# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:49:40 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(CNc2cncc(F)c2)cn1
#
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
 WMS  WMS  5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine  ligand  25  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WMS
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
 WMS  C01  C  CH3   0  -0.723  -29.3228   -7.6181  -18.6106
 WMS  C02  C  CR5   0   0.070  -28.6170   -8.1832  -19.7921
 WMS  C04  C  CR15  0  -0.040  -28.1952   -9.4425  -21.5456
 WMS  C05  C  CR5   0  -0.230  -27.0765   -8.6784  -21.6167
 WMS  C06  C  CH2   0  -0.336  -25.9569   -8.7510  -22.5943
 WMS  C08  C  CR6   0   0.313  -24.7265   -7.2436  -24.0957
 WMS  C09  C  CR16  0  -0.151  -24.7177   -6.0807  -24.8906
 WMS  C11  C  CR16  0  -0.251  -22.6746   -6.5555  -25.8045
 WMS  C12  C  CR6   0   0.459  -22.6115   -7.7190  -25.0655
 WMS  C14  C  CR16  0  -0.412  -23.6253   -8.0953  -24.2087
 WMS  F13  F  F     0  -0.307  -21.5404   -8.5140  -25.1886
 WMS  N03  N  N     0  -0.380  -29.0514   -9.1623  -20.5184
 WMS  N07  N  NH1   0  -0.689  -25.7722   -7.4741  -23.2457
 WMS  N10  N  N     0  -0.369  -23.7345   -5.7586  -25.7042
 WMS  S15  S  S2    0   0.216  -27.1026   -7.5331  -20.3278
 WMS  H1   H  HCH3  0   0.266  -30.1927   -8.2283  -18.3778
 WMS  H2   H  HCH3  0   0.264  -28.6751   -7.5889  -17.7347
 WMS  H3   H  HCH3  0   0.267  -29.6601   -6.5992  -18.8043
 WMS  H4   H  HCR5  0   0.273  -28.4316  -10.2376  -22.2403
 WMS  H5   H  HCH2  0   0.257  -26.1628   -9.5619  -23.3040
 WMS  H6   H  HCH2  0   0.269  -25.0353   -9.0186  -22.0711
 WMS  H7   H  HCR6  0   0.266  -25.5609   -5.3987  -24.8404
 WMS  H8   H  HCR6  0   0.274  -21.8752   -6.2696  -26.4782
 WMS  H9   H  HCR6  0   0.303  -23.5480   -9.0219  -23.6562
 WMS  H10  H  HNH1  0   0.392  -26.6264   -6.9911  -23.4806

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
 WMS  C11  N10  aromatic  1.330  0.020  1.330
 WMS  C11  C12  aromatic  1.380  0.020  1.380
 WMS  N10  C09  aromatic  1.316  0.020  1.316
 WMS  C09  C08  aromatic  1.409  0.020  1.409
 WMS  C12  F13  single    1.340  0.020  1.340
 WMS  C12  C14  aromatic  1.380  0.020  1.380
 WMS  C08  C14  aromatic  1.397  0.020  1.397
 WMS  C08  N07  single    1.367  0.020  1.367
 WMS  N07  C06  single    1.445  0.020  1.445
 WMS  C06  C05  single    1.488  0.020  1.488
 WMS  C04  C05  aromatic  1.357  0.020  1.357
 WMS  C04  N03  aromatic  1.366  0.020  1.366
 WMS  C05  S15  aromatic  1.724  0.020  1.724
 WMS  N03  C02  aromatic  1.294  0.020  1.294
 WMS  S15  C02  aromatic  1.733  0.020  1.733
 WMS  C02  C01  single    1.488  0.020  1.488
 WMS  C01  H1   single    0.970  0.020  1.090
 WMS  C01  H2   single    0.970  0.020  1.090
 WMS  C01  H3   single    0.970  0.020  1.090
 WMS  C04  H4   single    0.930  0.020  1.080
 WMS  C06  H5   single    0.970  0.020  1.090
 WMS  C06  H6   single    0.970  0.020  1.090
 WMS  C09  H7   single    0.930  0.020  1.080
 WMS  C11  H8   single    0.930  0.020  1.080
 WMS  C14  H9   single    0.930  0.020  1.080
 WMS  N07  H10  single    0.890  0.020  1.040

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
 WMS  H3   C01  H2   107.55  3.000
 WMS  H3   C01  H1   108.34  3.000
 WMS  H2   C01  H1   108.56  3.000
 WMS  H3   C01  C02  111.13  3.000
 WMS  H2   C01  C02  111.50  3.000
 WMS  H1   C01  C02  109.65  3.000
