# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:51:45 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cnn(c1)c2ccccc2
#
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
 W1Y  W1Y  N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine  ligand  27  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_W1Y
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
 W1Y  N1   N  N     0  -0.278  -7.2759  15.3466   0.3289
 W1Y  C4   C  CR15  0   0.022  -6.3780  14.9197   2.3247
 W1Y  C5   C  CR6   0   0.379  -4.9322  14.9394   0.3088
 W1Y  C6   C  CR16  0  -0.319  -3.7290  15.0912   0.9906
 W1Y  C7   C  CR16  0  -0.248  -2.5297  14.9446   0.3095
 W1Y  C8   C  CR16  0  -0.263  -2.5193  14.6634  -1.0497
 W1Y  C10  C  CR16  0  -0.303  -4.9309  14.6577  -1.0541
 W1Y  C    C  CH3   0  -0.518  -8.4704  14.1774   6.0630
 W1Y  N    N  NH1   0  -0.593  -7.7867  14.2208   4.7868
 W1Y  C2   C  CR5   0  -0.178  -7.7207  15.1133   2.5304
 W1Y  N2   N  NR5   0  -0.404  -6.1546  15.0698   0.9951
 W1Y  C3   C  CR15  0  -0.064  -8.2248  15.3741   1.2402
 W1Y  C9   C  CR16  0  -0.246  -3.7248  14.5270  -1.7252
 W1Y  H1   H  HCR5  0   0.293  -5.5934  14.6661   3.0173
 W1Y  H2   H  HCR6  0   0.278  -3.7143  15.3349   2.0446
 W1Y  H3   H  HCR6  0   0.265  -1.5991  15.0648   0.8483
 W1Y  H4   H  HCR6  0   0.261  -1.5817  14.5531  -1.5778
 W1Y  H5   H  HCR6  0   0.274  -5.8646  14.5378  -1.5851
 W1Y  H6   H  HCH3  0   0.235  -7.9639  13.4784   6.7281
 W1Y  H7   H  HCH3  0   0.223  -8.4411  15.1615   6.5352
 W1Y  H8   H  HCH3  0   0.195  -9.5253  13.8760   5.9981
 W1Y  H9   H  HNH1  0   0.346  -7.7222  13.2820   4.4132
 W1Y  H11  H  HCH2  0   0.237  -8.5362  16.0700   4.2466
 W1Y  H12  H  HCH2  0   0.210  -9.5041  14.7507   3.6303
 W1Y  H13  H  HCR5  0   0.264  -9.2460  15.5814   0.9555
 W1Y  H14  H  HCR6  0   0.264  -3.7318  14.3098  -2.7852
 W1Y  C1   C  CH2   0  -0.329  -8.4652  15.0621   3.8230

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
 W1Y  C9   C8   aromatic  1.389  0.020  1.389
 W1Y  C9   C10  aromatic  1.386  0.020  1.386
 W1Y  C8   C7   aromatic  1.388  0.020  1.388
 W1Y  C10  C5   aromatic  1.392  0.020  1.392
 W1Y  C7   C6   aromatic  1.387  0.020  1.387
 W1Y  C5   C6   aromatic  1.391  0.020  1.391
 W1Y  C5   N2   single    1.408  0.020  1.408
 W1Y  N1   N2   aromatic  1.333  0.020  1.333
 W1Y  N1   C3   aromatic  1.316  0.020  1.316
 W1Y  N2   C4   aromatic  1.357  0.020  1.357
 W1Y  C3   C2   aromatic  1.410  0.020  1.410
 W1Y  C4   C2   aromatic  1.372  0.020  1.372
 W1Y  C2   C1   single    1.493  0.020  1.493
 W1Y  C1   N    single    1.448  0.020  1.448
 W1Y  N    C    single    1.448  0.020  1.448
 W1Y  C4   H1   single    0.930  0.020  1.080
 W1Y  C6   H2   single    0.930  0.020  1.080
 W1Y  C7   H3   single    0.930  0.020  1.080
 W1Y  C8   H4   single    0.930  0.020  1.080
 W1Y  C10  H5   single    0.930  0.020  1.080
 W1Y  C    H6   single    0.970  0.020  1.090
 W1Y  C    H7   single    0.970  0.020  1.090
 W1Y  C    H8   single    0.970  0.020  1.090
 W1Y  N    H9   single    0.890  0.020  1.040
 W1Y  C1   H11  single    0.970  0.020  1.090
 W1Y  C1   H12  single    0.970  0.020  1.090
 W1Y  C3   H13  single    0.930  0.020  1.080
 W1Y  C9   H14  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
 W1Y  C3   N1   N2   105.36  3.000
 W1Y  H1   C4   N2   122.45  3.000
 W1Y  H1   C4   C2   130.52  3.000
 W1Y  N2   C4   C2   107.01  3.000
 W1Y  N2   C5   C10  119.79  3.000
