# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:56:29 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2c[nH]nc2c3ccncc3
#
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
 29B  29B  4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine  ligand  28  18  .  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_29B
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
 29B  C1    C  CR16  0  -0.394   2.5516  -0.9774   1.0243
 29B  C2    C  CR6   0   0.513   3.5880  -0.5829   0.1997
 29B  C3    C  CR16  0  -0.396   3.4575   0.4665  -0.6882
 29B  C4    C  CR16  0  -0.295   2.2431   1.1348  -0.7520
 29B  C5    C  CR6   0   0.016   1.1729   0.7686   0.0639
 29B  C6    C  CR16  0  -0.289   1.3495  -0.2919   0.9538
 29B  C7    C  CR5   0  -0.150  -0.0941   1.5044   0.0093
 29B  C8    C  CR5   0   0.262  -1.4263   1.0204  -0.0241
 29B  N9    N  N     0  -0.280  -2.2940   2.0214  -0.0065
 29B  N10   N  NR15  0  -0.421  -1.5602   3.1185   0.0300
 29B  C11   C  CR15  0   0.013  -0.2425   2.8750   0.0397
 29B  C12   C  CR6   0   0.125  -1.9125  -0.3595  -0.1009
 29B  C13   C  CR16  0  -0.377  -1.2300  -1.3393  -0.8185
 29B  C14   C  CR16  0  -0.059  -1.7532  -2.6211  -0.8715
 29B  N15   N  N     0  -0.409  -2.8833  -2.9824  -0.2745
 29B  C16   C  CR16  0  -0.062  -3.5367  -2.0456   0.4041
 29B  C17   C  CR16  0  -0.359  -3.1011  -0.7359   0.5210
 29B  F18   F  F     0  -0.315   4.7574  -1.2400   0.2659
 29B  HN10  H  HNR5  0   0.428  -2.0085   4.0213   0.0451
 29B  H1    H  HCR6  0   0.281   2.6797  -1.7988   1.7168
 29B  H3    H  HCR6  0   0.281   4.2831   0.7548  -1.3257
 29B  H4    H  HCR6  0   0.262   2.1276   1.9470  -1.4583
 29B  H6    H  HCR6  0   0.262   0.5412  -0.5846   1.6114
 29B  H11   H  HCR5  0   0.299   0.4879   3.6657   0.0913
 29B  H13   H  HCR6  0   0.269  -0.3118  -1.1154  -1.3437
 29B  H14   H  HCR6  0   0.265  -1.2315  -3.3905  -1.4300
 29B  H16   H  HCR6  0   0.264  -4.4582  -2.3510   0.8875
 29B  H17   H  HCR6  0   0.265  -3.6760  -0.0254   1.0990

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
 29B  C6    C1   aromatic  1.386  0.020  1.386
 29B  C2    C1   aromatic  1.382  0.020  1.382
 29B  C1    H1   single    0.930  0.020  1.080
 29B  C3    C2   aromatic  1.381  0.020  1.381
 29B  C2    F18  single    1.343  0.020  1.343
 29B  C4    C3   aromatic  1.388  0.020  1.388
 29B  C3    H3   single    0.930  0.020  1.080
 29B  C4    C5   aromatic  1.395  0.020  1.395
 29B  C4    H4   single    0.930  0.020  1.080
 29B  C7    C5   single    1.466  0.020  1.466
 29B  C5    C6   aromatic  1.396  0.020  1.396
 29B  C6    H6   single    0.930  0.020  1.080
 29B  C8    C7   aromatic  1.418  0.020  1.418
 29B  C7    C11  aromatic  1.379  0.020  1.379
 29B  C12   C8   single    1.465  0.020  1.465
 29B  N9    C8   aromatic  1.325  0.020  1.325
 29B  N9    N10  aromatic  1.320  0.020  1.320
 29B  HN10  N10  single    0.860  0.020  1.020
 29B  N10   C11  aromatic  1.340  0.020  1.340
 29B  C11   H11  single    0.930  0.020  1.080
 29B  C13   C12  aromatic  1.393  0.020  1.393
 29B  C12   C17  aromatic  1.393  0.020  1.393
 29B  C14   C13  aromatic  1.386  0.020  1.386
 29B  C13   H13  single    0.930  0.020  1.080
 29B  C14   N15  aromatic  1.328  0.020  1.328
 29B  C14   H14  single    0.930  0.020  1.080
 29B  N15   C16  aromatic  1.329  0.020  1.329
 29B  C16   C17  aromatic  1.385  0.020  1.385
 29B  C16   H16  single    0.930  0.020  1.080
 29B  C17   H17  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
 29B  H1    C1   C6   120.72  3.000
 29B  H1    C1   C2   120.66  3.000
 29B  C6    C1   C2   118.62  3.000
 29B  F18   C2   C3   119.07  3.000
 29B  F18   C2   C1   118.94  3.000
 29B  C3    C2   C1   121.99  3.000
 29B  H3    C3   C4   120.81  3.000
 29B  H3    C3   C2   120.61  3.000
 29B  C4    C3   C2   118.58  3.000
 29B  H4    C4   C5   119.79  3.000
 29B  H4    C4   C3   119.00  3.000
 29B  C5    C4   C3   121.21  3.000
 29B  C7    C5   C6   120.96  3.000
 29B  C6    C5   C4   118.39  3.000
 29B  C7    C5   C4   120.64  3.000
