# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:38:58 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  38  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  -0.627   0.3328  -1.7554  -1.9319
 37V  C3   C  CH2   0  -0.360   1.7082  -1.5237  -2.2833
 37V  C4   C  CR5   0   0.063   2.4031  -0.6381  -1.2931
 37V  S5   S  S2    0   0.247   1.7594  -0.4871   0.3178
 37V  C6   C  CR56  0  -0.235   3.0756   0.5637   0.7018
 37V  C7   C  CR16  0  -0.276   3.3518   1.2199   1.8965
 37V  C8   C  CR16  0  -0.268   4.4789   2.0199   1.9502
 37V  C9   C  CR16  0  -0.259   5.3111   2.1690   0.8342
 37V  C10  C  CR16  0  -0.314   5.0294   1.5245  -0.3550
 37V  C12  C  CR56  0   0.335   3.8982   0.7106  -0.4278
 37V  N13  N  N     0  -0.411   3.4793   0.0173  -1.5402
 37V  C19  C  C     0   0.515  -0.5904  -0.7769  -2.0019
 37V  O20  O  O     0  -0.456  -0.3282   0.3528  -2.3720
 37V  C21  C  CR6   0  -0.183  -1.9659  -1.2010  -1.5964
 37V  C22  C  CR16  0  -0.226  -2.6842  -2.0938  -2.3756
 37V  C24  C  CR16  0  -0.436  -3.9782  -2.4708  -2.0407
 37V  C26  C  CR6   0   0.561  -4.5188  -1.9338  -0.8931
 37V  F27  F  F     0  -0.310  -5.7624  -2.2804  -0.5360
 37V  C28  C  CR16  0  -0.541  -3.8364  -1.0504  -0.0751
 37V  C30  C  CR6   0   0.414  -2.5454  -0.6773  -0.4337
 37V  O31  O  O2    0  -0.443  -1.7792   0.1545   0.2885
 37V  C32  C  CH2   0  -0.300  -2.2502   0.5742   1.5412
 37V  C33  C  C     0   0.515  -1.1820   1.4239   2.1869
 37V  O34  O  OH1   0  -0.593  -1.5632   1.7624   3.4114
 37V  O36  O  O     0  -0.402  -0.1497   1.7557   1.6755
 37V  H1   H  HNH1  0   0.421   0.0664  -2.6655  -1.5938
 37V  H2   H  HCH2  0   0.306   2.2114  -2.4907  -2.3143
 37V  H3   H  HCH2  0   0.285   1.7993  -1.0813  -3.2767
 37V  H4   H  HCR6  0   0.266   2.7059   1.1104   2.7570
 37V  H5   H  HCR6  0   0.262   4.7182   2.5408   2.8679
 37V  H6   H  HCR6  0   0.260   6.1860   2.8017   0.9046
 37V  H7   H  HCR6  0   0.263   5.6675   1.6413  -1.2214
 37V  H8   H  HCR6  0   0.280  -2.2317  -2.5031  -3.2697
 37V  H9   H  HCR6  0   0.285  -4.5397  -3.1624  -2.6530
 37V  H10  H  HCR6  0   0.310  -4.3221  -0.6795   0.8171
 37V  H11  H  HCH2  0   0.282  -3.1643   1.1744   1.4553
 37V  H12  H  HCH2  0   0.280  -2.4774  -0.2763   2.1944
 37V  H13  H  HOH1  0   0.489  -0.8951   2.3276   3.8276

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  1.395  0.020  1.395
 37V  C7   C6   aromatic  1.391  0.020  1.391
 37V  C12  C6   aromatic  1.405  0.020  1.405
 37V  C12  N13  aromatic  1.376  0.020  1.376
 37V  C6   S5   aromatic  1.727  0.020  1.727
 37V  N13  C4   aromatic  1.284  0.020  1.284
 37V  S5   C4   aromatic  1.741  0.020  1.741
 37V  C4   C3   single    1.499  0.020  1.499
 37V  O20  C19  double    1.217  0.020  1.217
 37V  C3   N1   single    1.438  0.020  1.438
 37V  C19  N1   single    1.347  0.020  1.347
 37V  C19  C21  single    1.495  0.020  1.495
 37V  C22  C21  aromatic  1.386  0.020  1.386
 37V  C22  C24  aromatic  1.389  0.020  1.389
 37V  C21  C30  aromatic  1.401  0.020  1.401
 37V  C24  C26  aromatic  1.377  0.020  1.377
 37V  O36  C33  double    1.199  0.020  1.199
 37V  C30  O31  single    1.342  0.020  1.342
