# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:24:54 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1NCc2cc[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
 UWV  UWV  2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline  ligand  24  14  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UWV
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
 UWV  N1   N  NR15  0  -0.423  -18.8952  15.5961  25.2377
 UWV  C4   C  CR16  0  -0.324  -21.5477  12.0277  25.9161
 UWV  C5   C  CR6   0   0.216  -21.4957  12.5939  27.1937
 UWV  C6   C  CH2   0  -0.393  -19.0477  12.6860  27.2593
 UWV  C7   C  CR5   0   0.250  -18.7946  13.7358  26.2143
 UWV  C8   C  CR15  0  -0.508  -17.9522  13.6442  25.0897
 UWV  N    N  NH1   0  -0.666  -20.3321  12.7649  27.9067
 UWV  C    C  CR6   0   0.453  -22.7252  12.9421  27.7644
 UWV  C1   C  CR16  0  -0.406  -23.9327  12.7493  27.1376
 UWV  C2   C  CR16  0  -0.281  -23.9578  12.1761  25.8696
 UWV  C3   C  CR16  0  -0.259  -22.7603  11.8186  25.2707
 UWV  C9   C  CR15  0   0.023  -18.0488  14.8763  24.4858
 UWV  F    F  F     0  -0.326  -22.7045  13.4957  28.9972
 UWV  N2   N  N     0  -0.289  -19.3582  14.9277  26.2882
 UWV  H1   H  HNR5  0   0.419  -19.1977  16.5425  25.0736
 UWV  H3   H  HCH2  0   0.254  -18.9113  11.6960  26.8172
 UWV  H4   H  HCH2  0   0.280  -18.2927  12.7599  28.0443
 UWV  H5   H  HCR5  0   0.258  -17.3661  12.7994  24.7669
 UWV  H6   H  HNH1  0   0.383  -20.3788  13.4541  28.6390
 UWV  H7   H  HCR6  0   0.273  -24.8469  13.0416  27.6387
 UWV  H8   H  HCR6  0   0.256  -24.9014  12.0174  25.3661
 UWV  H9   H  HCR6  0   0.255  -22.7585  11.3742  24.2838
 UWV  H10  H  HCR5  0   0.289  -17.5926  15.2785  23.5963
 UWV  H2   H  HCR6  0   0.268  -20.6318  11.7473  25.4140

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
 UWV  C9  C8   aromatic  1.376  0.020  1.376
 UWV  C9  N1   aromatic  1.342  0.020  1.342
 UWV  C8  C7   aromatic  1.408  0.020  1.408
 UWV  C3  C2   aromatic  1.386  0.020  1.386
 UWV  C3  C4   aromatic  1.390  0.020  1.390
 UWV  N1  N2   aromatic  1.328  0.020  1.328
 UWV  C2  C1   aromatic  1.392  0.020  1.392
 UWV  C4  C5   aromatic  1.398  0.020  1.398
 UWV  C7  N2   aromatic  1.321  0.020  1.321
 UWV  C7  C6   single    1.503  0.020  1.503
 UWV  C1  C    aromatic  1.374  0.020  1.374
 UWV  C5  C    aromatic  1.400  0.020  1.400
 UWV  C5  N    single    1.375  0.020  1.375
 UWV  C6  N    single    1.440  0.020  1.440
 UWV  C   F    single    1.351  0.020  1.351
 UWV  N1  H1   single    0.860  0.020  1.020
 UWV  C4  H2   single    0.930  0.020  1.080
 UWV  C6  H3   single    0.970  0.020  1.090
 UWV  C6  H4   single    0.970  0.020  1.090
 UWV  C8  H5   single    0.930  0.020  1.080
 UWV  N   H6   single    0.890  0.020  1.040
 UWV  C1  H7   single    0.930  0.020  1.080
 UWV  C2  H8   single    0.930  0.020  1.080
 UWV  C3  H9   single    0.930  0.020  1.080
 UWV  C9  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
 UWV  H1   N1  N2  119.80  3.000
 UWV  H1   N1  C9  127.04  3.000
 UWV  N2   N1  C9  113.15  3.000
 UWV  H2   C4  C3  118.98  3.000
 UWV  H2   C4  C5  119.85  3.000
 UWV  C3   C4  C5  121.18  3.000