 29B  H6    C6   C5   119.89  3.000
 29B  H6    C6   C1   118.90  3.000
 29B  C5    C6   C1   121.21  3.000
 29B  C11   C7   C8   103.81  3.000
 29B  C11   C7   C5   126.23  3.000
 29B  C8    C7   C5   129.91  3.000
 29B  C12   C8   N9   119.67  3.000
 29B  N9    C8   C7   110.93  3.000
 29B  C12   C8   C7   129.39  3.000
 29B  N10   N9   C8   105.32  3.000
 29B  HN10  N10  C11  126.86  3.000
 29B  C11   N10  N9   113.31  3.000
 29B  HN10  N10  N9   119.83  3.000
 29B  H11   C11  N10  122.24  3.000
 29B  H11   C11  C7   131.10  3.000
 29B  N10   C11  C7   106.64  3.000
 29B  C17   C12  C13  117.24  3.000
 29B  C17   C12  C8   120.94  3.000
 29B  C13   C12  C8   121.80  3.000
 29B  H13   C13  C14  119.58  3.000
 29B  H13   C13  C12  121.37  3.000
 29B  C14   C13  C12  119.04  3.000
 29B  H14   C14  N15  116.60  3.000
 29B  H14   C14  C13  119.63  3.000
 29B  N15   C14  C13  123.76  3.000
 29B  C16   N15  C14  117.15  3.000
 29B  H16   C16  C17  119.73  3.000
 29B  H16   C16  N15  116.55  3.000
 29B  C17   C16  N15  123.72  3.000
 29B  H17   C17  C16  119.94  3.000
 29B  H17   C17  C12  120.97  3.000
 29B  C16   C17  C12  119.08  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
 29B  CONST_01  C4    C5   C6   C1     0.00  0.0  0
 29B  CONST_02  C7    C5   C6   C1   180.00  0.0  0
 29B  CONST_03  C4    C3   C2   C1     0.00  0.0  0
 29B  CONST_04  C5    C6   C1   C2     0.00  0.0  0
 29B  CONST_05  C5    C4   C3   C2     0.00  0.0  0
 29B  CONST_06  C6    C1   C2   C3     0.00  0.0  0
 29B  CONST_07  C7    C5   C4   C3   180.00  0.0  0
 29B  CONST_08  C6    C5   C4   C3     0.00  0.0  0
 29B  CONST_11  C12   C8   C7   C5     0.00  0.0  0
 29B  CONST_12  N9    C8   C7   C5   180.00  0.0  0
 29B  CONST_13  N10   C11  C7   C5   180.00  0.0  0
 29B  CONST_18  N10   N9   C8   C7     0.00  0.0  0
 29B  CONST_19  N9    N10  C11  C7     0.00  0.0  0
 29B  CONST_20  N10   C11  C7   C8     0.00  0.0  0
 29B  CONST_21  C14   C13  C12  C8   180.00  0.0  0
 29B  CONST_22  C16   C17  C12  C8   180.00  0.0  0
 29B  CONST_23  C11   N10  N9   C8     0.00  0.0  0
 29B  CONST_24  C11   C7   C8   N9     0.00  0.0  0
 29B  CONST_27  C12   C8   N9   N10  180.00  0.0  0
 29B  CONST_28  C12   C8   C7   C11  180.00  0.0  0
 29B  CONST_29  N15   C14  C13  C12    0.00  0.0  0
 29B  CONST_30  N15   C16  C17  C12    0.00  0.0  0
 29B  CONST_31  C16   C17  C12  C13    0.00  0.0  0
 29B  CONST_32  C16   N15  C14  C13    0.00  0.0  0
 29B  CONST_33  C17   C12  C13  C14    0.00  0.0  0
 29B  CONST_34  C17   C16  N15  C14    0.00  0.0  0
 29B  CONST_35  F18   C2   C3   C4   180.00  0.0  0
 29B  CONST_36  F18   C2   C1   C6   180.00  0.0  0
 29B  CONST_37  H3    C3   C2   C1   180.00  0.0  0
 29B  CONST_38  H6    C6   C1   C2   180.00  0.0  0
 29B  CONST_39  H4    C4   C3   C2   180.00  0.0  0
 29B  CONST_40  H1    C1   C2   C3   180.00  0.0  0
 29B  CONST_41  H11   C11  C7   C5     0.00  0.0  0
 29B  CONST_42  HN10  N10  C11  C7   180.00  0.0  0
 29B  CONST_43  H13   C13  C12  C8     0.00  0.0  0
 29B  CONST_44  H17   C17  C12  C8     0.00  0.0  0
 29B  CONST_45  H14   C14  C13  C12  180.00  0.0  0
 29B  CONST_46  H16   C16  C17  C12  180.00  0.0  0

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
 29B  plan-1  C5    0.020
 29B  plan-1  C7    0.020
 29B  plan-1  C8    0.020
 29B  plan-1  N9    0.020
 29B  plan-1  N10   0.020
 29B  plan-1  C11   0.020
 29B  plan-1  C12   0.020
 29B  plan-1  HN10  0.020
 29B  plan-1  H11   0.020
 29B  plan-2  C1    0.020
 29B  plan-2  C2    0.020
 29B  plan-2  C3    0.020
 29B  plan-2  C4    0.020
 29B  plan-2  C5    0.020
 29B  plan-2  C6    0.020
 29B  plan-2  C7    0.020
 29B  plan-2  F18   0.020
 29B  plan-2  H1    0.020
 29B  plan-2  H3    0.020
 29B  plan-2  H4    0.020
 29B  plan-2  H6    0.020
 29B  plan-3  C8    0.020
 29B  plan-3  C12   0.020
 29B  plan-3  C13   0.020
 29B  plan-3  C14   0.020
 29B  plan-3  N15   0.020
 29B  plan-3  C16   0.020
 29B  plan-3  C17   0.020
 29B  plan-3  H13   0.020
 29B  plan-3  H14   0.020
 29B  plan-3  H16   0.020
 29B  plan-3  H17   0.020