 37V  C30  C28  aromatic  1.391  0.020  1.391
 37V  C26  C28  aromatic  1.384  0.020  1.384
 37V  C26  F27  single    1.339  0.020  1.339
 37V  O31  C32  single    1.403  0.020  1.403
 37V  C33  C32  single    1.510  0.020  1.510
 37V  C33  O34  single    1.326  0.020  1.326
 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
 37V  O34  H13  single    0.850  0.020  0.980

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  119.52  3.000
 37V  H1   N1   C3   118.74  3.000
 37V  C19  N1   C3   121.71  3.000
 37V  H3   C3   H2   107.16  3.000
 37V  H3   C3   C4   108.86  3.000
 37V  H2   C3   C4   109.19  3.000
 37V  H3   C3   N1   111.56  3.000
 37V  H2   C3   N1   107.77  3.000
 37V  C4   C3   N1   112.15  3.000
 37V  N13  C4   S5   116.33  3.000
 37V  S5   C4   C3   119.40  3.000
 37V  N13  C4   C3   124.25  3.000
 37V  C6   S5   C4    88.66  3.000
 37V  C12  C6   C7   121.67  3.000
 37V  C12  C6   S5   109.33  3.000
 37V  C7   C6   S5   128.99  3.000
 37V  H4   C7   C8   120.95  3.000
 37V  H4   C7   C6   121.14  3.000
 37V  C8   C7   C6   117.91  3.000
 37V  H5   C8   C9   119.55  3.000
 37V  H5   C8   C7   119.45  3.000
 37V  C9   C8   C7   121.00  3.000
 37V  H6   C9   C10  119.58  3.000
 37V  H6   C9   C8   119.41  3.000
 37V  C10  C9   C8   121.01  3.000
 37V  H7   C10  C12  119.94  3.000
 37V  H7   C10  C9   121.23  3.000
 37V  C12  C10  C9   118.83  3.000
 37V  N13  C12  C10  125.64  3.000
 37V  N13  C12  C6   114.77  3.000
 37V  C10  C12  C6   119.58  3.000
 37V  C12  N13  C4   110.90  3.000
 37V  C21  C19  O20  122.94  3.000
 37V  C21  C19  N1   114.22  3.000
 37V  O20  C19  N1   122.84  3.000
 37V  C30  C21  C22  119.55  3.000
 37V  C30  C21  C19  119.97  3.000
 37V  C22  C21  C19  120.46  3.000
 37V  H8   C22  C24  119.08  3.000
 37V  H8   C22  C21  119.44  3.000
 37V  C24  C22  C21  121.48  3.000
 37V  H9   C24  C26  121.17  3.000
 37V  H9   C24  C22  121.40  3.000
 37V  C26  C24  C22  117.43  3.000
 37V  C28  C26  F27  117.74  3.000
 37V  F27  C26  C24  119.05  3.000
 37V  C28  C26  C24  123.22  3.000
 37V  H10  C28  C30  122.52  3.000
 37V  H10  C28  C26  119.03  3.000
 37V  C30  C28  C26  118.46  3.000
 37V  O31  C30  C28  123.88  3.000
 37V  C28  C30  C21  119.85  3.000
 37V  O31  C30  C21  116.25  3.000
 37V  C32  O31  C30  118.32  3.000
 37V  H12  C32  H11  107.37  3.000
 37V  H12  C32  C33  109.17  3.000
 37V  H11  C32  C33  108.37  3.000
 37V  H12  C32  O31  111.69  3.000
 37V  H11  C32  O31  111.94  3.000
 37V  C33  C32  O31  108.22  3.000
 37V  O36  C33  O34  124.80  3.000
 37V  O34  C33  C32  109.58  3.000
 37V  O36  C33  C32  125.63  3.000
 37V  H13  O34  C33  110.31  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  CONST_42  H13  O34  C33  C32   180.00   0.0  0
 37V  Var_01    N13  C4   C3   N1   -159.80  30.0  1
 37V  Var_02    C22  C21  C19  N1    -68.22  30.0  2
 37V  Var_03    C19  N1   C3   C4     69.56  30.0  3
 37V  Var_04    C33  C32  O31  C30   176.50  30.0  3
 37V  Var_05    O36  C33  C32  O31     4.67  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
 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
 37V  plan-4  H13  0.020

