# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:32:00 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
#
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
 3NA  3NA  '{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid'  ligand  36  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3NA
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
 3NA  C2    C  CR16   0  -0.311   3.8595   1.7531  -1.0341
 3NA  C3    C  CR16   0  -0.377   1.6767   2.2144   0.7156
 3NA  C4    C  CR56   0   0.383   3.1604   0.6930  -0.4583
 3NA  C5    C  CR16   0  -0.284   3.4476   3.0351  -0.7222
 3NA  C6    C  CR16   0  -0.272   2.3654   3.2662   0.1432
 3NA  C7    C  CR56   0   0.044   2.0778   0.9072   0.4225
 3NA  C11   C  CR5    0  -0.072   1.6144  -0.3850   0.8251
 3NA  C13   C  C      0   0.082  -0.8604  -0.4762   1.0699
 3NA  S14   S  S2     0   0.280  -0.9366  -0.4238  -0.6766
 3NA  N15   N  NR5    0  -0.499   3.3250  -0.6551  -0.6049
 3NA  C16   C  CR15   0  -0.052   2.4128  -1.2906   0.1812
 3NA  C17   C  CH2    0  -0.596   0.4674  -0.6814   1.7285
 3NA  C20   C  CH2    0  -0.476   4.4058  -1.2951  -1.3075
 3NA  C24   C  CR6    0   0.238  -3.0178  -0.2353   0.8059
 3NA  C25   C  CR16   0  -0.587  -4.9338   0.0174  -1.2103
 3NA  C26   C  CR6    0   0.365  -4.3617  -0.0967   1.1415
 3NA  C27   C  CR6    0  -0.470  -2.6477  -0.2479  -0.5467
 3NA  C28   C  CR6    0   0.563  -3.6052  -0.1193  -1.5366
 3NA  C29   C  CR6    0   0.405  -5.2923   0.0255   0.1342
 3NA  C32   C  C      0   0.410   5.7241  -1.3824  -0.5027
 3NA  O33   O  O      0  -0.587   5.7180  -0.9448   0.6571
 3NA  O34   O  OC    -1  -0.617   6.6676  -1.9037  -1.1265
 3NA  N36   N  N      0  -0.402  -1.9816  -0.3633   1.6899
 3NA  H2    H  HCR6   0   0.259   4.6946   1.5901  -1.7033
 3NA  H3    H  HCR6   0   0.240   0.8410   2.4003   1.3802
 3NA  H5    H  HCR6   0   0.248   3.9718   3.8789  -1.1522
 3NA  H6    H  HCR6   0   0.245   2.0689   4.2843   0.3596
 3NA  H16   H  HCR5   0   0.287   2.3838  -2.3694   0.2227
 3NA  H171  H  HCH2   0   0.302   0.5116  -1.7200   2.0692
 3NA  H172  H  HCH2   0   0.288   0.4925  -0.0621   2.6286
 3NA  H201  H  HCH2   0   0.261   4.5849  -0.7674  -2.2473
 3NA  H202  H  HCH2   0   0.269   4.0837  -2.3011  -1.5831
 3NA  H25   H  HCR6   0   0.321  -5.6914   0.1161  -1.9764
 3NA  F19   F  F      0  -0.294  -3.2221  -0.1300  -2.8145
 3NA  F22   F  F      0  -0.290  -4.7396  -0.0848   2.4185
 3NA  F23   F  F      0  -0.303  -6.5800   0.1562   0.4589

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
 3NA  C2   C4    aromatic  1.394  0.020  1.394
 3NA  C2   C5    aromatic  1.382  0.020  1.382
 3NA  C2   H2    single    0.930  0.020  1.080
 3NA  C3   C6    aromatic  1.381  0.020  1.381
