# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:34:28 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
#
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
 2B2  2B2  4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide  ligand  34  21  .  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_2B2
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
 2B2  F3   F  F     0  -0.314   6.4513  -0.8770  -0.3885
 2B2  C14  C  CT    0   0.989   6.0196   0.3948  -0.4148
 2B2  F1   F  F     0  -0.315   6.5549   0.9982   0.6595
 2B2  F2   F  F     0  -0.310   6.5758   0.9672  -1.4928
 2B2  C13  C  CH2   0  -0.648   4.5205   0.4920  -0.4398
 2B2  C12  C  CH2   0  -0.304   3.8579  -0.1266   0.7928
 2B2  N2   N  NH1   0  -0.657   2.4205  -0.0139   0.7307
 2B2  C11  C  C     0   0.544   1.6625  -0.8616   0.0144
 2B2  O    O  O     0  -0.487   2.1428  -1.8083  -0.5959
 2B2  C8   C  CR6   0  -0.046   0.1900  -0.6092   0.0060
 2B2  C7   C  CR16  0  -0.246  -0.6497  -1.6553  -0.3738
 2B2  C6   C  CR16  0  -0.320  -2.0195  -1.4847  -0.4164
 2B2  C9   C  CR16  0  -0.276  -0.3844   0.6193   0.3231
 2B2  C10  C  CR16  0  -0.280  -1.7574   0.7946   0.2717
 2B2  C5   C  CR6   0   0.056  -2.5995  -0.2550  -0.0961
 2B2  C3   C  CR5   0   0.367  -4.0517  -0.0567  -0.1512
 2B2  N1   N  N     0  -0.403  -4.5771   1.1699   0.1635
 2B2  C4   C  CR15  0  -0.579  -4.9796  -0.9946  -0.4976
 2B2  S    S  S2    0   0.237  -6.5483  -0.3207  -0.4276
 2B2  C2   C  CR5   0   0.058  -5.8644   1.1926   0.0657
 2B2  C1   C  CH3   0  -0.729  -6.7180   2.3834   0.3227
 2B2  H1   H  HCH2  0   0.284   4.2479   1.5466  -0.5172
 2B2  H2   H  HCH2  0   0.286   4.1640  -0.0040  -1.3442
 2B2  H3   H  HCH2  0   0.261   4.1327  -1.1764   0.8939
 2B2  H4   H  HCH2  0   0.273   4.1824   0.3829   1.6985
 2B2  H5   H  HNH1  0   0.414   1.9922   0.7279   1.2576
 2B2  H6   H  HCR6  0   0.262  -0.2274  -2.6157  -0.6363
 2B2  H7   H  HCR6  0   0.255  -2.6371  -2.3244  -0.7076
 2B2  H8   H  HCR6  0   0.257   0.2244   1.4731   0.5927
 2B2  H9   H  HCR6  0   0.261  -2.1775   1.7605   0.5153
 2B2  H10  H  HCR5  0   0.307  -4.8311  -2.0241  -0.7823
 2B2  H11  H  HCH3  0   0.269  -7.1507   2.7612  -0.6045
 2B2  H12  H  HCH3  0   0.265  -7.5406   2.1468   0.9965
 2B2  H13  H  HCH3  0   0.267  -6.1184   3.1736   0.7687

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
 2B2  F1   C14  single    1.343  0.020  1.343
 2B2  F3   C14  single    1.343  0.020  1.343
 2B2  O    C11  double    1.224  0.020  1.224
 2B2  C14  F2   single    1.341  0.020  1.341
 2B2  C14  C13  single    1.502  0.020  1.502
 2B2  C9   C10  aromatic  1.385  0.020  1.385
 2B2  C9   C8   aromatic  1.393  0.020  1.393
 2B2  C13  C12  single    1.530  0.020  1.530
 2B2  C11  C8   single    1.494  0.020  1.494
 2B2  C11  N2   single    1.344  0.020  1.344
 2B2  C12  N2   single    1.443  0.020  1.443
 2B2  C10  C5   aromatic  1.395  0.020  1.395
