# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 11:30:45 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 1-methylidenenaphthalen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=C1C(=O)C=Cc2ccccc12
#
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
 KJH  KJH  1-methylidenenaphthalen-2-one  ligand  20  12  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KJH
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
 KJH  C10   C  CR16  0  -0.236  -2.7659   0.9929   0.0093
 KJH  C02   C  CR66  0   0.157  -0.3998   0.4826   0.0143
 KJH  C03   C  CR66  0   0.070  -0.7238  -0.8845  -0.0058
 KJH  C04   C  CR6   0  -0.024   1.0180   0.8850   0.0262
 KJH  C05   C  CR16  0  -0.246   0.3318  -1.8758  -0.0098
 KJH  C06   C  CR16  0  -0.342  -1.4442   1.4067   0.0224
 KJH  C07   C  CR16  0  -0.303  -2.0590  -1.2927  -0.0197
 KJH  C08   C  CR6   0   0.360   2.0802  -0.1725   0.0289
 KJH  C09   C  CR16  0  -0.390   1.6356  -1.5596   0.0073
 KJH  C11   C  CR16  0  -0.257  -3.0807  -0.3617  -0.0124
 KJH  C12   C  C2    0  -0.531   1.4218   2.1618   0.0315
 KJH  O01   O  O     0  -0.421   3.2672   0.1108   0.0481
 KJH  H101  H  HCR6  0   0.268  -3.5545   1.7336   0.0161
 KJH  H051  H  HCR6  0   0.277   0.0356  -2.9185  -0.0263
 KJH  H061  H  HCR6  0   0.257  -1.2402   2.4687   0.0396
 KJH  H071  H  HCR6  0   0.265  -2.2868  -2.3517  -0.0363
 KJH  H091  H  HCR6  0   0.272   2.3968  -2.3290   0.0064
 KJH  H111  H  HCR6  0   0.265  -4.1135  -0.6833  -0.0231
 KJH  H122  H  H     0   0.276   0.7352   2.9961   0.0268
 KJH  H2    H  H     0   0.283   2.4740   2.4093   0.0402

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
 KJH  O01  C08   double    1.220  0.020  1.220
 KJH  C09  C08   single    1.457  0.020  1.457
 KJH  C09  C05   double    1.342  0.020  1.342
 KJH  C08  C04   single    1.499  0.020  1.499
 KJH  C05  C03   single    1.448  0.020  1.448
 KJH  C04  C12   double    1.339  0.020  1.339
 KJH  C04  C02   single    1.474  0.020  1.474
 KJH  C03  C02   aromatic  1.405  0.020  1.405
 KJH  C03  C07   aromatic  1.396  0.020  1.396
 KJH  C02  C06   aromatic  1.395  0.020  1.395
 KJH  C07  C11   aromatic  1.382  0.020  1.382
 KJH  C06  C10   aromatic  1.385  0.020  1.385
 KJH  C11  C10   aromatic  1.391  0.020  1.391
 KJH  C10  H101  single    0.930  0.020  1.080
 KJH  C05  H051  single    0.930  0.020  1.080
 KJH  C06  H061  single    0.930  0.020  1.080
 KJH  C07  H071  single    0.930  0.020  1.080
 KJH  C09  H091  single    0.930  0.020  1.080
 KJH  C11  H111  single    0.930  0.020  1.080
 KJH  C12  H122  single    0.930  0.020  1.080
 KJH  C12  H2    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
 KJH  H101  C10  C11   120.13  3.000
 KJH  H101  C10  C06   119.40  3.000
 KJH  C11   C10  C06   120.47  3.000
 KJH  C06   C02  C04   122.64  3.000
 KJH  C06   C02  C03   118.17  3.000
 KJH  C04   C02  C03   119.19  3.000
 KJH  C07   C03  C05   119.79  3.000
 KJH  C07   C03  C02   120.34  3.000
 KJH  C05   C03  C02   119.86  3.000
 KJH  C12   C04  C08   117.32  3.000
 KJH  C12   C04  C02   123.40  3.000
 KJH  C08   C04  C02   119.28  3.000
 KJH  H051  C05  C09   119.50  3.000
 KJH  H051  C05  C03   117.34  3.000
 KJH  C09   C05  C03   123.16  3.000
 KJH  H061  C06  C02   120.63  3.000
 KJH  H061  C06  C10   118.26  3.000
 KJH  C02   C06  C10   121.10  3.000
 KJH  H071  C07  C11   120.20  3.000
 KJH  H071  C07  C03   119.15  3.000
 KJH  C11   C07  C03   120.65  3.000
 KJH  O01   C08  C09   121.20  3.000
 KJH  C09   C08  C04   117.09  3.000
 KJH  O01   C08  C04   121.70  3.000
 KJH  H091  C09  C08   117.53  3.000
 KJH  H091  C09  C05   121.06  3.000
 KJH  C08   C09  C05   121.41  3.000
 KJH  H111  C11  C07   120.35  3.000
 KJH  H111  C11  C10   120.39  3.000
 KJH  C07   C11  C10   119.26  3.000
 KJH  H2    C12  H122  116.21  3.000
 KJH  H2    C12  C04   120.79  3.000
 KJH  H122  C12  C04   123.00  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
 KJH  CONST_01  C03   C02  C06  C10    0.00   0.0  0
 KJH  CONST_02  C03   C07  C11  C10    0.00   0.0  0
 KJH  CONST_03  C11   C07  C03  C02    0.00   0.0  0
 KJH  CONST_04  C11   C10  C06  C02    0.00   0.0  0
 KJH  CONST_05  C07   C03  C02  C06    0.00   0.0  0
 KJH  CONST_06  C07   C11  C10  C06    0.00   0.0  0
 KJH  CONST_07  H071  C07  C11  C10  180.00   0.0  0
 KJH  CONST_08  H101  C10  C06  C02  180.00   0.0  0
 KJH  CONST_09  H061  C06  C02  C03  180.00   0.0  0
 KJH  CONST_10  H111  C11  C07  C03  180.00   0.0  0
 KJH  Var_01    H122  C12  C04  C02   -0.04  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
 KJH  plan-1  C10   0.020
 KJH  plan-1  C02   0.020
 KJH  plan-1  C03   0.020
 KJH  plan-1  C04   0.020
 KJH  plan-1  C05   0.020
 KJH  plan-1  C06   0.020
 KJH  plan-1  C07   0.020
 KJH  plan-1  C08   0.020
 KJH  plan-1  C09   0.020
 KJH  plan-1  C11   0.020
 KJH  plan-1  C12   0.020
 KJH  plan-1  O01   0.020
 KJH  plan-1  H101  0.020
 KJH  plan-1  H051  0.020
 KJH  plan-1  H061  0.020
 KJH  plan-1  H071  0.020
 KJH  plan-1  H091  0.020
 KJH  plan-1  H111  0.020