 UWV  C    C5  N   120.06  3.000
 UWV  N    C5  C4  123.74  3.000
 UWV  C    C5  C4  116.15  3.000
 UWV  H4   C6  H3  105.42  3.000
 UWV  H4   C6  N   106.85  3.000
 UWV  H3   C6  N   110.05  3.000
 UWV  H4   C6  C7  109.65  3.000
 UWV  H3   C6  C7  109.30  3.000
 UWV  N    C6  C7  115.11  3.000
 UWV  N2   C7  C8  111.02  3.000
 UWV  N2   C7  C6  121.32  3.000
 UWV  C8   C7  C6  127.64  3.000
 UWV  H5   C8  C9  127.51  3.000
 UWV  H5   C8  C7  127.99  3.000
 UWV  C9   C8  C7  104.50  3.000
 UWV  H6   N   C6  113.94  3.000
 UWV  H6   N   C5  115.03  3.000
 UWV  C6   N   C5  120.97  3.000
 UWV  F    C   C1  119.15  3.000
 UWV  F    C   C5  117.42  3.000
 UWV  C1   C   C5  123.44  3.000
 UWV  H7   C1  C2  121.17  3.000
 UWV  H7   C1  C   119.53  3.000
 UWV  C2   C1  C   119.29  3.000
 UWV  H8   C2  C3  121.00  3.000
 UWV  H8   C2  C1  120.03  3.000
 UWV  C3   C2  C1  118.97  3.000
 UWV  H9   C3  C2  120.09  3.000
 UWV  H9   C3  C4  118.94  3.000
 UWV  C2   C3  C4  120.97  3.000
 UWV  H10  C9  C8  131.83  3.000
 UWV  H10  C9  N1  121.97  3.000
 UWV  C8   C9  N1  106.19  3.000
 UWV  C7   N2  N1  105.14  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
 UWV  CONST_01  C7   C8  C9  N1     0.00   0.0  0
 UWV  CONST_02  C8   C7  N2  N1     0.00   0.0  0
 UWV  CONST_03  C1   C2  C3  C4     0.00   0.0  0
 UWV  CONST_04  C1   C   C5  C4     0.00   0.0  0
 UWV  CONST_05  C2   C3  C4  C5     0.00   0.0  0
 UWV  CONST_06  C2   C1  C   C5     0.00   0.0  0
 UWV  CONST_07  C9   N1  N2  C7     0.00   0.0  0
 UWV  CONST_08  N2   N1  C9  C8     0.00   0.0  0
 UWV  CONST_09  C3   C2  C1  C      0.00   0.0  0
 UWV  CONST_10  C3   C4  C5  C      0.00   0.0  0
 UWV  CONST_11  N2   C7  C8  C9     0.00   0.0  0
 UWV  CONST_12  C6   C7  N2  N1   180.00   0.0  0
 UWV  CONST_13  F    C   C5  C4   180.00   0.0  0
 UWV  CONST_14  C9   C8  C7  C6   180.00   0.0  0
 UWV  CONST_15  C3   C4  C5  N    180.00   0.0  0
 UWV  CONST_16  C1   C   C5  N    180.00   0.0  0
 UWV  CONST_17  F    C   C1  C2   180.00   0.0  0
 UWV  CONST_18  H5   C8  C9  N1   180.00   0.0  0
 UWV  CONST_19  H8   C2  C3  C4   180.00   0.0  0
 UWV  CONST_20  H9   C3  C4  C5   180.00   0.0  0
 UWV  CONST_21  H7   C1  C   C5   180.00   0.0  0
 UWV  CONST_22  H10  C9  C8  C7   180.00   0.0  0
 UWV  CONST_23  H1   N1  N2  C7   180.00   0.0  0
 UWV  CONST_24  H2   C4  C5  C    180.00   0.0  0
 UWV  CONST_26  C    C5  N   C6   180.00   0.0  0
 UWV  Var_01    C7   C6  N   C5    63.24  30.0  2
 UWV  Var_02    N    C6  C7  C8  -152.63  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
 UWV  plan-1  N1   0.020
 UWV  plan-1  C6   0.020
 UWV  plan-1  C7   0.020
 UWV  plan-1  C8   0.020
 UWV  plan-1  C9   0.020
 UWV  plan-1  N2   0.020
 UWV  plan-1  H1   0.020
 UWV  plan-1  H5   0.020
 UWV  plan-1  H10  0.020
 UWV  plan-2  C4   0.020
 UWV  plan-2  C5   0.020
 UWV  plan-2  N    0.020
 UWV  plan-2  C    0.020
 UWV  plan-2  C1   0.020
 UWV  plan-2  C2   0.020
 UWV  plan-2  C3   0.020
 UWV  plan-2  F    0.020
 UWV  plan-2  H7   0.020
 UWV  plan-2  H8   0.020
 UWV  plan-2  H9   0.020
 UWV  plan-2  H2   0.020
 UWV  plan-3  C5   0.020
 UWV  plan-3  C6   0.020
 UWV  plan-3  N    0.020
 UWV  plan-3  H6   0.020

