# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 17:51:49 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]cc1c2ccc(CCN)cc2
#
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
 L15  L15  2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine  ligand  30  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L15
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
 L15  C1    C  CH3   0  -0.760   1.6708  -3.4824  -2.3029
 L15  C2    C  CR5   0   0.232   1.7146  -2.0085  -2.5208
 L15  N3    N  N     0  -0.290   1.6563  -1.5081  -3.7426
 L15  N4    N  NR15  0  -0.431   1.6946  -0.1889  -3.5898
 L15  C5    C  CR15  0   0.002   1.7680   0.1880  -2.3085
 L15  C6    C  CR5   0  -0.149   1.7860  -0.9700  -1.5554
 L15  C7    C  CR6   0   0.063   1.8360  -1.0567  -0.0954
 L15  C8    C  CR16  0  -0.313   1.2222  -0.0810   0.6940
 L15  C9    C  CR16  0  -0.292   1.2795  -0.1385   2.0775
 L15  C10   C  CR6   0   0.107   1.9429  -1.1748   2.7304
 L15  C11   C  CH2   0  -0.513   1.9570  -1.2671   4.2293
 L15  C12   C  CH2   0  -0.268   0.8365  -2.1645   4.7521
 L15  N13   N  NH2   0  -0.800   0.8703  -2.2338   6.2046
 L15  C14   C  CR16  0  -0.288   2.5523  -2.1498   1.9448
 L15  C15   C  CR16  0  -0.315   2.5053  -2.0924   0.5600
 L15  H1C1  H  HCH3  0   0.248   2.6533  -3.8905  -2.0585
 L15  H1C2  H  HCH3  0   0.246   1.0016  -3.7423  -1.4824
 L15  H1C3  H  HCH3  0   0.255   1.3210  -3.9897  -3.2009
 L15  H4    H  HNR5  0   0.420   1.6695   0.4114  -4.3980
 L15  H5    H  HCR5  0   0.287   1.8157   1.2259  -2.0208
 L15  H8    H  HCR6  0   0.244   0.6837   0.7309   0.2202
 L15  H15   H  HCR6  0   0.245   3.0159  -2.8552  -0.0127
 L15  H9    H  HCR6  0   0.245   0.7937   0.6364   2.6595
 L15  H111  H  HCH2  0   0.237   1.8459  -0.2678   4.6601
 L15  H112  H  HCH2  0   0.238   2.9151  -1.6601   4.5778
 L15  H14   H  HCR6  0   0.246   3.0828  -2.9661   2.4221
 L15  H121  H  HCH2  0   0.198  -0.1205  -1.8072   4.3463
 L15  H122  H  HCH2  0   0.220   0.9792  -3.1739   4.3573
 L15  H131  H  HNH2  0   0.348   0.1649  -2.8844   6.5257
 L15  H132  H  HNH2  0   0.340   0.6056  -1.3351   6.5897

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
 L15  C1   C2    single    1.491  0.020  1.491
 L15  C2   N3    double    1.322  0.020  1.322
 L15  N3   N4    single    1.329  0.020  1.329
 L15  N4   C5    single    1.338  0.020  1.338
 L15  C2   C6    single    1.420  0.020  1.420
 L15  C5   C6    double    1.381  0.020  1.381
 L15  C6   C7    single    1.463  0.020  1.463
 L15  C7   C8    aromatic  1.397  0.020  1.397
 L15  C8   C9    aromatic  1.386  0.020  1.386
 L15  C9   C10   aromatic  1.393  0.020  1.393
 L15  C10  C11   single    1.502  0.020  1.502
 L15  C11  C12   single    1.528  0.020  1.528
 L15  C12  N13   single    1.455  0.020  1.455
 L15  C10  C14   aromatic  1.393  0.020  1.393
 L15  C7   C15   aromatic  1.397  0.020  1.397
 L15  C14  C15   aromatic  1.387  0.020  1.387
 L15  C1   H1C1  single    0.970  0.020  1.090
 L15  C1   H1C2  single    0.970  0.020  1.090
 L15  C1   H1C3  single    0.970  0.020  1.090
 L15  N4   H4    single    0.860  0.020  1.020
 L15  C5   H5    single    0.930  0.020  1.080
 L15  C8   H8    single    0.930  0.020  1.080
 L15  C15  H15   single    0.930  0.020  1.080
 L15  C9   H9    single    0.930  0.020  1.080
 L15  C11  H111  single    0.970  0.020  1.090
 L15  C11  H112  single    0.970  0.020  1.090
 L15  C14  H14   single    0.930  0.020  1.080
 L15  C12  H121  single    0.970  0.020  1.090
 L15  C12  H122  single    0.970  0.020  1.090
 L15  N13  H131  single    0.890  0.020  1.040