 3NA  C3   C7    aromatic  1.398  0.020  1.398
 3NA  C3   H3    single    0.930  0.020  1.080
 3NA  C4   C7    aromatic  1.412  0.020  1.412
 3NA  C4   N15   aromatic  1.366  0.020  1.366
 3NA  C5   C6    aromatic  1.405  0.020  1.405
 3NA  C5   H5    single    0.930  0.020  1.080
 3NA  C6   H6    single    0.930  0.020  1.080
 3NA  C7   C11   aromatic  1.431  0.020  1.431
 3NA  C11  C16   aromatic  1.368  0.020  1.368
 3NA  C11  C17   single    1.490  0.020  1.490
 3NA  C13  S14   aromatic  1.749  0.020  1.749
 3NA  C13  C17   single    1.496  0.020  1.496
 3NA  C13  N36   aromatic  1.286  0.020  1.286
 3NA  S14  C27   aromatic  1.725  0.020  1.725
 3NA  N15  C16   aromatic  1.362  0.020  1.362
 3NA  N15  C20   single    1.439  0.020  1.439
 3NA  C16  H16   single    0.930  0.020  1.080
 3NA  C17  H171  single    0.970  0.020  1.090
 3NA  C17  H172  single    0.970  0.020  1.090
 3NA  F19  C28   single    1.334  0.020  1.334
 3NA  C20  C32   single    1.547  0.020  1.547
 3NA  C20  H201  single    0.970  0.020  1.090
 3NA  C20  H202  single    0.970  0.020  1.090
 3NA  F22  C26   single    1.332  0.020  1.332
 3NA  F23  C29   single    1.334  0.020  1.334
 3NA  C24  C26   aromatic  1.392  0.020  1.392
 3NA  C24  C27   aromatic  1.402  0.020  1.402
 3NA  C24  N36   aromatic  1.368  0.020  1.368
 3NA  C25  C28   aromatic  1.375  0.020  1.375
 3NA  C25  C29   aromatic  1.392  0.020  1.392
 3NA  C25  H25   single    0.930  0.020  1.080
 3NA  C26  C29   aromatic  1.377  0.020  1.377
 3NA  C27  C28   aromatic  1.383  0.020  1.383
 3NA  C32  O33   deloc     1.240  0.020  1.240
 3NA  C32  O34   deloc     1.245  0.020  1.245

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
 3NA  H2    C2   C5    120.60  3.000
 3NA  H2    C2   C4    121.84  3.000
 3NA  C5    C2   C4    117.55  3.000
 3NA  H3    C3   C7    120.66  3.000
 3NA  H3    C3   C6    120.53  3.000
 3NA  C7    C3   C6    118.81  3.000
 3NA  N15   C4   C7    108.00  3.000
 3NA  N15   C4   C2    130.21  3.000
 3NA  C7    C4   C2    121.78  3.000
 3NA  H5    C5   C6    119.31  3.000
 3NA  H5    C5   C2    119.28  3.000
 3NA  C6    C5   C2    121.41  3.000
 3NA  H6    C6   C5    119.27  3.000
 3NA  H6    C6   C3    119.79  3.000
 3NA  C5    C6   C3    120.94  3.000
 3NA  C11   C7   C4    106.67  3.000
 3NA  C11   C7   C3    133.83  3.000
 3NA  C4    C7   C3    119.50  3.000
 3NA  C17   C11  C16   127.08  3.000
 3NA  C17   C11  C7    126.85  3.000
 3NA  C16   C11  C7    106.04  3.000
 3NA  N36   C13  C17   124.99  3.000
 3NA  N36   C13  S14   116.15  3.000
 3NA  C17   C13  S14   118.84  3.000
 3NA  C27   S14  C13    88.34  3.000
 3NA  C20   N15  C16   125.27  3.000
 3NA  C20   N15  C4    125.57  3.000
 3NA  C16   N15  C4    108.53  3.000
