# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:48:42 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-(3-fluorophenyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)c2cc[nH]n2
#
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
 6TZ  6TZ  3-(3-fluorophenyl)-1H-pyrazole  ligand  19  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TZ
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
 6TZ  C1    C  CR16  0  -0.222   1.8750  -1.8697   0.0359
 6TZ  C2    C  CR16  0  -0.308   0.5185  -1.5881   0.0359
 6TZ  C3    C  CR6   0   0.090   0.0691  -0.2658   0.0208
 6TZ  C4    C  CR16  0  -0.504   1.0084   0.7651   0.0058
 6TZ  C5    C  CR6   0   0.561   2.3527   0.4523   0.0067
 6TZ  C6    C  CR16  0  -0.424   2.8161  -0.8482   0.0211
 6TZ  F7    F  F     0  -0.317   3.2436   1.4578  -0.0086
 6TZ  C8    C  CR5   0   0.274  -1.3631   0.0437   0.0193
 6TZ  C9    C  CR15  0  -0.526  -1.9895   1.3085   0.0506
 6TZ  C10   C  CR15  0   0.029  -3.3337   1.0286   0.0335
 6TZ  N11   N  NR15  0  -0.412  -3.4386  -0.3095  -0.0054
 6TZ  N12   N  N     0  -0.297  -2.2686  -0.9244  -0.0151
 6TZ  H1    H  HCR6  0   0.269   2.2084  -2.8990   0.0480
 6TZ  H2    H  HCR6  0   0.257  -0.1970  -2.3985   0.0491
 6TZ  H4    H  HCR6  0   0.268   0.7053   1.8042  -0.0070
 6TZ  H6    H  HCR6  0   0.280   3.8775  -1.0571   0.0206
 6TZ  H9    H  HCR5  0   0.265  -1.5351   2.2846   0.0836
 6TZ  H10   H  HCR5  0   0.296  -4.1995   1.6694   0.0449
 6TZ  HN11  H  HNR5  0   0.424  -4.2880  -0.8510  -0.0310

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
 6TZ  C1   C2    aromatic  1.385  0.020  1.385
 6TZ  C1   C6    aromatic  1.389  0.020  1.389
 6TZ  C2   C3    aromatic  1.397  0.020  1.397
 6TZ  C3   C4    aromatic  1.395  0.020  1.395
 6TZ  C3   C8    single    1.465  0.020  1.465
 6TZ  C4   C5    aromatic  1.380  0.020  1.380
 6TZ  C5   C6    aromatic  1.381  0.020  1.381
 6TZ  C5   F7    single    1.343  0.020  1.343
 6TZ  C8   C9    aromatic  1.412  0.020  1.412
 6TZ  C8   N12   aromatic  1.326  0.020  1.326
 6TZ  C9   C10   aromatic  1.373  0.020  1.373
 6TZ  C10  N11   aromatic  1.343  0.020  1.343
 6TZ  N11  N12   aromatic  1.322  0.020  1.322
 6TZ  C1   H1    single    0.930  0.020  1.080
 6TZ  C2   H2    single    0.930  0.020  1.080
 6TZ  C4   H4    single    0.930  0.020  1.080
 6TZ  C6   H6    single    0.930  0.020  1.080
 6TZ  C9   H9    single    0.930  0.020  1.080
 6TZ  C10  H10   single    0.930  0.020  1.080
 6TZ  N11  HN11  single    0.860  0.020  1.020

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
 6TZ  H1    C1   C6   119.40  3.000
 6TZ  H1    C1   C2   119.68  3.000
 6TZ  C6    C1   C2   120.92  3.000
 6TZ  H2    C2   C3   119.79  3.000
 6TZ  H2    C2   C1   119.71  3.000
 6TZ  C3    C2   C1   120.50  3.000
 6TZ  C8    C3   C4   120.14  3.000
 6TZ  C8    C3   C2   120.96  3.000
 6TZ  C4    C3   C2   118.90  3.000
