# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:30:43 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-[3-(1H-pyrazol-1-yl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)n2cccn2
#
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
 913  913  1-[3-(1H-pyrazol-1-yl)phenyl]methanamine  ligand  24  13  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_913
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
 913  C1    C  CH2   0  -0.345  -2.9753   1.2095  -0.5252
 913  N1    N  NH2   0  -0.792  -4.1028   1.1449   0.3879
 913  C2    C  CR6   0   0.112  -1.9266   0.1796  -0.1878
 913  N2    N  NR5   0  -0.398   1.7570  -0.0636   0.0044
 913  C3    C  CR16  0  -0.294  -2.2865  -1.1263   0.1400
 913  C4    C  CR16  0  -0.234  -1.3091  -2.0700   0.4124
 913  C5    C  CR16  0  -0.334   0.0365  -1.7315   0.3780
 913  C6    C  CR6   0   0.396   0.3965  -0.4311   0.0495
 913  C7    C  CR15  0   0.037   2.8224  -0.8706  -0.2123
 913  C8    C  CR15  0  -0.510   3.9371  -0.0742  -0.1707
 913  C9    C  CR15  0  -0.036   3.4330   1.2155   0.0777
 913  C11   C  CR16  0  -0.367  -0.5808   0.5189  -0.2305
 913  N8    N  N     0  -0.282   2.1205   1.2087   0.1804
 913  H11C  H  HCH2  0   0.243  -3.3492   1.0054  -1.5326
 913  H12C  H  HCH2  0   0.218  -2.4957   2.1958  -0.5765
 913  H11N  H  HNH2  0   0.344  -3.8224   1.4923   1.2963
 913  H12N  H  HNH2  0   0.354  -4.8331   1.7651   0.0631
 913  H3    H  HCR6  0   0.251  -3.3327  -1.3977   0.1893
 913  H11   H  HCR6  0   0.266  -0.2873   1.5290  -0.4847
 913  H7    H  HCR5  0   0.299   2.7157  -1.9263  -0.3967
 913  H4    H  HCR6  0   0.261  -1.5921  -3.0819   0.6710
 913  H5    H  HCR6  0   0.276   0.7841  -2.4738   0.6245
 913  H8    H  HCR5  0   0.269   4.9620  -0.3752  -0.3060
 913  H9    H  HCR5  0   0.267   3.9803   2.1392   0.1886

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
 913  C1   N1    single    1.452  0.020  1.452
 913  C1   C2    single    1.508  0.020  1.508
 913  C2   C3    aromatic  1.394  0.020  1.394
 913  C2   C11   aromatic  1.389  0.020  1.389
 913  N2   C6    single    1.410  0.020  1.410
 913  N2   C7    aromatic  1.354  0.020  1.354
 913  N2   N8    aromatic  1.335  0.020  1.335
 913  C3   C4    aromatic  1.386  0.020  1.386
 913  C4   C5    aromatic  1.388  0.020  1.388
 913  C5   C6    aromatic  1.389  0.020  1.389
 913  C6   C11   aromatic  1.391  0.020  1.391
 913  C7   C8    aromatic  1.371  0.020  1.371
 913  C8   C9    aromatic  1.407  0.020  1.407
 913  C9   N8    aromatic  1.317  0.020  1.317
 913  C1   H11C  single    0.970  0.020  1.090
 913  C1   H12C  single    0.970  0.020  1.090
 913  N1   H11N  single    0.890  0.020  1.040
 913  N1   H12N  single    0.890  0.020  1.040
 913  C3   H3    single    0.930  0.020  1.080
 913  C11  H11   single    0.930  0.020  1.080
 913  C7   H7    single    0.930  0.020  1.080
 913  C4   H4    single    0.930  0.020  1.080
 913  C5   H5    single    0.930  0.020  1.080
 913  C8   H8    single    0.930  0.020  1.080
 913  C9   H9    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
 913  H12C  C1   H11C  105.89  3.000
 913  H12C  C1   C2    108.68  3.000
 913  H11C  C1   C2    108.44  3.000
 913  H12C  C1   N1    114.11  3.000
 913  H11C  C1   N1    107.78  3.000