 WMS  S15  C02  N03  113.81  3.000
 WMS  S15  C02  C01  121.17  3.000
 WMS  N03  C02  C01  125.02  3.000
 WMS  H4   C04  N03  119.77  3.000
 WMS  H4   C04  C05  124.09  3.000
 WMS  N03  C04  C05  116.15  3.000
 WMS  S15  C05  C06  122.33  3.000
 WMS  S15  C05  C04  108.81  3.000
 WMS  C06  C05  C04  128.85  3.000
 WMS  H6   C06  H5   106.68  3.000
 WMS  H6   C06  N07  108.92  3.000
 WMS  H5   C06  N07  112.67  3.000
 WMS  H6   C06  C05  109.38  3.000
 WMS  H5   C06  C05  108.65  3.000
 WMS  N07  C06  C05  110.43  3.000
 WMS  N07  C08  C14  123.40  3.000
 WMS  N07  C08  C09  119.66  3.000
 WMS  C14  C08  C09  116.93  3.000
 WMS  H7   C09  N10  117.06  3.000
 WMS  H7   C09  C08  119.19  3.000
 WMS  N10  C09  C08  123.75  3.000
 WMS  H8   C11  N10  118.47  3.000
 WMS  H8   C11  C12  121.44  3.000
 WMS  N10  C11  C12  120.09  3.000
 WMS  F13  C12  C14  118.86  3.000
 WMS  C14  C12  C11  121.94  3.000
 WMS  F13  C12  C11  119.20  3.000
 WMS  H9   C14  C12  119.89  3.000
 WMS  H9   C14  C08  122.51  3.000
 WMS  C12  C14  C08  117.60  3.000
 WMS  C04  N03  C02  111.51  3.000
 WMS  H10  N07  C08  114.96  3.000
 WMS  H10  N07  C06  114.81  3.000
 WMS  C08  N07  C06  121.80  3.000
 WMS  C11  N10  C09  119.69  3.000
 WMS  C05  S15  C02   89.72  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
 WMS  CONST_01  C05  C04  N03  C02    0.00   0.0  0
 WMS  CONST_02  C04  C05  S15  C02    0.00   0.0  0
 WMS  CONST_03  S15  C02  N03  C04    0.00   0.0  0
 WMS  CONST_04  N03  C02  S15  C05    0.00   0.0  0
 WMS  CONST_05  C11  N10  C09  C08    0.00   0.0  0
 WMS  CONST_06  C11  C12  C14  C08    0.00   0.0  0
 WMS  CONST_07  C12  C11  N10  C09    0.00   0.0  0
 WMS  CONST_08  C12  C14  C08  C09    0.00   0.0  0
 WMS  CONST_09  N10  C11  C12  C14    0.00   0.0  0
 WMS  CONST_10  N10  C09  C08  C14    0.00   0.0  0
 WMS  CONST_11  S15  C05  C04  N03    0.00   0.0  0
 WMS  CONST_12  C04  N03  C02  C01  180.00   0.0  0
 WMS  CONST_13  C05  S15  C02  C01  180.00   0.0  0
 WMS  CONST_14  C06  C05  S15  C02  180.00   0.0  0
 WMS  CONST_15  N03  C04  C05  C06  180.00   0.0  0
 WMS  CONST_16  F13  C12  C14  C08  180.00   0.0  0
 WMS  CONST_17  N07  C08  C14  C12  180.00   0.0  0
 WMS  CONST_18  N10  C11  C12  F13  180.00   0.0  0
 WMS  CONST_19  N10  C09  C08  N07  180.00   0.0  0
 WMS  CONST_20  H4   C04  N03  C02  180.00   0.0  0
 WMS  CONST_21  H8   C11  N10  C09  180.00   0.0  0
 WMS  CONST_22  H9   C14  C08  C09  180.00   0.0  0
 WMS  CONST_23  H7   C09  N10  C11  180.00   0.0  0
 WMS  CONST_24  C09  C08  N07  C06  180.00   0.0  0
 WMS  CONST_25  C14  C08  N07  C06    0.00   0.0  0
 WMS  Var_01    N07  C06  C05  C04  123.97  30.0  2
 WMS  Var_02    C08  N07  C06  C05  173.76  30.0  1
 WMS  Var_03    H1   C01  C02  N03    6.92  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
 WMS  plan-1  C01  0.020
 WMS  plan-1  C02  0.020
 WMS  plan-1  C04  0.020
 WMS  plan-1  C05  0.020
 WMS  plan-1  C06  0.020
 WMS  plan-1  N03  0.020
 WMS  plan-1  S15  0.020
 WMS  plan-1  H4   0.020
 WMS  plan-2  C08  0.020
 WMS  plan-2  C09  0.020
 WMS  plan-2  C11  0.020
 WMS  plan-2  C12  0.020
 WMS  plan-2  C14  0.020
 WMS  plan-2  F13  0.020
 WMS  plan-2  N07  0.020
 WMS  plan-2  N10  0.020
 WMS  plan-2  H7   0.020
 WMS  plan-2  H8   0.020
 WMS  plan-2  H9   0.020
 WMS  plan-3  C06  0.020
 WMS  plan-3  C08  0.020
 WMS  plan-3  N07  0.020
 WMS  plan-3  H10  0.020

