# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:44:53 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]cc1CNc2ccccc2F
#
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
 UXJ  UXJ  2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline  ligand  27  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UXJ
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
 UXJ  N1   N  NR15  0  -0.436  -18.2842  16.1634  26.5775
 UXJ  C4   C  CH2   0  -0.420  -18.7562  12.5770  26.9914
 UXJ  C5   C  CR6   0   0.241  -21.0964  12.0851  26.3662
 UXJ  C6   C  CR16  0  -0.341  -21.6495  13.0484  27.2191
 UXJ  C7   C  CR16  0  -0.258  -23.0262  13.1972  27.3394
 UXJ  C8   C  CR16  0  -0.285  -23.8985  12.3950  26.6218
 UXJ  C10  C  CR6   0   0.450  -22.0120  11.2956  25.6557
 UXJ  N    N  N     0  -0.299  -18.0697  15.8029  25.3156
 UXJ  C    C  CH3   0  -0.737  -18.0440  13.7041  24.0422
 UXJ  C1   C  CR5   0   0.244  -18.2145  14.4890  25.2966
 UXJ  C2   C  CR15  0  -0.003  -18.5662  15.1231  27.3766
 UXJ  C3   C  CR5   0  -0.128  -18.5320  13.9992  26.5843
 UXJ  C9   C  CR16  0  -0.406  -23.3740  11.4277  25.7680
 UXJ  F    F  F     0  -0.327  -21.5071  10.3558  24.8247
 UXJ  N2   N  NH1   0  -0.680  -19.7548  11.9008  26.1984
 UXJ  H1   H  HNR5  0   0.416  -18.2282  17.1337  26.8396
 UXJ  H2   H  HCH2  0   0.245  -18.9998  12.5353  28.0598
 UXJ  H3   H  HCH2  0   0.272  -17.8344  12.0048  26.8739
 UXJ  H4   H  HCR6  0   0.269  -20.9987  13.6948  27.7904
 UXJ  H5   H  HCR6  0   0.253  -23.4135  13.9551  28.0081
 UXJ  H6   H  HCR6  0   0.254  -24.9691  12.5112  26.7175
 UXJ  H7   H  HCH3  0   0.243  -17.6758  14.3371  23.2361
 UXJ  H8   H  HCH3  0   0.240  -17.3336  12.8875  24.1807
 UXJ  H9   H  HCH3  0   0.245  -18.9853  13.2576  23.7204
 UXJ  H10  H  HCR5  0   0.286  -18.7638  15.2483  28.4297
 UXJ  H11  H  HCR6  0   0.272  -24.0203  10.7794  25.1898
 UXJ  H12  H  HNH1  0   0.388  -19.4592  11.0620  25.7324

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
 UXJ  C    C1   single    1.490  0.020  1.490
 UXJ  F    C10  single    1.352  0.020  1.352
 UXJ  N    C1   aromatic  1.322  0.020  1.322
 UXJ  N    N1   aromatic  1.330  0.020  1.330
 UXJ  C1   C3   aromatic  1.414  0.020  1.414
 UXJ  C10  C9   aromatic  1.373  0.020  1.373
 UXJ  C10  C5   aromatic  1.402  0.020  1.402
 UXJ  C9   C8   aromatic  1.393  0.020  1.393
 UXJ  N1   C2   aromatic  1.342  0.020  1.342
 UXJ  N2   C5   single    1.365  0.020  1.365
 UXJ  N2   C4   single    1.443  0.020  1.443
 UXJ  C5   C6   aromatic  1.401  0.020  1.401
 UXJ  C3   C4   single    1.496  0.020  1.496
 UXJ  C3   C2   aromatic  1.376  0.020  1.376
 UXJ  C8   C7   aromatic  1.385  0.020  1.385
 UXJ  C6   C7   aromatic  1.390  0.020  1.390
 UXJ  N1   H1   single    0.860  0.020  1.020
 UXJ  C4   H2   single    0.970  0.020  1.090
 UXJ  C4   H3   single    0.970  0.020  1.090
 UXJ  C6   H4   single    0.930  0.020  1.080
 UXJ  C7   H5   single    0.930  0.020  1.080
 UXJ  C8   H6   single    0.930  0.020  1.080
 UXJ  C    H7   single    0.970  0.020  1.090
 UXJ  C    H8   single    0.970  0.020  1.090
 UXJ  C    H9   single    0.970  0.020  1.090
 UXJ  C2   H10  single    0.930  0.020  1.080
 UXJ  C9   H11  single    0.930  0.020  1.080
 UXJ  N2   H12  single    0.890  0.020  1.040

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
 UXJ  H1   N1   C2   127.16  3.000
 UXJ  H1   N1   N    119.96  3.000
 UXJ  C2   N1   N    112.88  3.000
 UXJ  H3   C4   H2   105.82  3.000
 UXJ  H3   C4   N2   106.24  3.000
 UXJ  H2   C4   N2   111.33  3.000
 UXJ  H3   C4   C3   110.03  3.000
 UXJ  H2   C4   C3   109.55  3.000