 913  C2    C1   N1    111.65  3.000
 913  H12N  N1   H11N  106.13  3.000
 913  H12N  N1   C1    109.35  3.000
 913  H11N  N1   C1    109.51  3.000
 913  C11   C2   C3    119.10  3.000
 913  C11   C2   C1    120.02  3.000
 913  C3    C2   C1    120.87  3.000
 913  N8    N2   C7    112.01  3.000
 913  N8    N2   C6    120.46  3.000
 913  C7    N2   C6    127.52  3.000
 913  H3    C3   C4    120.15  3.000
 913  H3    C3   C2    119.69  3.000
 913  C4    C3   C2    120.15  3.000
 913  H4    C4   C5    119.18  3.000
 913  H4    C4   C3    119.96  3.000
 913  C5    C4   C3    120.85  3.000
 913  H5    C5   C6    121.14  3.000
 913  H5    C5   C4    119.79  3.000
 913  C6    C5   C4    119.05  3.000
 913  C11   C6   C5    120.32  3.000
 913  C11   C6   N2    119.56  3.000
 913  C5    C6   N2    120.12  3.000
 913  H7    C7   C8    130.95  3.000
 913  H7    C7   N2    122.25  3.000
 913  C8    C7   N2    106.79  3.000
 913  H8    C8   C9    128.29  3.000
 913  H8    C8   C7    127.44  3.000
 913  C9    C8   C7    104.27  3.000
 913  H9    C9   N8    120.13  3.000
 913  H9    C9   C8    128.39  3.000
 913  N8    C9   C8    111.49  3.000
 913  H11   C11  C6    119.61  3.000
 913  H11   C11  C2    119.87  3.000
 913  C6    C11  C2    120.52  3.000
 913  C9    N8   N2    105.44  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
 913  CONST_01  C5    C4   C3   C2    0.00   0.0  0
 913  CONST_02  N2    C6   C11  C2  180.00   0.0  0
 913  CONST_03  C5    C6   C11  C2    0.00   0.0  0
 913  CONST_04  C4    C5   C6   N2  180.00   0.0  0
 913  CONST_05  C9    C8   C7   N2    0.00   0.0  0
 913  CONST_06  C8    C9   N8   N2    0.00   0.0  0
 913  CONST_07  C6    C11  C2   C3    0.00   0.0  0
 913  CONST_08  C6    C5   C4   C3    0.00   0.0  0
 913  CONST_09  C11   C2   C3   C4    0.00   0.0  0
 913  CONST_10  C11   C6   C5   C4    0.00   0.0  0
 913  CONST_13  C8    C7   N2   C6  180.00   0.0  0
 913  CONST_14  C9    N8   N2   C6  180.00   0.0  0
 913  CONST_16  C9    N8   N2   C7    0.00   0.0  0
 913  CONST_17  N8    C9   C8   C7    0.00   0.0  0
 913  CONST_18  N8    N2   C7   C8    0.00   0.0  0
 913  CONST_20  C4    C3   C2   C1  180.00   0.0  0
 913  CONST_21  C6    C11  C2   C1  180.00   0.0  0
 913  CONST_22  H4    C4   C3   C2  180.00   0.0  0
 913  CONST_23  H5    C5   C6   N2    0.00   0.0  0
 913  CONST_24  H11   C11  C6   N2    0.00   0.0  0
 913  CONST_25  H8    C8   C7   N2  180.00   0.0  0
 913  CONST_26  H9    C9   N8   N2  180.00   0.0  0
 913  CONST_27  H3    C3   C4   C5  180.00   0.0  0
 913  CONST_28  H7    C7   N2   C6    0.00   0.0  0
 913  Var_01    C3    C2   C1   N1   43.45  30.0  2
 913  Var_02    H11N  N1   C1   C2   71.21  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
 913  plan-1  N2   0.020
 913  plan-1  C6   0.020
 913  plan-1  C7   0.020
 913  plan-1  C8   0.020
 913  plan-1  C9   0.020
 913  plan-1  N8   0.020
 913  plan-1  H7   0.020
 913  plan-1  H8   0.020
 913  plan-1  H9   0.020
 913  plan-2  C1   0.020
 913  plan-2  C2   0.020
 913  plan-2  N2   0.020
 913  plan-2  C3   0.020
 913  plan-2  C4   0.020
 913  plan-2  C5   0.020
 913  plan-2  C6   0.020
 913  plan-2  C11  0.020
 913  plan-2  H3   0.020
 913  plan-2  H11  0.020
 913  plan-2  H4   0.020
 913  plan-2  H5   0.020

