# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:17:17 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC(=O)Nc2cccnc2)c(F)c1
#
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
 H4G  H4G  2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide  ligand  28  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H4G
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
 H4G  N1   N  NH1   0  -0.746  -1.8258  -0.8162  -0.1256
 H4G  C4   C  CR16  0  -0.211  -3.2061   1.2123   0.2150
 H4G  C5   C  CR16  0  -0.312  -4.4956   1.7184   0.2782
 H4G  C6   C  CR16  0  -0.085  -5.5755   0.8716   0.0962
 H4G  C7   C  CR16  0  -0.145  -4.2027  -0.9166  -0.2026
 H4G  C8   C  CR6   0  -0.063   1.8817  -0.8466   0.0599
 H4G  C10  C  CR16  0  -0.411   3.9782  -0.5633   1.2546
 H4G  C13  C  CR6   0   0.549   2.4134  -0.0640  -0.9535
 H4G  C1   C  CH2   0  -0.688   0.4992  -1.4064  -0.0415
 H4G  C2   C  C     0   0.565  -0.5728  -0.3358   0.0848
 H4G  C3   C  CR6   0   0.288  -3.0449  -0.1495  -0.0316
 H4G  N2   N  N     0  -0.387  -5.4272  -0.4272  -0.1422
 H4G  O1   O  O     0  -0.449  -0.3229   0.8193   0.3623
 H4G  C9   C  CR16  0  -0.274   2.6927  -1.0800   1.1637
 H4G  C11  C  CR6   0   0.532   4.4468   0.2059   0.2091
 H4G  C12  C  CR16  0  -0.556   3.6834   0.4741  -0.9118
 H4G  F1   F  F     0  -0.303   1.6590   0.1771  -2.0346
 H4G  F2   F  F     0  -0.310   5.6856   0.7120   0.2707
 H4G  H1   H  HNH1  0   0.422  -1.8948  -1.8011  -0.3376
 H4G  H2   H  HCR6  0   0.294  -2.3611   1.8662   0.3523
 H4G  H3   H  HCR6  0   0.274  -4.6558   2.7710   0.4669
 H4G  H4   H  HCR6  0   0.264  -6.5903   1.2487   0.1422
 H4G  H5   H  HCR6  0   0.273  -4.1125  -1.9822  -0.3970
 H4G  H6   H  HCR6  0   0.285   4.5982  -0.7593   2.1189
 H4G  H7   H  HCH2  0   0.304   0.3587  -1.9515  -0.9794
 H4G  H8   H  HCH2  0   0.314   0.3413  -2.1389   0.7547
 H4G  H9   H  HCR6  0   0.275   2.3113  -1.6857   1.9761
 H4G  H10  H  HCR6  0   0.303   4.0640   1.0785  -1.7248

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
 H4G  C5   C4   aromatic  1.387  0.020  1.387
 H4G  C5   C6   aromatic  1.384  0.020  1.384
 H4G  C4   C3   aromatic  1.393  0.020  1.393
 H4G  F1   C13  single    1.340  0.020  1.340
 H4G  C6   N2   aromatic  1.329  0.020  1.329
 H4G  O1   C2   double    1.214  0.020  1.214
 H4G  C12  C13  aromatic  1.380  0.020  1.380
 H4G  C12  C11  aromatic  1.382  0.020  1.382
 H4G  C13  C8   aromatic  1.386  0.020  1.386
 H4G  C3   N1   single    1.393  0.020  1.393
 H4G  C3   C7   aromatic  1.399  0.020  1.399
 H4G  C2   N1   single    1.358  0.020  1.358
 H4G  C2   C1   single    1.520  0.020  1.520
 H4G  N2   C7   aromatic  1.320  0.020  1.320
 H4G  C1   C8   single    1.495  0.020  1.495
 H4G  C8   C9   aromatic  1.390  0.020  1.390
 H4G  C11  F2   single    1.340  0.020  1.340
 H4G  C11  C10  aromatic  1.380  0.020  1.380
 H4G  C10  C9   aromatic  1.388  0.020  1.388
 H4G  N1   H1   single    0.860  0.020  1.020
 H4G  C4   H2   single    0.930  0.020  1.080
 H4G  C5   H3   single    0.930  0.020  1.080
 H4G  C6   H4   single    0.930  0.020  1.080
 H4G  C7   H5   single    0.930  0.020  1.080
 H4G  C10  H6   single    0.930  0.020  1.080
 H4G  C1   H7   single    0.970  0.020  1.090
 H4G  C1   H8   single    0.970  0.020  1.090
 H4G  C9   H9   single    0.930  0.020  1.080
 H4G  C12  H10  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
 H4G  H1   N1   C3   114.92  3.000
 H4G  H1   N1   C2   116.14  3.000
 H4G  C3   N1   C2   128.88  3.000
 H4G  H2   C4   C3   121.68  3.000
 H4G  H2   C4   C5   120.14  3.000
 H4G  C3   C4   C5   118.18  3.000
 H4G  H3   C5   C6   120.19  3.000
 H4G  H3   C5   C4   120.06  3.000
 H4G  C6   C5   C4   119.75  3.000
 H4G  H4   C6   N2   116.89  3.000
 H4G  H4   C6   C5   120.81  3.000
 H4G  N2   C6   C5   122.31  3.000
