7   180.00   0.0  0
 37V  CONST_15  C12  C10  C9   C8     0.00   0.0  0
 37V  CONST_16  C12  C6   C7   C8     0.00   0.0  0
 37V  CONST_17  N13  C12  C10  C9   180.00   0.0  0
 37V  CONST_18  C26  C24  C22  C21    0.00   0.0  0
 37V  CONST_19  C26  C28  C30  C21    0.00   0.0  0
 37V  CONST_20  C28  C30  C21  C22    0.00   0.0  0
 37V  CONST_21  C28  C26  C24  C22    0.00   0.0  0
 37V  CONST_22  C30  C21  C22  C24    0.00   0.0  0
 37V  CONST_23  C30  C28  C26  C24    0.00   0.0  0
 37V  CONST_24  C12  N13  C4   C3   180.00   0.0  0
 37V  CONST_25  C6   S5   C4   C3   180.00   0.0  0
 37V  CONST_26  C24  C22  C21  C19  180.00   0.0  0
 37V  CONST_27  C28  C30  C21  C19  180.00   0.0  0
 37V  CONST_28  O31  C30  C21  C22  180.00   0.0  0
 37V  CONST_29  F27  C26  C24  C22  180.00   0.0  0
 37V  CONST_30  O31  C30  C28  C26  180.00   0.0  0
 37V  CONST_31  C30  C28  C26  F27  180.00   0.0  0
 37V  CONST_32  H4   C7   C6   S5     0.00   0.0  0
 37V  CONST_33  H5   C8   C7   C6   180.00   0.0  0
 37V  CONST_34  H7   C10  C12  C6   180.00   0.0  0
 37V  CONST_35  H6   C9   C8   C7   180.00   0.0  0
 37V  CONST_36  H9   C24  C22  C21  180.00   0.0  0
 37V  CONST_37  H10  C28  C30  C21  180.00   0.0  0
 37V  CONST_38  H8   C22  C24  C26  180.00   0.0  0
 37V  CONST_39  C21  C19  N1   C3   180.00   0.0  0
 37V  CONST_40  H1   N1   C19  C21    0.00   0.0  0
 37V  CONST_41  O20  C19  N1   C3     0.00   0.0  0
 37V  Var_01    N13  C4   C3   N1   175.72  30.0  2
 37V  Var_02    C22  C21  C19  N1   -81.19  30.0  2
 37V  Var_03    C19  N1   C3   C4    80.20  30.0  3
 37V  Var_04    C33  C32  O31  C30  177.39  30.0  3
 37V  Var_05    O36  C33  C32  O31    8.88  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
 37V  plan-1  C19  0.020
 37V  plan-1  C21  0.020
 37V  plan-1  C22  0.020
 37V  plan-1  C24  0.020
 37V  plan-1  C26  0.020
 37V  plan-1  F27  0.020
 37V  plan-1  C28  0.020
 37V  plan-1  C30  0.020
 37V  plan-1  O31  0.020
 37V  plan-1  H8   0.020
 37V  plan-1  H9   0.020
 37V  plan-1  H10  0.020
 37V  plan-2  C3   0.020
 37V  plan-2  C4   0.020
 37V  plan-2  S5   0.020
 37V  plan-2  C6   0.020
 37V  plan-2  C7   0.020
 37V  plan-2  C8   0.020
 37V  plan-2  C9   0.020
 37V  plan-2  C10  0.020
 37V  plan-2  C12  0.020
 37V  plan-2  N13  0.020
 37V  plan-2  H4   0.020
 37V  plan-2  H5   0.020
 37V  plan-2  H6   0.020
 37V  plan-2  H7   0.020
 37V  plan-3  N1   0.020
 37V  plan-3  C3   0.020
 37V  plan-3  C19  0.020
 37V  plan-3  O20  0.020
 37V  plan-3  C21  0.020
 37V  plan-3  H1   0.020
 37V  plan-4  C32  0.020
 37V  plan-4  C33  0.020
 37V  plan-4  O34  0.020
 37V  plan-4  O36  0.020

