# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:08:35 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
#
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
 Q2N  Q2N  2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide  ligand  34  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q2N
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
 Q2N  C10  C  CR5   0   0.298   1.0209   0.0740  -0.0085
 Q2N  N12  N  NH1   0  -0.701  -0.1033   0.8600  -0.0036
 Q2N  C13  C  C     0   0.581  -1.3806   0.3854  -0.0030
 Q2N  C15  C  CR6   0   0.137  -3.8298   0.9016   0.0112
 Q2N  C17  C  CR16  0  -0.398  -5.7668   0.0739  -1.1813
 Q2N  C20  C  CR16  0  -0.281  -4.4831   0.6474   1.2127
 Q2N  C01  C  CR16  0  -0.154   6.3324   1.6019   0.0160
 Q2N  C02  C  CR16  0  -0.322   7.2459   0.5595   0.0016
 Q2N  C03  C  CR16  0  -0.078   6.7524  -0.7384  -0.0162
 Q2N  N04  N  N     0  -0.430   5.4610  -1.0292  -0.0200
 Q2N  C05  C  CR6   0   0.180   4.5832  -0.0267  -0.0067
 Q2N  C06  C  CR16  0  -0.314   4.9781   1.3094   0.0117
 Q2N  C07  C  CR5   0   0.336   3.1624  -0.3961  -0.0116
 Q2N  C08  C  CR15  0  -0.552   2.6810  -1.6673  -0.0227
 Q2N  S09  S  S2    0   0.248   0.9627  -1.6576  -0.0226
 Q2N  N11  N  N     0  -0.452   2.2065   0.5848  -0.0040
 Q2N  C14  C  CH2   0  -0.704  -2.4408   1.4628   0.0004
 Q2N  C16  C  CR16  0  -0.279  -4.4858   0.6071  -1.1797
 Q2N  C18  C  CR6   0   0.514  -6.3827  -0.1640   0.0320
 Q2N  C19  C  CR16  0  -0.398  -5.7641   0.1142   1.2351
 Q2N  F21  F  F     0  -0.316  -7.6250  -0.6753   0.0417
 Q2N  O22  O  O     0  -0.440  -1.6107  -0.8065  -0.0062
 Q2N  H1   H  HNH1  0   0.432   0.0594   1.8578  -0.0001
 Q2N  H2   H  HCR6  0   0.280  -6.2752  -0.1487  -2.1102
 Q2N  H3   H  HCR6  0   0.264  -3.9929   0.8722   2.1518
 Q2N  H4   H  HCR6  0   0.274   6.6673   2.6308   0.0300
 Q2N  H5   H  HCR6  0   0.272   8.3119   0.7389   0.0037
 Q2N  H6   H  HCR6  0   0.263   7.4357  -1.5803  -0.0278
 Q2N  H7   H  HCR6  0   0.271   4.2385   2.0970   0.0221
 Q2N  H8   H  HCR5  0   0.301   3.2381  -2.5902  -0.0296
 Q2N  H9   H  HCH2  0   0.311  -2.2744   2.1065   0.8691
 Q2N  H10  H  HCH2  0   0.312  -2.2844   2.0999  -0.8753
 Q2N  H11  H  HCR6  0   0.264  -3.9977   0.8006  -2.1268
 Q2N  H12  H  HCR6  0   0.280  -6.2705  -0.0773   2.1719

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
 Q2N  F21  C18  single    1.343  0.020  1.343
 Q2N  C17  C18  aromatic  1.381  0.020  1.381
 Q2N  C17  C16  aromatic  1.388  0.020  1.388
 Q2N  C18  C19  aromatic  1.381  0.020  1.381
 Q2N  C16  C15  aromatic  1.391  0.020  1.391
 Q2N  S09  C08  aromatic  1.718  0.020  1.718
 Q2N  S09  C10  aromatic  1.733  0.020  1.733
 Q2N  C19  C20  aromatic  1.388  0.020  1.388
 Q2N  O22  C13  double    1.214  0.020  1.214
 Q2N  C08  C07  aromatic  1.359  0.020  1.359
 Q2N  C15  C20  aromatic  1.391  0.020  1.391
 Q2N  C15  C14  single    1.498  0.020  1.498
 Q2N  C13  C14  single    1.512  0.020  1.512
 Q2N  C13  N12  single    1.363  0.020  1.363
 Q2N  C10  N12  single    1.372  0.020  1.372
 Q2N  C10  N11  aromatic  1.291  0.020  1.291
 Q2N  N04  C03  aromatic  1.324  0.020  1.324
 Q2N  N04  C05  aromatic  1.333  0.020  1.333