 H4G  H5   C7   N2   116.66  3.000
 H4G  H5   C7   C3   119.38  3.000
 H4G  N2   C7   C3   123.97  3.000
 H4G  C9   C8   C1   122.06  3.000
 H4G  C9   C8   C13  116.85  3.000
 H4G  C1   C8   C13  121.10  3.000
 H4G  H6   C10  C11  120.78  3.000
 H4G  H6   C10  C9   121.04  3.000
 H4G  C11  C10  C9   118.18  3.000
 H4G  F1   C13  C12  118.18  3.000
 H4G  C12  C13  C8   123.44  3.000
 H4G  F1   C13  C8   118.38  3.000
 H4G  H8   C1   H7   105.79  3.000
 H4G  H8   C1   C2   108.03  3.000
 H4G  H7   C1   C2   109.36  3.000
 H4G  H8   C1   C8   109.58  3.000
 H4G  H7   C1   C8   111.31  3.000
 H4G  C2   C1   C8   112.50  3.000
 H4G  O1   C2   C1   122.95  3.000
 H4G  C1   C2   N1   112.86  3.000
 H4G  O1   C2   N1   124.18  3.000
 H4G  C7   C3   C4   117.50  3.000
 H4G  C7   C3   N1   116.97  3.000
 H4G  C4   C3   N1   125.53  3.000
 H4G  C7   N2   C6   118.30  3.000
 H4G  H9   C9   C10  119.03  3.000
 H4G  H9   C9   C8   118.97  3.000
 H4G  C10  C9   C8   122.00  3.000
 H4G  F2   C11  C12  118.34  3.000
 H4G  F2   C11  C10  119.32  3.000
 H4G  C12  C11  C10  122.34  3.000
 H4G  H10  C12  C11  121.55  3.000
 H4G  H10  C12  C13  121.25  3.000
 H4G  C11  C12  C13  117.20  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
 H4G  CONST_01  N2   C6   C5   C4     0.00   0.0  0
 H4G  CONST_02  N2   C7   C3   C4     0.00   0.0  0
 H4G  CONST_03  C7   C3   C4   C5     0.00   0.0  0
 H4G  CONST_04  C7   N2   C6   C5     0.00   0.0  0
 H4G  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 H4G  CONST_06  C3   C7   N2   C6     0.00   0.0  0
 H4G  CONST_07  C11  C12  C13  C8     0.00   0.0  0
 H4G  CONST_08  C11  C10  C9   C8     0.00   0.0  0
 H4G  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 H4G  CONST_10  C13  C8   C9   C10    0.00   0.0  0
 H4G  CONST_11  C12  C13  C8   C9     0.00   0.0  0
 H4G  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 H4G  CONST_13  C5   C4   C3   N1   180.00   0.0  0
 H4G  CONST_14  N2   C7   C3   N1   180.00   0.0  0
 H4G  CONST_15  C1   C8   C9   C10  180.00   0.0  0
 H4G  CONST_16  F2   C11  C12  C13  180.00   0.0  0
 H4G  CONST_17  C12  C13  C8   C1   180.00   0.0  0
 H4G  CONST_18  F1   C13  C8   C9   180.00   0.0  0
 H4G  CONST_19  F2   C11  C10  C9   180.00   0.0  0
 H4G  CONST_20  F1   C13  C12  C11  180.00   0.0  0
 H4G  CONST_21  H4   C6   C5   C4   180.00   0.0  0
 H4G  CONST_22  H5   C7   C3   C4   180.00   0.0  0
 H4G  CONST_23  H2   C4   C5   C6   180.00   0.0  0
 H4G  CONST_24  H10  C12  C13  C8   180.00   0.0  0
 H4G  CONST_25  H6   C10  C9   C8   180.00   0.0  0
 H4G  CONST_26  H9   C9   C8   C13  180.00   0.0  0
 H4G  CONST_27  H3   C5   C4   C3   180.00   0.0  0
 H4G  CONST_28  C2   N1   C3   C4     0.00   0.0  0
 H4G  CONST_29  C2   N1   C3   C7   180.00   0.0  0
 H4G  CONST_30  H1   N1   C3   C4   180.00   0.0  0
 H4G  CONST_31  C3   N1   C2   C1   180.00   0.0  0
 H4G  CONST_32  O1   C2   N1   C3     0.00   0.0  0
 H4G  Var_01    C2   C1   C8   C13  -70.50  30.0  2
 H4G  Var_02    C8   C1   C2   N1   174.45  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
 H4G  plan-1  N1   0.020
 H4G  plan-1  C4   0.020
 H4G  plan-1  C5   0.020
 H4G  plan-1  C6   0.020
 H4G  plan-1  C7   0.020
 H4G  plan-1  C3   0.020
 H4G  plan-1  N2   0.020
 H4G  plan-1  H2   0.020
 H4G  plan-1  H3   0.020
 H4G  plan-1  H4   0.020
 H4G  plan-1  H5   0.020
 H4G  plan-2  C8   0.020
 H4G  plan-2  C10  0.020
 H4G  plan-2  C13  0.020
 H4G  plan-2  C1   0.020
 H4G  plan-2  C9   0.020
 H4G  plan-2  C11  0.020
 H4G  plan-2  C12  0.020
 H4G  plan-2  F1   0.020
 H4G  plan-2  F2   0.020
 H4G  plan-2  H6   0.020
 H4G  plan-2  H9   0.020
 H4G  plan-2  H10  0.020
 H4G  plan-3  N1   0.020
 H4G  plan-3  C1   0.020
 H4G  plan-3  C2   0.020
 H4G  plan-3  C3   0.020
 H4G  plan-3  O1   0.020
 H4G  plan-3  H1   0.020

