# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:36:18 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2n[nH]cc2c3ccncc3
#
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
 GG5  GG5  4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine  ligand  28  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GG5
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
 GG5  C1   C  CR16  0  -0.062   0.5070   3.6403  -2.7266
 GG5  N2   N  N     0  -0.413  -0.3053   3.8207  -1.6897
 GG5  C3   C  CR16  0  -0.061  -0.4774   2.7829  -0.8800
 GG5  C4   C  CR16  0  -0.410   0.1292   1.5500  -1.0592
 GG5  C5   C  CR6   0   0.165   0.9843   1.3568  -2.1443
 GG5  C6   C  CR16  0  -0.398   1.1673   2.4537  -2.9906
 GG5  C7   C  CR5   0  -0.145   1.6619   0.0921  -2.4130
 GG5  C8   C  CR15  0   0.019   2.1424  -0.3179  -3.6441
 GG5  N9   N  NR15  0  -0.428   2.7190  -1.5058  -3.4529
 GG5  N11  N  N     0  -0.267   2.6591  -1.9217  -2.1946
 GG5  C12  C  CR5   0   0.222   2.0196  -0.9695  -1.5406
 GG5  C13  C  CR6   0   0.008   1.8038  -1.1017  -0.0859
 GG5  C14  C  CR16  0  -0.270   0.5947  -1.5794   0.4146
 GG5  C15  C  CR16  0  -0.404   0.3904  -1.7154   1.7793
 GG5  C16  C  CR6   0   0.526   1.4207  -1.3765   2.6357
 GG5  C17  C  CR16  0  -0.403   2.6354  -0.9062   2.1764
 GG5  C18  C  CR16  0  -0.259   2.8189  -0.7724   0.8076
 GG5  F19  F  F     0  -0.313   1.2352  -1.5100   3.9580
 GG5  H1   H  HCR6  0   0.263   0.6518   4.4908  -3.3836
 GG5  H3   H  HCR6  0   0.263  -1.1404   2.9311  -0.0345
 GG5  H4   H  HCR6  0   0.268  -0.0780   0.7588  -0.3544
 GG5  H6   H  HCR6  0   0.262   1.8313   2.3987  -3.8430
 GG5  H8   H  HCR5  0   0.299   2.1084   0.1480  -4.6156
 GG5  HN9  H  HNR5  0   0.428   3.1330  -2.0976  -4.1561
 GG5  H14  H  HCR6  0   0.275  -0.2030  -1.8437  -0.2682
 GG5  H15  H  HCR6  0   0.284  -0.5506  -2.0825   2.1667
 GG5  H17  H  HCR6  0   0.283   3.4232  -0.6472   2.8715
 GG5  H18  H  HCR6  0   0.266   3.7645  -0.4019   0.4341

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
 GG5  C1   C6   aromatic  1.383  0.020  1.383
 GG5  C1   N2   aromatic  1.329  0.020  1.329
 GG5  C1   H1   single    0.930  0.020  1.080
 GG5  N2   C3   aromatic  1.328  0.020  1.328
 GG5  C3   C4   aromatic  1.386  0.020  1.386
 GG5  C3   H3   single    0.930  0.020  1.080
 GG5  C4   C5   aromatic  1.395  0.020  1.395
 GG5  C4   H4   single    0.930  0.020  1.080
 GG5  C5   C6   aromatic  1.397  0.020  1.397
 GG5  C5   C7   single    1.460  0.020  1.460
 GG5  C6   H6   single    0.930  0.020  1.080
 GG5  C7   C12  single    1.420  0.020  1.420
 GG5  C7   C8   double    1.384  0.020  1.384
 GG5  C8   N9   single    1.334  0.020  1.334
 GG5  C8   H8   single    0.930  0.020  1.080
 GG5  N9   N11  single    1.327  0.020  1.327
 GG5  N9   HN9  single    0.860  0.020  1.020
 GG5  N11  C12  double    1.320  0.020  1.320
 GG5  C12  C13  single    1.477  0.020  1.477
 GG5  C13  C14  aromatic  1.393  0.020  1.393
 GG5  C13  C18  aromatic  1.392  0.020  1.392
 GG5  C14  C15  aromatic  1.387  0.020  1.387
 GG5  C14  H14  single    0.930  0.020  1.080
 GG5  C15  C16  aromatic  1.382  0.020  1.382
 GG5  C15  H15  single    0.930  0.020  1.080
 GG5  C16  F19  single    1.342  0.020  1.342
 GG5  C16  C17  aromatic  1.381  0.020  1.381
 GG5  C17  C18  aromatic  1.388  0.020  1.388
 GG5  C17  H17  single    0.930  0.020  1.080
 GG5  C18  H18  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
 GG5  H1   C1   C6   119.56  3.000
 GG5  H1   C1   N2   116.60  3.000
 GG5  C6   C1   N2   123.84  3.000
 GG5  C3   N2   C1   116.67  3.000
 GG5  H3   C3   C4   119.34  3.000
 GG5  H3   C3   N2   116.61  3.000
 GG5  C4   C3   N2   124.05  3.000
 GG5  H4   C4   C5   121.59  3.000
 GG5  H4   C4   C3   118.92  3.000