 UXJ  N2   C4   C3   113.55  3.000
 UXJ  N2   C5   C10  120.24  3.000
 UXJ  N2   C5   C6   123.79  3.000
 UXJ  C10  C5   C6   115.97  3.000
 UXJ  H4   C6   C7   119.13  3.000
 UXJ  H4   C6   C5   119.71  3.000
 UXJ  C7   C6   C5   121.16  3.000
 UXJ  H5   C7   C8   120.01  3.000
 UXJ  H5   C7   C6   118.87  3.000
 UXJ  C8   C7   C6   121.12  3.000
 UXJ  H6   C8   C9   120.12  3.000
 UXJ  H6   C8   C7   121.03  3.000
 UXJ  C9   C8   C7   118.85  3.000
 UXJ  F    C10  C9   119.18  3.000
 UXJ  C9   C10  C5   123.51  3.000
 UXJ  F    C10  C5   117.31  3.000
 UXJ  C1   N    N1   105.39  3.000
 UXJ  H9   C    H8   107.04  3.000
 UXJ  H9   C    H7   108.15  3.000
 UXJ  H8   C    H7   107.99  3.000
 UXJ  H9   C    C1   111.44  3.000
 UXJ  H8   C    C1   111.22  3.000
 UXJ  H7   C    C1   110.84  3.000
 UXJ  C3   C1   C    127.60  3.000
 UXJ  C3   C1   N    110.85  3.000
 UXJ  C    C1   N    121.55  3.000
 UXJ  H10  C2   C3   131.43  3.000
 UXJ  H10  C2   N1   122.00  3.000
 UXJ  C3   C2   N1   106.57  3.000
 UXJ  C2   C3   C1   104.31  3.000
 UXJ  C2   C3   C4   128.04  3.000
 UXJ  C1   C3   C4   127.65  3.000
 UXJ  H11  C9   C10  119.40  3.000
 UXJ  H11  C9   C8   121.22  3.000
 UXJ  C10  C9   C8   119.37  3.000
 UXJ  H12  N2   C5   117.35  3.000
 UXJ  H12  N2   C4   116.27  3.000
 UXJ  C5   N2   C4   123.33  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
 UXJ  CONST_01  C3   C1   N    N1    0.00   0.0  0
 UXJ  CONST_02  C1   C3   C2   N1    0.00   0.0  0
 UXJ  CONST_03  C8   C9   C10  C5    0.00   0.0  0
 UXJ  CONST_04  C8   C7   C6   C5    0.00   0.0  0
 UXJ  CONST_05  C9   C10  C5   C6    0.00   0.0  0
 UXJ  CONST_06  C9   C8   C7   C6    0.00   0.0  0
 UXJ  CONST_07  C10  C9   C8   C7    0.00   0.0  0
 UXJ  CONST_08  C10  C5   C6   C7    0.00   0.0  0
 UXJ  CONST_09  C2   C3   C1   N     0.00   0.0  0
 UXJ  CONST_10  C3   C2   N1   N     0.00   0.0  0
 UXJ  CONST_11  C2   N1   N    C1    0.00   0.0  0
 UXJ  CONST_12  C    C1   N    N1  180.00   0.0  0
 UXJ  CONST_13  C4   C3   C2   N1  180.00   0.0  0
 UXJ  CONST_14  N    C1   C3   C4  180.00   0.0  0
 UXJ  CONST_15  F    C10  C5   C6  180.00   0.0  0
 UXJ  CONST_16  N2   C5   C6   C7  180.00   0.0  0
 UXJ  CONST_17  F    C10  C9   C8  180.00   0.0  0
 UXJ  CONST_18  C2   C3   C1   C   180.00   0.0  0
 UXJ  CONST_19  N2   C5   C10  C9  180.00   0.0  0
 UXJ  CONST_20  H11  C9   C10  C5  180.00   0.0  0
 UXJ  CONST_21  H5   C7   C6   C5  180.00   0.0  0
 UXJ  CONST_22  H6   C8   C7   C6  180.00   0.0  0
 UXJ  CONST_23  H4   C6   C7   C8  180.00   0.0  0
 UXJ  CONST_24  H10  C2   N1   N   180.00   0.0  0
 UXJ  CONST_25  H1   N1   N    C1  180.00   0.0  0
 UXJ  CONST_26  C10  C5   N2   C4  180.00   0.0  0
 UXJ  CONST_27  C6   C5   N2   C4    0.00   0.0  0
 UXJ  CONST_28  H12  N2   C5   C6  180.00   0.0  0
 UXJ  Var_01    C3   C4   N2   C5  -77.40  30.0  3
 UXJ  Var_02    N2   C4   C3   C1  -53.99  30.0  2
 UXJ  Var_03    H7   C    C1   N     7.14  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
 UXJ  plan-1  N1   0.020
 UXJ  plan-1  C4   0.020
 UXJ  plan-1  N    0.020
 UXJ  plan-1  C    0.020
 UXJ  plan-1  C1   0.020
 UXJ  plan-1  C2   0.020
 UXJ  plan-1  C3   0.020
 UXJ  plan-1  H1   0.020
 UXJ  plan-1  H10  0.020
 UXJ  plan-2  C5   0.020
 UXJ  plan-2  C6   0.020
 UXJ  plan-2  C7   0.020
 UXJ  plan-2  C8   0.020
 UXJ  plan-2  C10  0.020
 UXJ  plan-2  C9   0.020
 UXJ  plan-2  F    0.020
 UXJ  plan-2  N2   0.020
 UXJ  plan-2  H4   0.020
 UXJ  plan-2  H5   0.020
 UXJ  plan-2  H6   0.020
 UXJ  plan-2  H11  0.020
 UXJ  plan-3  C4   0.020
 UXJ  plan-3  C5   0.020
 UXJ  plan-3  N2   0.020
 UXJ  plan-3  H12  0.020