 Q2N  C07  N11  aromatic  1.370  0.020  1.370
 Q2N  C07  C05  single    1.468  0.020  1.468
 Q2N  C03  C02  aromatic  1.389  0.020  1.389
 Q2N  C05  C06  aromatic  1.393  0.020  1.393
 Q2N  C02  C01  aromatic  1.386  0.020  1.386
 Q2N  C06  C01  aromatic  1.386  0.020  1.386
 Q2N  N12  H1   single    0.860  0.020  1.020
 Q2N  C17  H2   single    0.930  0.020  1.080
 Q2N  C20  H3   single    0.930  0.020  1.080
 Q2N  C01  H4   single    0.930  0.020  1.080
 Q2N  C02  H5   single    0.930  0.020  1.080
 Q2N  C03  H6   single    0.930  0.020  1.080
 Q2N  C06  H7   single    0.930  0.020  1.080
 Q2N  C08  H8   single    0.930  0.020  1.080
 Q2N  C14  H9   single    0.970  0.020  1.090
 Q2N  C14  H10  single    0.970  0.020  1.090
 Q2N  C16  H11  single    0.930  0.020  1.080
 Q2N  C19  H12  single    0.930  0.020  1.080

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
 Q2N  N11  C10  S09  115.24  3.000
 Q2N  N11  C10  N12  121.73  3.000
 Q2N  S09  C10  N12  123.04  3.000
 Q2N  H1   N12  C13  119.65  3.000
 Q2N  H1   N12  C10  115.70  3.000
 Q2N  C13  N12  C10  124.65  3.000
 Q2N  O22  C13  C14  124.54  3.000
 Q2N  C14  C13  N12  114.15  3.000
 Q2N  O22  C13  N12  121.31  3.000
 Q2N  C16  C15  C14  120.68  3.000
 Q2N  C14  C15  C20  120.67  3.000
 Q2N  C16  C15  C20  118.64  3.000
 Q2N  H2   C17  C18  120.60  3.000
 Q2N  H2   C17  C16  120.92  3.000
 Q2N  C18  C17  C16  118.48  3.000
 Q2N  H3   C20  C19  118.92  3.000
 Q2N  H3   C20  C15  119.90  3.000
 Q2N  C19  C20  C15  121.18  3.000
 Q2N  H4   C01  C06  120.22  3.000
 Q2N  H4   C01  C02  120.74  3.000
 Q2N  C06  C01  C02  119.04  3.000
 Q2N  H5   C02  C03  120.37  3.000
 Q2N  H5   C02  C01  121.67  3.000
 Q2N  C03  C02  C01  117.96  3.000
 Q2N  H6   C03  N04  116.36  3.000
 Q2N  H6   C03  C02  120.13  3.000
 Q2N  N04  C03  C02  123.51  3.000
 Q2N  C05  N04  C03  118.51  3.000
 Q2N  C07  C05  C06  121.04  3.000
 Q2N  C06  C05  N04  122.34  3.000
 Q2N  C07  C05  N04  116.62  3.000
 Q2N  H7   C06  C05  120.34  3.000
 Q2N  H7   C06  C01  121.01  3.000
 Q2N  C05  C06  C01  118.65  3.000
 Q2N  N11  C07  C08  115.00  3.000
 Q2N  N11  C07  C05  119.68  3.000
 Q2N  C08  C07  C05  125.32  3.000
 Q2N  H8   C08  S09  121.44  3.000
 Q2N  H8   C08  C07  128.15  3.000
 Q2N  S09  C08  C07  110.42  3.000
 Q2N  C08  S09  C10   88.40  3.000
 Q2N  C07  N11  C10  110.95  3.000
 Q2N  H10  C14  H9   105.74  3.000
 Q2N  H10  C14  C15  110.88  3.000
 Q2N  H9   C14  C15  110.83  3.000
 Q2N  H10  C14  C13  108.24  3.000
 Q2N  H9   C14  C13  108.33  3.000
 Q2N  C15  C14  C13  112.53  3.000
 Q2N  H11  C16  C17  118.93  3.000
 Q2N  H11  C16  C15  119.89  3.000
 Q2N  C17  C16  C15  121.18  3.000
 Q2N  F21  C18  C19  118.98  3.000
 Q2N  C19  C18  C17  122.05  3.000
 Q2N  F21  C18  C17  118.96  3.000
 Q2N  H12  C19  C18  120.59  3.000
 Q2N  H12  C19  C20  120.93  3.000
 Q2N  C18  C19  C20  118.48  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
 Q2N  CONST_01  C07  C08  S09  C10     0.00   0.0  0
 Q2N  CONST_02  C08  C07  N11  C10     0.00   0.0  0
 Q2N  CONST_03  C05  C07  N11  C10   180.00   0.0  0
 Q2N  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 Q2N  CONST_05  C18  C19  C20  C15     0.00   0.0  0