 GG5  C5   C4   C3   119.48  3.000
 GG5  C7   C5   C6   120.52  3.000
 GG5  C7   C5   C4   123.21  3.000
 GG5  C6   C5   C4   116.27  3.000
 GG5  H6   C6   C5   121.17  3.000
 GG5  H6   C6   C1   119.13  3.000
 GG5  C5   C6   C1   119.68  3.000
 GG5  C12  C7   C8   103.75  3.000
 GG5  C8   C7   C5   125.57  3.000
 GG5  C12  C7   C5   130.67  3.000
 GG5  H8   C8   N9   121.84  3.000
 GG5  H8   C8   C7   131.52  3.000
 GG5  N9   C8   C7   106.64  3.000
 GG5  HN9  N9   N11  119.74  3.000
 GG5  HN9  N9   C8   126.89  3.000
 GG5  N11  N9   C8   113.30  3.000
 GG5  C12  N11  N9   105.40  3.000
 GG5  C13  C12  N11  119.62  3.000
 GG5  C13  C12  C7   129.45  3.000
 GG5  N11  C12  C7   110.91  3.000
 GG5  C18  C13  C14  118.91  3.000
 GG5  C18  C13  C12  120.31  3.000
 GG5  C14  C13  C12  120.77  3.000
 GG5  H14  C14  C15  119.22  3.000
 GG5  H14  C14  C13  119.77  3.000
 GG5  C15  C14  C13  121.01  3.000
 GG5  H15  C15  C16  120.65  3.000
 GG5  H15  C15  C14  120.92  3.000
 GG5  C16  C15  C14  118.43  3.000
 GG5  F19  C16  C17  118.89  3.000
 GG5  C17  C16  C15  122.21  3.000
 GG5  F19  C16  C15  118.90  3.000
 GG5  H17  C17  C18  120.95  3.000
 GG5  H17  C17  C16  120.55  3.000
 GG5  C18  C17  C16  118.50  3.000
 GG5  H18  C18  C17  119.28  3.000
 GG5  H18  C18  C13  119.79  3.000
 GG5  C17  C18  C13  120.93  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
 GG5  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 GG5  CONST_02  C4   C3   N2   C1     0.00   0.0  0
 GG5  CONST_03  C5   C6   C1   N2     0.00   0.0  0
 GG5  CONST_04  C5   C4   C3   N2     0.00   0.0  0
 GG5  CONST_05  C6   C1   N2   C3     0.00   0.0  0
 GG5  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 GG5  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 GG5  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 GG5  CONST_09  C17  C18  C13  C14    0.00   0.0  0
 GG5  CONST_10  C17  C16  C15  C14    0.00   0.0  0
 GG5  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 GG5  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 GG5  CONST_13  C7   C5   C6   C1   180.00   0.0  0
 GG5  CONST_14  C7   C5   C4   C3   180.00   0.0  0
 GG5  CONST_15  C15  C14  C13  C12  180.00   0.0  0
 GG5  CONST_16  C17  C18  C13  C12  180.00   0.0  0
 GG5  CONST_17  F19  C16  C15  C14  180.00   0.0  0
 GG5  CONST_18  F19  C16  C17  C18  180.00   0.0  0
 GG5  CONST_19  H3   C3   N2   C1   180.00   0.0  0
 GG5  CONST_20  H6   C6   C1   N2   180.00   0.0  0
 GG5  CONST_21  H4   C4   C3   N2   180.00   0.0  0
 GG5  CONST_22  H1   C1   N2   C3   180.00   0.0  0
 GG5  CONST_23  H14  C14  C13  C12    0.00   0.0  0
 GG5  CONST_24  H18  C18  C13  C12    0.00   0.0  0
 GG5  CONST_25  H15  C15  C14  C13  180.00   0.0  0
 GG5  CONST_26  H17  C17  C18  C13  180.00   0.0  0
 GG5  Var_01    C12  C7   C5   C4   -24.64  30.0  2
 GG5  Var_02    C14  C13  C12  C7    84.25  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
 GG5  plan-1  C5   0.020
 GG5  plan-1  C7   0.020
 GG5  plan-1  C8   0.020
 GG5  plan-1  N9   0.020
 GG5  plan-1  N11  0.020
 GG5  plan-1  C12  0.020
 GG5  plan-1  C13  0.020
 GG5  plan-1  H8   0.020
 GG5  plan-1  HN9  0.020
 GG5  plan-2  C1   0.020
 GG5  plan-2  N2   0.020
 GG5  plan-2  C3   0.020
 GG5  plan-2  C4   0.020
 GG5  plan-2  C5   0.020
 GG5  plan-2  C6   0.020
 GG5  plan-2  C7   0.020
 GG5  plan-2  H1   0.020
 GG5  plan-2  H3   0.020
 GG5  plan-2  H4   0.020
 GG5  plan-2  H6   0.020
 GG5  plan-3  C12  0.020
 GG5  plan-3  C13  0.020
 GG5  plan-3  C14  0.020
 GG5  plan-3  C15  0.020
 GG5  plan-3  C16  0.020
 GG5  plan-3  C17  0.020
 GG5  plan-3  C18  0.020
 GG5  plan-3  F19  0.020
 GG5  plan-3  H14  0.020
 GG5  plan-3  H15  0.020
 GG5  plan-3  H17  0.020
 GG5  plan-3  H18  0.020