 L15  N13  H132  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
 L15  H1C3  C1   H1C2  108.20  3.000
 L15  H1C3  C1   H1C1  107.43  3.000
 L15  H1C2  C1   H1C1  107.15  3.000
 L15  H1C3  C1   C2    110.45  3.000
 L15  H1C2  C1   C2    111.33  3.000
 L15  H1C1  C1   C2    112.09  3.000
 L15  C6    C2   N3    110.73  3.000
 L15  C6    C2   C1    128.71  3.000
 L15  N3    C2   C1    120.54  3.000
 L15  N4    N3   C2    105.57  3.000
 L15  H4    N4   C5    127.02  3.000
 L15  H4    N4   N3    119.93  3.000
 L15  C5    N4   N3    113.05  3.000
 L15  H5    C5   C6    131.37  3.000
 L15  H5    C5   N4    121.96  3.000
 L15  C6    C5   N4    106.66  3.000
 L15  C7    C6   C5    126.44  3.000
 L15  C7    C6   C2    129.55  3.000
 L15  C5    C6   C2    103.99  3.000
 L15  C15   C7   C8    117.60  3.000
 L15  C15   C7   C6    121.91  3.000
 L15  C8    C7   C6    120.49  3.000
 L15  H8    C8   C9    119.22  3.000
 L15  H8    C8   C7    119.65  3.000
 L15  C9    C8   C7    121.13  3.000
 L15  H9    C9   C10   119.57  3.000
 L15  H9    C9   C8    119.20  3.000
 L15  C10   C9   C8    121.23  3.000
 L15  C14   C10  C11   121.06  3.000
 L15  C14   C10  C9    117.70  3.000
 L15  C11   C10  C9    121.20  3.000
 L15  H112  C11  H111  106.98  3.000
 L15  H112  C11  C12   108.82  3.000
 L15  H111  C11  C12   109.11  3.000
 L15  H112  C11  C10   110.41  3.000
 L15  H111  C11  C10   109.63  3.000
 L15  C12   C11  C10   111.76  3.000
 L15  H122  C12  H121  106.29  3.000
 L15  H122  C12  N13   108.28  3.000
 L15  H121  C12  N13   113.85  3.000
 L15  H122  C12  C11   108.85  3.000
 L15  H121  C12  C11   108.74  3.000
 L15  N13   C12  C11   110.65  3.000
 L15  H132  N13  H131  105.52  3.000
 L15  H132  N13  C12   109.35  3.000
 L15  H131  N13  C12   109.35  3.000
 L15  H14   C14  C15   119.17  3.000
 L15  H14   C14  C10   119.53  3.000
 L15  C15   C14  C10   121.30  3.000
 L15  H15   C15  C14   118.90  3.000
 L15  H15   C15  C7    120.05  3.000
 L15  C14   C15  C7    121.04  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
 L15  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 L15  CONST_02  C10   C14  C15  C7      0.00   0.0  0
 L15  CONST_03  C14   C15  C7   C8      0.00   0.0  0
 L15  CONST_04  C14   C10  C9   C8      0.00   0.0  0
 L15  CONST_05  C15   C7   C8   C9      0.00   0.0  0
 L15  CONST_06  C15   C14  C10  C9      0.00   0.0  0
 L15  CONST_07  C9    C8   C7   C6    180.00   0.0  0
 L15  CONST_08  C14   C15  C7   C6    180.00   0.0  0
 L15  CONST_09  C11   C10  C9   C8    180.00   0.0  0
 L15  CONST_10  C15   C14  C10  C11   180.00   0.0  0
 L15  CONST_11  H8    C8   C7   C6      0.00   0.0  0
 L15  CONST_12  H15   C15  C7   C6      0.00   0.0  0
 L15  CONST_13  H9    C9   C8   C7    180.00   0.0  0
 L15  CONST_14  H14   C14  C15  C7    180.00   0.0  0
 L15  Var_01    C8    C7   C6   C2   -145.86  30.0  2
 L15  Var_02    C12   C11  C10  C9     94.05  30.0  2
 L15  Var_03    H1C1  C1   C2   N3    104.30  30.0  3
 L15  Var_04    N13   C12  C11  C10  -179.84  30.0  3
 L15  Var_05    H131  N13  C12  C11  -175.91  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
 L15  plan-1  C1   0.020
 L15  plan-1  C2   0.020
 L15  plan-1  N3   0.020
 L15  plan-1  N4   0.020
 L15  plan-1  C5   0.020
 L15  plan-1  C6   0.020
 L15  plan-1  C7   0.020
 L15  plan-1  H4   0.020
 L15  plan-1  H5   0.020
 L15  plan-2  C6   0.020
 L15  plan-2  C7   0.020
 L15  plan-2  C8   0.020
 L15  plan-2  C9   0.020
 L15  plan-2  C10  0.020
 L15  plan-2  C11  0.020
 L15  plan-2  C14  0.020
 L15  plan-2  C15  0.020
 L15  plan-2  H8   0.020
 L15  plan-2  H15  0.020
 L15  plan-2  H9   0.020
 L15  plan-2  H14  0.020