 3NA  H16   C16  N15   120.42  3.000
 3NA  H16   C16  C11   128.86  3.000
 3NA  N15   C16  C11   110.72  3.000
 3NA  H172  C17  H171  106.29  3.000
 3NA  H172  C17  C13   107.77  3.000
 3NA  H171  C17  C13   107.64  3.000
 3NA  H172  C17  C11   111.66  3.000
 3NA  H171  C17  C11   110.28  3.000
 3NA  C13   C17  C11   112.89  3.000
 3NA  H202  C20  H201  106.04  3.000
 3NA  H202  C20  C32   109.31  3.000
 3NA  H201  C20  C32   109.57  3.000
 3NA  H202  C20  N15   108.15  3.000
 3NA  H201  C20  N15   109.17  3.000
 3NA  C32   C20  N15   114.27  3.000
 3NA  N36   C24  C27   115.00  3.000
 3NA  N36   C24  C26   125.78  3.000
 3NA  C27   C24  C26   119.22  3.000
 3NA  H25   C25  C29   120.22  3.000
 3NA  H25   C25  C28   121.18  3.000
 3NA  C29   C25  C28   118.61  3.000
 3NA  C29   C26  C24   119.01  3.000
 3NA  C29   C26  F22   120.59  3.000
 3NA  C24   C26  F22   120.40  3.000
 3NA  C28   C27  C24   120.45  3.000
 3NA  C28   C27  S14   129.96  3.000
 3NA  C24   C27  S14   109.59  3.000
 3NA  C27   C28  C25   120.55  3.000
 3NA  C27   C28  F19   119.07  3.000
 3NA  C25   C28  F19   120.37  3.000
 3NA  C26   C29  C25   122.16  3.000
 3NA  C26   C29  F23   118.88  3.000
 3NA  C25   C29  F23   118.97  3.000
 3NA  O34   C32  O33   128.32  3.000
 3NA  O34   C32  C20   114.12  3.000
 3NA  O33   C32  C20   117.56  3.000
 3NA  C24   N36  C13   110.92  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
 3NA  CONST_01  C3   C7   C4   C2     0.00   0.0  0
 3NA  CONST_02  C11  C7   C4   C2   180.00   0.0  0
 3NA  CONST_03  C16  N15  C4   C2   180.00   0.0  0
 3NA  CONST_04  C3   C6   C5   C2     0.00   0.0  0
 3NA  CONST_05  N15  C4   C7   C3   180.00   0.0  0
 3NA  CONST_06  C16  C11  C7   C3   180.00   0.0  0
 3NA  CONST_07  C6   C5   C2   C4     0.00   0.0  0
 3NA  CONST_08  C6   C3   C7   C4     0.00   0.0  0
 3NA  CONST_09  C16  C11  C7   C4     0.00   0.0  0
 3NA  CONST_10  C11  C16  N15  C4     0.00   0.0  0
 3NA  CONST_11  C7   C4   C2   C5     0.00   0.0  0
 3NA  CONST_12  N15  C4   C2   C5   180.00   0.0  0
 3NA  CONST_13  C7   C3   C6   C5     0.00   0.0  0
 3NA  CONST_14  C11  C7   C3   C6   180.00   0.0  0
 3NA  CONST_15  C16  N15  C4   C7     0.00   0.0  0
 3NA  CONST_16  N15  C16  C11  C7     0.00   0.0  0
 3NA  CONST_17  N15  C4   C7   C11    0.00   0.0  0
 3NA  CONST_18  C24  C27  S14  C13    0.00   0.0  0
 3NA  CONST_19  C28  C27  S14  C13  180.00   0.0  0
 3NA  CONST_20  C26  C24  N36  C13  180.00   0.0  0
 3NA  CONST_21  C27  C24  N36  C13    0.00   0.0  0
 3NA  CONST_22  C24  N36  C13  S14    0.00   0.0  0
 3NA  CONST_23  C26  C24  C27  S14  180.00   0.0  0
 3NA  CONST_24  N36  C24  C27  S14    0.00   0.0  0
 3NA  CONST_25  C25  C28  C27  S14  180.00   0.0  0