 Q2N  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 Q2N  CONST_07  C20  C15  C16  C17     0.00   0.0  0
 Q2N  CONST_08  N04  C03  C02  C01     0.00   0.0  0
 Q2N  CONST_09  N04  C05  C06  C01     0.00   0.0  0
 Q2N  CONST_10  C07  C05  C06  C01   180.00   0.0  0
 Q2N  CONST_11  C05  N04  C03  C02     0.00   0.0  0
 Q2N  CONST_12  C05  C06  C01  C02     0.00   0.0  0
 Q2N  CONST_13  C07  C05  N04  C03   180.00   0.0  0
 Q2N  CONST_14  C06  C05  N04  C03     0.00   0.0  0
 Q2N  CONST_15  C06  C01  C02  C03     0.00   0.0  0
 Q2N  CONST_16  C08  C07  C05  N04     0.00   0.0  0
 Q2N  CONST_17  N11  C07  C05  N04   180.00   0.0  0
 Q2N  CONST_18  S09  C08  C07  C05   180.00   0.0  0
 Q2N  CONST_19  C08  C07  C05  C06   180.00   0.0  0
 Q2N  CONST_20  N11  C07  C05  C06     0.00   0.0  0
 Q2N  CONST_21  S09  C10  N11  C07     0.00   0.0  0
 Q2N  CONST_22  N11  C10  S09  C08     0.00   0.0  0
 Q2N  CONST_23  N11  C07  C08  S09     0.00   0.0  0
 Q2N  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 Q2N  CONST_25  C19  C20  C15  C16     0.00   0.0  0
 Q2N  CONST_26  C08  S09  C10  N12   180.00   0.0  0
 Q2N  CONST_27  C07  N11  C10  N12   180.00   0.0  0
 Q2N  CONST_28  C14  C15  C16  C17   180.00   0.0  0
 Q2N  CONST_29  F21  C18  C19  C20   180.00   0.0  0
 Q2N  CONST_30  C19  C20  C15  C14   180.00   0.0  0
 Q2N  CONST_31  F21  C18  C17  C16   180.00   0.0  0
 Q2N  CONST_32  H8   C08  S09  C10   180.00   0.0  0
 Q2N  CONST_33  H2   C17  C16  C15   180.00   0.0  0
 Q2N  CONST_34  H12  C19  C20  C15   180.00   0.0  0
 Q2N  CONST_35  H11  C16  C15  C20   180.00   0.0  0
 Q2N  CONST_36  H6   C03  C02  C01   180.00   0.0  0
 Q2N  CONST_37  H7   C06  C01  C02   180.00   0.0  0
 Q2N  CONST_38  H4   C01  C02  C03   180.00   0.0  0
 Q2N  CONST_39  H5   C02  C03  N04   180.00   0.0  0
 Q2N  CONST_40  H3   C20  C15  C16   180.00   0.0  0
 Q2N  CONST_41  S09  C10  N12  C13     0.00   0.0  0
 Q2N  CONST_42  N11  C10  N12  C13   180.00   0.0  0
 Q2N  CONST_43  H1   N12  C10  S09   180.00   0.0  0
 Q2N  CONST_44  O22  C13  N12  C10     0.00   0.0  0
 Q2N  CONST_45  C14  C13  N12  C10   180.00   0.0  0
 Q2N  Var_01    C16  C15  C14  C13   -88.73  30.0  2
 Q2N  Var_02    C15  C14  C13  N12  -179.57  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
 Q2N  plan-1  C10  0.020
 Q2N  plan-1  N12  0.020
 Q2N  plan-1  C05  0.020
 Q2N  plan-1  C07  0.020
 Q2N  plan-1  C08  0.020
 Q2N  plan-1  S09  0.020
 Q2N  plan-1  N11  0.020
 Q2N  plan-1  H8   0.020
 Q2N  plan-2  C15  0.020
 Q2N  plan-2  C17  0.020
 Q2N  plan-2  C20  0.020
 Q2N  plan-2  C14  0.020
 Q2N  plan-2  C16  0.020
 Q2N  plan-2  C18  0.020
 Q2N  plan-2  C19  0.020
 Q2N  plan-2  F21  0.020
 Q2N  plan-2  H2   0.020
 Q2N  plan-2  H3   0.020
 Q2N  plan-2  H11  0.020
 Q2N  plan-2  H12  0.020
 Q2N  plan-3  C01  0.020
 Q2N  plan-3  C02  0.020
 Q2N  plan-3  C03  0.020
 Q2N  plan-3  N04  0.020
 Q2N  plan-3  C05  0.020
 Q2N  plan-3  C06  0.020
 Q2N  plan-3  C07  0.020
 Q2N  plan-3  H4   0.020
 Q2N  plan-3  H5   0.020
 Q2N  plan-3  H6   0.020
 Q2N  plan-3  H7   0.020
 Q2N  plan-4  C10  0.020
 Q2N  plan-4  N12  0.020
 Q2N  plan-4  C13  0.020
 Q2N  plan-4  C14  0.020
 Q2N  plan-4  O22  0.020
 Q2N  plan-4  H1   0.020