 2B2  C8   C7   aromatic  1.394  0.020  1.394
 2B2  C1   C2   single    1.487  0.020  1.487
 2B2  N1   C2   aromatic  1.291  0.020  1.291
 2B2  N1   C3   aromatic  1.371  0.020  1.371
 2B2  C5   C3   single    1.467  0.020  1.467
 2B2  C5   C6   aromatic  1.397  0.020  1.397
 2B2  C2   S    aromatic  1.732  0.020  1.732
 2B2  C7   C6   aromatic  1.381  0.020  1.381
 2B2  C3   C4   aromatic  1.364  0.020  1.364
 2B2  C4   S    aromatic  1.709  0.020  1.709
 2B2  C13  H1   single    0.970  0.020  1.090
 2B2  C13  H2   single    0.970  0.020  1.090
 2B2  C12  H3   single    0.970  0.020  1.090
 2B2  C12  H4   single    0.970  0.020  1.090
 2B2  N2   H5   single    0.860  0.020  1.020
 2B2  C7   H6   single    0.930  0.020  1.080
 2B2  C6   H7   single    0.930  0.020  1.080
 2B2  C9   H8   single    0.930  0.020  1.080
 2B2  C10  H9   single    0.930  0.020  1.080
 2B2  C4   H10  single    0.930  0.020  1.080
 2B2  C1   H11  single    0.970  0.020  1.090
 2B2  C1   H12  single    0.970  0.020  1.090
 2B2  C1   H13  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
 2B2  C13  C14  F2   111.89  3.000
 2B2  C13  C14  F1   112.45  3.000
 2B2  F2   C14  F1   106.60  3.000
 2B2  C13  C14  F3   112.47  3.000
 2B2  F2   C14  F3   106.65  3.000
 2B2  F1   C14  F3   106.36  3.000
 2B2  H2   C13  H1   107.38  3.000
 2B2  H2   C13  C12  110.02  3.000
 2B2  H1   C13  C12  109.84  3.000
 2B2  H2   C13  C14  108.08  3.000
 2B2  H1   C13  C14  108.23  3.000
 2B2  C12  C13  C14  113.11  3.000
 2B2  H4   C12  H3   107.36  3.000
 2B2  H4   C12  N2   107.23  3.000
 2B2  H3   C12  N2   109.29  3.000
 2B2  H4   C12  C13  110.60  3.000
 2B2  H3   C12  C13  110.79  3.000
 2B2  N2   C12  C13  111.42  3.000
 2B2  H5   N2   C11  120.29  3.000
 2B2  H5   N2   C12  117.34  3.000
 2B2  C11  N2   C12  122.37  3.000
 2B2  C8   C11  O    120.96  3.000
 2B2  C8   C11  N2   116.89  3.000
 2B2  O    C11  N2   122.14  3.000
 2B2  C9   C8   C7   118.39  3.000
 2B2  C7   C8   C11  117.93  3.000
 2B2  C9   C8   C11  123.66  3.000
 2B2  H6   C7   C6   119.31  3.000
 2B2  H6   C7   C8   119.82  3.000
 2B2  C6   C7   C8   120.87  3.000
 2B2  H7   C6   C5   120.52  3.000
 2B2  H7   C6   C7   118.58  3.000
 2B2  C5   C6   C7   120.90  3.000
 2B2  H8   C9   C10  117.83  3.000
 2B2  H8   C9   C8   121.36  3.000
 2B2  C10  C9   C8   120.80  3.000
 2B2  H9   C10  C5   119.81  3.000
 2B2  H9   C10  C9   119.33  3.000
 2B2  C5   C10  C9   120.86  3.000
 2B2  C3   C5   C10  120.39  3.000
 2B2  C3   C5   C6   121.43  3.000
 2B2  C10  C5   C6   118.18  3.000
 2B2  C4   C3   N1   114.37  3.000
 2B2  C4   C3   C5   126.17  3.000
 2B2  N1   C3   C5   119.46  3.000
 2B2  C2   N1   C3   112.36  3.000
 2B2  H10  C4   S    120.91  3.000
 2B2  H10  C4   C3   129.03  3.000
 2B2  S    C4   C3   110.06  3.000
 2B2  C2   S    C4    89.64  3.000
 2B2  C1   C2   S    121.47  3.000
 2B2  S    C2   N1   113.56  3.000