 3NA  CONST_26  C25  C29  C26  C24    0.00   0.0  0
 3NA  CONST_27  C25  C28  C27  C24    0.00   0.0  0
 3NA  CONST_28  C28  C27  C24  C26    0.00   0.0  0
 3NA  CONST_29  C28  C25  C29  C26    0.00   0.0  0
 3NA  CONST_30  N36  C13  S14  C27    0.00   0.0  0
 3NA  CONST_31  C29  C26  C24  C27    0.00   0.0  0
 3NA  CONST_32  C29  C25  C28  C27    0.00   0.0  0
 3NA  CONST_33  N36  C24  C27  C28  180.00   0.0  0
 3NA  CONST_34  N36  C24  C26  C29  180.00   0.0  0
 3NA  CONST_35  C20  N15  C4   C2     0.00   0.0  0
 3NA  CONST_36  C17  C11  C7   C3     0.00   0.0  0
 3NA  CONST_37  C17  C11  C7   C4   180.00   0.0  0
 3NA  CONST_38  C20  N15  C4   C7   180.00   0.0  0
 3NA  CONST_39  C20  N15  C16  C11  180.00   0.0  0
 3NA  CONST_40  F19  C28  C27  S14    0.00   0.0  0
 3NA  CONST_41  C17  C11  C16  N15  180.00   0.0  0
 3NA  CONST_42  C27  S14  C13  C17  180.00   0.0  0
 3NA  CONST_43  C24  N36  C13  C17  180.00   0.0  0
 3NA  CONST_44  C29  C25  C28  F19  180.00   0.0  0
 3NA  CONST_45  C24  C27  C28  F19  180.00   0.0  0
 3NA  CONST_46  C27  C24  C26  F22  180.00   0.0  0
 3NA  CONST_47  N36  C24  C26  F22    0.00   0.0  0
 3NA  CONST_48  C25  C29  C26  F22  180.00   0.0  0
 3NA  CONST_49  C28  C25  C29  F23  180.00   0.0  0
 3NA  CONST_50  C24  C26  C29  F23  180.00   0.0  0
 3NA  CONST_51  H6   C6   C5   C2   180.00   0.0  0
 3NA  CONST_52  H5   C5   C6   C3   180.00   0.0  0
 3NA  CONST_53  H3   C3   C7   C4   180.00   0.0  0
 3NA  CONST_54  H16  C16  N15  C4   180.00   0.0  0
 3NA  CONST_55  H2   C2   C5   C6   180.00   0.0  0
 3NA  CONST_56  H25  C25  C29  C26  180.00   0.0  0
 3NA  Var_01    C13  C17  C11  C7    74.78  30.0  2
 3NA  Var_02    S14  C13  C17  C11   18.43  30.0  1
 3NA  Var_03    C32  C20  N15  C4    79.39  30.0  2
 3NA  Var_04    O33  C32  C20  N15    2.22  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
 3NA  plan-1  C2   0.020
 3NA  plan-1  C3   0.020
 3NA  plan-1  C4   0.020
 3NA  plan-1  C5   0.020
 3NA  plan-1  C6   0.020
 3NA  plan-1  C7   0.020
 3NA  plan-1  C11  0.020
 3NA  plan-1  N15  0.020
 3NA  plan-1  C16  0.020
 3NA  plan-1  C17  0.020
 3NA  plan-1  C20  0.020
 3NA  plan-1  H2   0.020
 3NA  plan-1  H3   0.020
 3NA  plan-1  H5   0.020
 3NA  plan-1  H6   0.020
 3NA  plan-1  H16  0.020
 3NA  plan-2  C13  0.020
 3NA  plan-2  S14  0.020
 3NA  plan-2  C17  0.020
 3NA  plan-2  C24  0.020
 3NA  plan-2  C25  0.020
 3NA  plan-2  C26  0.020
 3NA  plan-2  C27  0.020
 3NA  plan-2  C28  0.020
 3NA  plan-2  C29  0.020
 3NA  plan-2  N36  0.020
 3NA  plan-2  H25  0.020
 3NA  plan-2  F19  0.020
 3NA  plan-2  F22  0.020
 3NA  plan-2  F23  0.020
 3NA  plan-3  C20  0.020
 3NA  plan-3  C32  0.020
 3NA  plan-3  O33  0.020
 3NA  plan-3  O34  0.020

