# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 02:30:39 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-chloronaphthalene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc2ccccc12
#
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
 15O  15O  '1-chloronaphthalene      '  ligand  18  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15O
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
 15O  C01  C   CR16  0  -0.253   2.8841   0.8716   0.0007
 15O  C02  C   CR16  0  -0.248   1.9090   1.8891  -0.0114
 15O  C03  C   CR16  0  -0.304   0.5764   1.5778  -0.0138
 15O  C04  C   CR66  0   0.210   0.1510   0.2291  -0.0042
 15O  C05  C   CR66  0   0.092   1.1333  -0.7995   0.0078
 15O  C06  C   CR16  0  -0.310   2.5018  -0.4408   0.0099
 15O  C07  C   CR16  0  -0.301   0.7339  -2.1558   0.0179
 15O  C08  C   CR16  0  -0.272  -0.5907  -2.4900   0.0163
 15O  C09  C   CR16  0  -0.217  -1.5790  -1.4865   0.0044
 15O  C10  C   CR6   0  -0.128  -1.2102  -0.1706  -0.0058
 15O  CL1  CL  CL    0  -0.129  -2.4539   1.0395  -0.0208
 15O  H1   H   HCR6  0   0.263   3.9342   1.1323   0.0023
 15O  H2   H   HCR6  0   0.264   2.2166   2.9265  -0.0193
 15O  H3   H   HCR6  0   0.257  -0.1560   2.3728  -0.0232
 15O  H4   H   HCR6  0   0.262   3.2449  -1.2284   0.0190
 15O  H5   H   HCR6  0   0.263   1.4946  -2.9261   0.0267
 15O  H6   H   HCR6  0   0.269  -0.8955  -3.5279   0.0248
 15O  H7   H   HCR6  0   0.282  -2.6254  -1.7600   0.0036

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
 15O  CL1  C10  single    1.735  0.020  1.735
 15O  C10  C09  aromatic  1.367  0.020  1.367
 15O  C10  C04  aromatic  1.419  0.020  1.419
 15O  C03  C04  aromatic  1.414  0.020  1.414
 15O  C03  C02  aromatic  1.368  0.020  1.368
 15O  C09  C08  aromatic  1.409  0.020  1.409
 15O  C04  C05  aromatic  1.422  0.020  1.422
 15O  C02  C01  aromatic  1.409  0.020  1.409
 15O  C08  C07  aromatic  1.366  0.020  1.366
 15O  C05  C07  aromatic  1.414  0.020  1.414
 15O  C05  C06  aromatic  1.415  0.020  1.415
 15O  C01  C06  aromatic  1.367  0.020  1.367
 15O  C01  H1   single    0.930  0.020  1.080
 15O  C02  H2   single    0.930  0.020  1.080
 15O  C03  H3   single    0.930  0.020  1.080
 15O  C06  H4   single    0.930  0.020  1.080
 15O  C07  H5   single    0.930  0.020  1.080
 15O  C08  H6   single    0.930  0.020  1.080
 15O  C09  H7   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
 15O  H1   C01  C06  120.18  3.000
 15O  H1   C01  C02  119.84  3.000
 15O  C06  C01  C02  119.98  3.000
 15O  H2   C02  C03  119.66  3.000
 15O  H2   C02  C01  119.71  3.000
 15O  C03  C02  C01  120.64  3.000
 15O  H3   C03  C04  119.84  3.000
 15O  H3   C03  C02  119.51  3.000
 15O  C04  C03  C02  120.65  3.000
 15O  C10  C04  C05  117.32  3.000
 15O  C05  C04  C03  118.81  3.000
 15O  C10  C04  C03  123.87  3.000
 15O  C07  C05  C06  121.09  3.000
 15O  C06  C05  C04  118.99  3.000
 15O  C07  C05  C04  119.91  3.000
 15O  H4   C06  C05  118.65  3.000
 15O  H4   C06  C01  120.42  3.000
 15O  C05  C06  C01  120.93  3.000
 15O  H5   C07  C08  120.48  3.000
 15O  H5   C07  C05  118.96  3.000
 15O  C08  C07  C05  120.57  3.000
 15O  H6   C08  C09  119.07  3.000
 15O  H6   C08  C07  120.53  3.000
 15O  C09  C08  C07  120.40  3.000
 15O  H7   C09  C10  120.30  3.000
 15O  H7   C09  C08  119.91  3.000
 15O  C10  C09  C08  119.79  3.000
 15O  CL1  C10  C09  118.56  3.000
 15O  C09  C10  C04  122.02  3.000
 15O  CL1  C10  C04  119.42  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
 15O  CONST_01  C04  C03  C02  C01    0.00  0.0  0
 15O  CONST_02  C04  C05  C06  C01    0.00  0.0  0
 15O  CONST_03  C07  C05  C06  C01  180.00  0.0  0
 15O  CONST_04  C10  C04  C03  C02  180.00  0.0  0
 15O  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 15O  CONST_06  C05  C06  C01  C02    0.00  0.0  0
 15O  CONST_07  C09  C10  C04  C03  180.00  0.0  0
 15O  CONST_08  C07  C05  C04  C03  180.00  0.0  0
 15O  CONST_09  C06  C05  C04  C03    0.00  0.0  0
 15O  CONST_10  C06  C01  C02  C03    0.00  0.0  0
 15O  CONST_11  C08  C09  C10  C04    0.00  0.0  0
 15O  CONST_12  C08  C07  C05  C04    0.00  0.0  0
 15O  CONST_13  C09  C10  C04  C05    0.00  0.0  0
 15O  CONST_14  C09  C08  C07  C05    0.00  0.0  0
 15O  CONST_15  C10  C04  C05  C06  180.00  0.0  0
 15O  CONST_16  C08  C07  C05  C06  180.00  0.0  0
 15O  CONST_17  C10  C09  C08  C07    0.00  0.0  0
 15O  CONST_18  C10  C04  C05  C07    0.00  0.0  0
 15O  CONST_19  CL1  C10  C04  C03    0.00  0.0  0
 15O  CONST_20  CL1  C10  C04  C05  180.00  0.0  0
 15O  CONST_21  CL1  C10  C09  C08  180.00  0.0  0
 15O  CONST_22  H3   C03  C02  C01  180.00  0.0  0
 15O  CONST_23  H4   C06  C01  C02  180.00  0.0  0
 15O  CONST_24  H1   C01  C02  C03  180.00  0.0  0
 15O  CONST_25  H7   C09  C10  C04  180.00  0.0  0
 15O  CONST_26  H2   C02  C03  C04  180.00  0.0  0
 15O  CONST_27  H5   C07  C05  C04  180.00  0.0  0
 15O  CONST_28  H6   C08  C07  C05  180.00  0.0  0

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
 15O  plan-1  C01  0.020
 15O  plan-1  C02  0.020
 15O  plan-1  C03  0.020
 15O  plan-1  C04  0.020
 15O  plan-1  C05  0.020
 15O  plan-1  C06  0.020
 15O  plan-1  C07  0.020
 15O  plan-1  C08  0.020
 15O  plan-1  C09  0.020
 15O  plan-1  C10  0.020
 15O  plan-1  CL1  0.020
 15O  plan-1  H1   0.020
 15O  plan-1  H2   0.020
 15O  plan-1  H3   0.020
 15O  plan-1  H4   0.020
 15O  plan-1  H5   0.020
 15O  plan-1  H6   0.020
 15O  plan-1  H7   0.020