 2B2  C1   C2   N1   124.97  3.000
 2B2  H13  C1   H12  108.69  3.000
 2B2  H13  C1   H11  108.41  3.000
 2B2  H12  C1   H11  107.54  3.000
 2B2  H13  C1   C2   109.64  3.000
 2B2  H12  C1   C2   111.49  3.000
 2B2  H11  C1   C2   110.98  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
 2B2  CONST_01  C5   C10  C9   C8      0.00   0.0  0
 2B2  CONST_02  C5   C6   C7   C8      0.00   0.0  0
 2B2  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 2B2  CONST_04  C10  C5   C6   C7      0.00   0.0  0
 2B2  CONST_05  C3   C5   C6   C7    180.00   0.0  0
 2B2  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 2B2  CONST_07  N1   C3   C5   C6    180.00   0.0  0
 2B2  CONST_08  C4   C3   C5   C6      0.00   0.0  0
 2B2  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 2B2  CONST_10  C3   C5   C10  C9    180.00   0.0  0
 2B2  CONST_11  N1   C3   C5   C10     0.00   0.0  0
 2B2  CONST_12  C4   C3   C5   C10   180.00   0.0  0
 2B2  CONST_13  C2   N1   C3   C5    180.00   0.0  0
 2B2  CONST_14  S    C4   C3   C5    180.00   0.0  0
 2B2  CONST_15  S    C2   N1   C3      0.00   0.0  0
 2B2  CONST_16  C2   S    C4   C3      0.00   0.0  0
 2B2  CONST_17  C4   S    C2   N1      0.00   0.0  0
 2B2  CONST_18  S    C4   C3   N1      0.00   0.0  0
 2B2  CONST_19  C2   N1   C3   C4      0.00   0.0  0
 2B2  CONST_20  C10  C9   C8   C11   180.00   0.0  0
 2B2  CONST_21  C6   C7   C8   C11   180.00   0.0  0
 2B2  CONST_22  C1   C2   N1   C3    180.00   0.0  0
 2B2  CONST_23  C1   C2   S    C4    180.00   0.0  0
 2B2  CONST_24  H9   C10  C9   C8    180.00   0.0  0
 2B2  CONST_25  H7   C6   C7   C8    180.00   0.0  0
 2B2  CONST_26  H8   C9   C8   C7    180.00   0.0  0
 2B2  CONST_27  H6   C7   C8   C9    180.00   0.0  0
 2B2  CONST_28  H10  C4   C3   C5      0.00   0.0  0
 2B2  CONST_29  C8   C11  N2   C12   180.00   0.0  0
 2B2  CONST_30  H5   N2   C11  C8      0.00   0.0  0
 2B2  CONST_31  O    C11  N2   C12     0.00   0.0  0
 2B2  Var_01    C9   C8   C11  N2     20.40  30.0  2
 2B2  Var_02    H11  C1   C2   N1    109.93  30.0  2
 2B2  Var_03    C12  C13  C14  F3     61.20  30.0  3
 2B2  Var_04    N2   C12  C13  C14  -179.97  30.0  3
 2B2  Var_05    C11  N2   C12  C13    80.81  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
 2B2  plan-1  C5   0.020
 2B2  plan-1  C3   0.020
 2B2  plan-1  N1   0.020
 2B2  plan-1  C4   0.020
 2B2  plan-1  S    0.020
 2B2  plan-1  C2   0.020
 2B2  plan-1  C1   0.020
 2B2  plan-1  H10  0.020
 2B2  plan-2  C11  0.020
 2B2  plan-2  C8   0.020
 2B2  plan-2  C7   0.020
 2B2  plan-2  C6   0.020
 2B2  plan-2  C9   0.020
 2B2  plan-2  C10  0.020
 2B2  plan-2  C5   0.020
 2B2  plan-2  C3   0.020
 2B2  plan-2  H6   0.020
 2B2  plan-2  H7   0.020
 2B2  plan-2  H8   0.020
 2B2  plan-2  H9   0.020
 2B2  plan-3  C12  0.020
 2B2  plan-3  N2   0.020
 2B2  plan-3  C11  0.020
 2B2  plan-3  O    0.020
 2B2  plan-3  C8   0.020
 2B2  plan-3  H5   0.020

