# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 02:04:14 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-methylbenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)C#N
#
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
 2HT  2HT  '3-methylbenzonitrile     '  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2HT
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
 2HT  C24   C  CR6   0   0.108   1.4777   0.4817  -0.0034
 2HT  C26   C  CR16  0  -0.230   0.7636  -1.8376   0.0191
 2HT  C28   C  CR6   0   0.024  -0.8685  -0.0913   0.0271
 2HT  N30   N  NS    0  -0.254  -3.3367   0.6607   0.0411
 2HT  C29   C  CSP   0   0.054  -2.2336   0.3273   0.0351
 2HT  C27   C  CR16  0  -0.261  -0.5659  -1.4520   0.0330
 2HT  C25   C  CR16  0  -0.276   1.7704  -0.8819   0.0001
 2HT  C31   C  CR16  0  -0.293   0.1431   0.8684   0.0086
 2HT  C23   C  CH3   0  -0.720   2.5719   1.5076   0.0037
 2HT  H26   H  HCR6  0   0.272   1.0161  -2.8893   0.0189
 2HT  H27   H  HCR6  0   0.280  -1.3571  -2.1888   0.0444
 2HT  H25   H  HCR6  0   0.264   2.8052  -1.2028  -0.0159
 2HT  H31   H  HCR6  0   0.273  -0.1161   1.9198   0.0007
 2HT  H23   H  HCH3  0   0.257   2.8682   1.7499   1.0259
 2HT  H23A  H  HCH3  0   0.250   3.4591   1.1463  -0.5149
 2HT  H23B  H  HCH3  0   0.250   2.2536   2.4338  -0.4729

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
 2HT  C25  C24   aromatic  1.395  0.020  1.395
 2HT  C24  C31   aromatic  1.390  0.020  1.390
 2HT  C24  C23   single    1.500  0.020  1.500
 2HT  C26  C27   aromatic  1.384  0.020  1.384
 2HT  C26  C25   aromatic  1.388  0.020  1.388
 2HT  C26  H26   single    0.930  0.020  1.080
 2HT  C27  C28   aromatic  1.394  0.020  1.394
 2HT  C29  C28   single    1.428  0.020  1.428
 2HT  C28  C31   aromatic  1.395  0.020  1.395
 2HT  N30  C29   triple    1.152  0.020  1.152
 2HT  C27  H27   single    0.930  0.020  1.080
 2HT  C25  H25   single    0.930  0.020  1.080
 2HT  C31  H31   single    0.930  0.020  1.080
 2HT  C23  H23   single    0.970  0.020  1.090
 2HT  C23  H23A  single    0.970  0.020  1.090
 2HT  C23  H23B  single    0.970  0.020  1.090

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
 2HT  C23   C24  C31   120.68  3.000
 2HT  C23   C24  C25   121.04  3.000
 2HT  C31   C24  C25   118.27  3.000
 2HT  H26   C26  C25   120.00  3.000
 2HT  H26   C26  C27   119.68  3.000
 2HT  C25   C26  C27   120.32  3.000
 2HT  C31   C28  C27   120.95  3.000
 2HT  C31   C28  C29   119.46  3.000
 2HT  C27   C28  C29   119.58  3.000
 2HT  N30   C29  C28   180.00  3.000
 2HT  H27   C27  C28   120.43  3.000
 2HT  H27   C27  C26   120.87  3.000
 2HT  C28   C27  C26   118.71  3.000
 2HT  H25   C25  C26   119.27  3.000
 2HT  H25   C25  C24   119.33  3.000
 2HT  C26   C25  C24   121.39  3.000
 2HT  H31   C31  C28   119.64  3.000
 2HT  H31   C31  C24   120.00  3.000
 2HT  C28   C31  C24   120.36  3.000
 2HT  H23B  C23  H23A  108.16  3.000
 2HT  H23B  C23  H23   107.48  3.000
 2HT  H23A  C23  H23   107.37  3.000
 2HT  H23B  C23  C24   111.49  3.000
 2HT  H23A  C23  C24   111.41  3.000
 2HT  H23   C23  C24   110.75  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
 2HT  CONST_01  C27  C26  C25  C24    0.00   0.0  0
 2HT  CONST_02  C27  C28  C31  C24    0.00   0.0  0
 2HT  CONST_03  C31  C28  C27  C26    0.00   0.0  0
 2HT  CONST_04  C31  C24  C25  C26    0.00   0.0  0
 2HT  CONST_05  C25  C26  C27  C28    0.00   0.0  0
 2HT  CONST_06  C25  C24  C31  C28    0.00   0.0  0
 2HT  CONST_07  C29  C28  C31  C24  180.00   0.0  0
 2HT  CONST_08  C29  C28  C27  C26  180.00   0.0  0
 2HT  CONST_09  C23  C24  C25  C26  180.00   0.0  0
 2HT  CONST_10  C23  C24  C31  C28  180.00   0.0  0
 2HT  CONST_11  H26  C26  C25  C24  180.00   0.0  0
 2HT  CONST_12  H25  C25  C26  C27  180.00   0.0  0
 2HT  CONST_13  H31  C31  C28  C27  180.00   0.0  0
 2HT  CONST_14  H27  C27  C26  C25  180.00   0.0  0
 2HT  Var_01    H23  C23  C24  C25  -88.22  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
 2HT  plan-1  C24  0.020
 2HT  plan-1  C26  0.020
 2HT  plan-1  C28  0.020
 2HT  plan-1  N30  0.020
 2HT  plan-1  C29  0.020
 2HT  plan-1  C27  0.020
 2HT  plan-1  C25  0.020
 2HT  plan-1  C31  0.020
 2HT  plan-1  C23  0.020
 2HT  plan-1  H26  0.020
 2HT  plan-1  H27  0.020
 2HT  plan-1  H25  0.020
 2HT  plan-1  H31  0.020