 6TZ  H4    C4   C5   119.36  3.000
 6TZ  H4    C4   C3   121.41  3.000
 6TZ  C5    C4   C3   119.23  3.000
 6TZ  F7    C5   C6   118.85  3.000
 6TZ  F7    C5   C4   118.44  3.000
 6TZ  C6    C5   C4   122.72  3.000
 6TZ  H6    C6   C5   120.75  3.000
 6TZ  H6    C6   C1   121.52  3.000
 6TZ  C5    C6   C1   117.73  3.000
 6TZ  N12   C8   C9   110.59  3.000
 6TZ  N12   C8   C3   120.88  3.000
 6TZ  C9    C8   C3   128.53  3.000
 6TZ  H9    C9   C10  126.72  3.000
 6TZ  H9    C9   C8   128.71  3.000
 6TZ  C10   C9   C8   104.56  3.000
 6TZ  H10   C10  N11  122.03  3.000
 6TZ  H10   C10  C9   131.71  3.000
 6TZ  N11   C10  C9   106.26  3.000
 6TZ  HN11  N11  N12  119.73  3.000
 6TZ  HN11  N11  C10  127.02  3.000
 6TZ  N12   N11  C10  113.25  3.000
 6TZ  N11   N12  C8   105.34  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
 6TZ  CONST_01  C4    C3   C2   C1     0.00  0.0  0
 6TZ  CONST_02  C8    C3   C2   C1   180.00  0.0  0
 6TZ  CONST_03  C4    C5   C6   C1     0.00  0.0  0
 6TZ  CONST_04  C5    C6   C1   C2     0.00  0.0  0
 6TZ  CONST_05  C5    C4   C3   C2     0.00  0.0  0
 6TZ  CONST_06  C9    C8   C3   C2   180.00  0.0  0
 6TZ  CONST_07  N12   C8   C3   C2     0.00  0.0  0
 6TZ  CONST_08  C6    C1   C2   C3     0.00  0.0  0
 6TZ  CONST_09  C6    C5   C4   C3     0.00  0.0  0
 6TZ  CONST_10  C10   C9   C8   C3   180.00  0.0  0
 6TZ  CONST_11  N11   N12  C8   C3   180.00  0.0  0
 6TZ  CONST_12  C9    C8   C3   C4     0.00  0.0  0
 6TZ  CONST_13  N12   C8   C3   C4   180.00  0.0  0
 6TZ  CONST_14  C8    C3   C4   C5   180.00  0.0  0
 6TZ  CONST_15  N11   C10  C9   C8     0.00  0.0  0
 6TZ  CONST_16  C10   N11  N12  C8     0.00  0.0  0
 6TZ  CONST_17  N11   N12  C8   C9     0.00  0.0  0
 6TZ  CONST_18  N12   N11  C10  C9     0.00  0.0  0
 6TZ  CONST_19  N12   C8   C9   C10    0.00  0.0  0
 6TZ  CONST_20  F7    C5   C6   C1   180.00  0.0  0
 6TZ  CONST_21  F7    C5   C4   C3   180.00  0.0  0
 6TZ  CONST_22  H6    C6   C1   C2   180.00  0.0  0
 6TZ  CONST_23  H4    C4   C3   C2   180.00  0.0  0
 6TZ  CONST_24  H1    C1   C2   C3   180.00  0.0  0
 6TZ  CONST_25  H9    C9   C8   C3     0.00  0.0  0
 6TZ  CONST_26  H2    C2   C3   C4   180.00  0.0  0
 6TZ  CONST_27  H10   C10  C9   C8   180.00  0.0  0
 6TZ  CONST_28  HN11  N11  N12  C8   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
 6TZ  plan-1  C3    0.020
 6TZ  plan-1  C8    0.020
 6TZ  plan-1  C9    0.020
 6TZ  plan-1  C10   0.020
 6TZ  plan-1  N11   0.020
 6TZ  plan-1  N12   0.020
 6TZ  plan-1  H9    0.020
 6TZ  plan-1  H10   0.020
 6TZ  plan-1  HN11  0.020
 6TZ  plan-2  C1    0.020
 6TZ  plan-2  C2    0.020
 6TZ  plan-2  C3    0.020
 6TZ  plan-2  C4    0.020
 6TZ  plan-2  C5    0.020
 6TZ  plan-2  C6    0.020
 6TZ  plan-2  F7    0.020
 6TZ  plan-2  C8    0.020
 6TZ  plan-2  H1    0.020
 6TZ  plan-2  H2    0.020
 6TZ  plan-2  H4    0.020
 6TZ  plan-2  H6    0.020