 W1Y  N2   C5   C6   120.13  3.000
 W1Y  C10  C5   C6   120.08  3.000
 W1Y  H2   C6   C7   119.37  3.000
 W1Y  H2   C6   C5   120.92  3.000
 W1Y  C7   C6   C5   119.71  3.000
 W1Y  H3   C7   C8   120.25  3.000
 W1Y  H3   C7   C6   119.17  3.000
 W1Y  C8   C7   C6   120.58  3.000
 W1Y  H4   C8   C9   120.33  3.000
 W1Y  H4   C8   C7   120.35  3.000
 W1Y  C9   C8   C7   119.33  3.000
 W1Y  H5   C10  C9   120.22  3.000
 W1Y  H5   C10  C5   120.19  3.000
 W1Y  C9   C10  C5   119.59  3.000
 W1Y  H8   C    H7   107.37  3.000
 W1Y  H8   C    H6   107.83  3.000
 W1Y  H7   C    H6   107.56  3.000
 W1Y  H8   C    N    114.16  3.000
 W1Y  H7   C    N    109.96  3.000
 W1Y  H6   C    N    109.73  3.000
 W1Y  H9   N    C1   108.84  3.000
 W1Y  H9   N    C    109.11  3.000
 W1Y  C1   N    C    112.50  3.000
 W1Y  C3   C2   C1   128.36  3.000
 W1Y  C1   C2   C4   127.82  3.000
 W1Y  C3   C2   C4   103.82  3.000
 W1Y  C5   N2   C4   127.62  3.000
 W1Y  C4   N2   N1   111.97  3.000
 W1Y  C5   N2   N1   120.39  3.000
 W1Y  H13  C3   C2   127.94  3.000
 W1Y  H13  C3   N1   120.21  3.000
 W1Y  C2   C3   N1   111.84  3.000
 W1Y  H14  C9   C10  119.18  3.000
 W1Y  H14  C9   C8   120.12  3.000
 W1Y  C10  C9   C8   120.70  3.000
 W1Y  H12  C1   H11  105.46  3.000
 W1Y  H12  C1   C2   109.19  3.000
 W1Y  H11  C1   C2   109.61  3.000
 W1Y  H12  C1   N    113.21  3.000
 W1Y  H11  C1   N    107.91  3.000
 W1Y  C2   C1   N    111.26  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
 W1Y  CONST_03  C2   C4   N2   N1    0.00   0.0  0
 W1Y  CONST_04  C4   C2   C3   N1    0.00   0.0  0
 W1Y  CONST_07  C3   N1   N2   C4    0.00   0.0  0
 W1Y  CONST_08  C8   C9   C10  C5    0.00   0.0  0
 W1Y  CONST_09  C8   C7   C6   C5    0.00   0.0  0
 W1Y  CONST_10  C3   N1   N2   C5  180.00   0.0  0
 W1Y  CONST_11  C2   C4   N2   C5  180.00   0.0  0
 W1Y  CONST_12  C9   C8   C7   C6    0.00   0.0  0
 W1Y  CONST_13  C9   C10  C5   C6    0.00   0.0  0
 W1Y  CONST_14  C10  C9   C8   C7    0.00   0.0  0
 W1Y  CONST_15  C10  C5   C6   C7    0.00   0.0  0
 W1Y  CONST_16  N2   C5   C6   C7  180.00   0.0  0
 W1Y  CONST_17  N2   N1   C3   C2    0.00   0.0  0
 W1Y  CONST_18  C9   C10  C5   N2  180.00   0.0  0
 W1Y  CONST_19  C3   C2   C4   N2    0.00   0.0  0
 W1Y  CONST_20  C1   C2   C3   N1  180.00   0.0  0
 W1Y  CONST_21  N2   C4   C2   C1  180.00   0.0  0
 W1Y  CONST_22  H1   C4   N2   N1  180.00   0.0  0
 W1Y  CONST_23  H13  C3   C2   C4  180.00   0.0  0
 W1Y  CONST_24  H14  C9   C10  C5  180.00   0.0  0
 W1Y  CONST_25  H3   C7   C6   C5  180.00   0.0  0
 W1Y  CONST_26  H4   C8   C7   C6  180.00   0.0  0
 W1Y  CONST_27  H5   C10  C5   C6  180.00   0.0  0
 W1Y  CONST_28  H2   C6   C7   C8  180.00   0.0  0
 W1Y  Var_01    N    C1   C2   C4  -25.76  30.0  2
 W1Y  Var_02    C2   C1   N    C   178.62  30.0  1
 W1Y  Var_03    H6   C    N    C1  175.93  30.0  3

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
 W1Y  plan-1  N1   0.020
 W1Y  plan-1  C4   0.020
 W1Y  plan-1  C5   0.020
 W1Y  plan-1  C2   0.020
 W1Y  plan-1  N2   0.020
 W1Y  plan-1  C3   0.020
 W1Y  plan-1  H1   0.020
 W1Y  plan-1  H13  0.020
 W1Y  plan-1  C1   0.020
 W1Y  plan-2  C5   0.020
 W1Y  plan-2  C6   0.020
 W1Y  plan-2  C7   0.020
 W1Y  plan-2  C8   0.020
 W1Y  plan-2  C10  0.020
 W1Y  plan-2  N2   0.020
 W1Y  plan-2  C9   0.020
 W1Y  plan-2  H2   0.020
 W1Y  plan-2  H3   0.020
 W1Y  plan-2  H4   0.020
 W1Y  plan-2  H5   0.020
 W1Y  plan-2  H14  0.020

