# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:22:09 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: naphthalene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2ccccc2c1
#
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
 FIV  FIV  'naphthalene-2-carboxylic acid'  ligand  20  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FIV
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
 FIV  O2   O  O      0  -0.592  -3.1378  -1.5224   0.0865
 FIV  C11  C  C      0   0.401  -2.8733  -0.3057   0.0406
 FIV  O1   O  OC    -1  -0.592  -3.6900   0.6345  -0.0000
 FIV  C7   C  CR6    0  -0.100  -1.3980   0.0756   0.0319
 FIV  C8   C  CR16   0  -0.292  -1.0087   1.4364   0.0091
 FIV  C3   C  CR16   0  -0.303   0.3105   1.7957   0.0018
 FIV  C5   C  CR16   0  -0.366  -0.4228  -0.8887   0.0460
 FIV  C2   C  CR66   0   0.140   0.9509  -0.5546   0.0379
 FIV  C6   C  CR16   0  -0.312   1.9629  -1.5446   0.0535
 FIV  C10  C  CR16   0  -0.262   3.2854  -1.1930   0.0471
 FIV  C9   C  CR16   0  -0.259   3.6597   0.1676   0.0234
 FIV  C4   C  CR16   0  -0.311   2.7037   1.1471   0.0078
 FIV  C1   C  CR66   0   0.102   1.3289   0.8132   0.0153
 FIV  H2   H  HCR6   0   0.245  -1.7744   2.2001  -0.0028
 FIV  H3   H  HCR6   0   0.246   0.5908   2.8427  -0.0149
 FIV  H4   H  HCR6   0   0.240  -0.7058  -1.9344   0.0651
 FIV  H5   H  HCR6   0   0.251   1.6757  -2.5894   0.0696
 FIV  H6   H  HCR6   0   0.256   4.0507  -1.9578   0.0613
 FIV  H7   H  HCR6   0   0.256   4.7092   0.4321   0.0178
 FIV  H8   H  HCR6   0   0.252   2.9913   2.1918  -0.0116

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
 FIV  O2   C11  deloc     1.246  0.020  1.246
 FIV  O1   C11  deloc     1.246  0.020  1.246
 FIV  C11  C7   single    1.524  0.020  1.524
 FIV  C7   C5   aromatic  1.372  0.020  1.372
 FIV  C7   C8   aromatic  1.416  0.020  1.416
 FIV  C5   C2   aromatic  1.414  0.020  1.414
 FIV  C8   C3   aromatic  1.367  0.020  1.367
 FIV  C2   C6   aromatic  1.416  0.020  1.416
 FIV  C2   C1   aromatic  1.419  0.020  1.419
 FIV  C3   C1   aromatic  1.415  0.020  1.415
 FIV  C6   C10  aromatic  1.368  0.020  1.368
 FIV  C1   C4   aromatic  1.415  0.020  1.415
 FIV  C10  C9   aromatic  1.411  0.020  1.411
 FIV  C4   C9   aromatic  1.369  0.020  1.369
 FIV  C8   H2   single    0.930  0.020  1.080
 FIV  C3   H3   single    0.930  0.020  1.080
 FIV  C5   H4   single    0.930  0.020  1.080
 FIV  C6   H5   single    0.930  0.020  1.080
 FIV  C10  H6   single    0.930  0.020  1.080
 FIV  C9   H7   single    0.930  0.020  1.080
 FIV  C4   H8   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
 FIV  C7   C11  O1   116.46  3.000
 FIV  C7   C11  O2   116.75  3.000
 FIV  O1   C11  O2   126.79  3.000
 FIV  C5   C7   C8   118.72  3.000
 FIV  C8   C7   C11  120.46  3.000
 FIV  C5   C7   C11  120.82  3.000
 FIV  H2   C8   C3   119.83  3.000
 FIV  H2   C8   C7   118.96  3.000
 FIV  C3   C8   C7   121.20  3.000
 FIV  H3   C3   C1   118.99  3.000
 FIV  H3   C3   C8   120.22  3.000
 FIV  C1   C3   C8   120.79  3.000
 FIV  H4   C5   C2   118.82  3.000
 FIV  H4   C5   C7   119.54  3.000
 FIV  C2   C5   C7   121.64  3.000
 FIV  C1   C2   C6   118.93  3.000
 FIV  C1   C2   C5   119.12  3.000
 FIV  C6   C2   C5   121.95  3.000
 FIV  H5   C6   C10  120.25  3.000
 FIV  H5   C6   C2   119.01  3.000
 FIV  C10  C6   C2   120.73  3.000
 FIV  H6   C10  C9   119.60  3.000
 FIV  H6   C10  C6   120.13  3.000
 FIV  C9   C10  C6   120.27  3.000
 FIV  H7   C9   C4   120.16  3.000
 FIV  H7   C9   C10  119.53  3.000
 FIV  C4   C9   C10  120.32  3.000
 FIV  H8   C4   C1   119.05  3.000
 FIV  H8   C4   C9   120.31  3.000
 FIV  C1   C4   C9   120.65  3.000
 FIV  C4   C1   C2   119.10  3.000
 FIV  C4   C1   C3   122.37  3.000
 FIV  C2   C1   C3   118.53  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
 FIV  CONST_01  C6   C2   C5   C7   180.00   0.0  0
 FIV  CONST_02  C1   C2   C5   C7     0.00   0.0  0
 FIV  CONST_03  C1   C3   C8   C7     0.00   0.0  0
 FIV  CONST_04  C2   C5   C7   C8     0.00   0.0  0
 FIV  CONST_05  C2   C1   C3   C8     0.00   0.0  0
 FIV  CONST_06  C4   C1   C3   C8   180.00   0.0  0
 FIV  CONST_07  C5   C7   C8   C3     0.00   0.0  0
 FIV  CONST_08  C5   C2   C1   C3     0.00   0.0  0
 FIV  CONST_09  C6   C2   C1   C3   180.00   0.0  0
 FIV  CONST_10  C9   C4   C1   C3   180.00   0.0  0
 FIV  CONST_11  C10  C6   C2   C5   180.00   0.0  0
 FIV  CONST_12  C4   C1   C2   C5   180.00   0.0  0
 FIV  CONST_13  C9   C10  C6   C2     0.00   0.0  0
 FIV  CONST_14  C9   C4   C1   C2     0.00   0.0  0
 FIV  CONST_15  C4   C1   C2   C6     0.00   0.0  0
 FIV  CONST_16  C4   C9   C10  C6     0.00   0.0  0
 FIV  CONST_17  C1   C2   C6   C10    0.00   0.0  0
 FIV  CONST_18  C1   C4   C9   C10    0.00   0.0  0
 FIV  CONST_19  C2   C5   C7   C11  180.00   0.0  0
 FIV  CONST_20  C3   C8   C7   C11  180.00   0.0  0
 FIV  CONST_21  H3   C3   C8   C7   180.00   0.0  0
 FIV  CONST_22  H4   C5   C7   C8   180.00   0.0  0
 FIV  CONST_23  H8   C4   C1   C3     0.00   0.0  0
 FIV  CONST_24  H2   C8   C7   C5   180.00   0.0  0
 FIV  CONST_25  H5   C6   C2   C5     0.00   0.0  0
 FIV  CONST_26  H6   C10  C6   C2   180.00   0.0  0
 FIV  CONST_27  H7   C9   C10  C6   180.00   0.0  0
 FIV  Var_01    C5   C7   C11  O2     1.33  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
 FIV  plan-1  C11  0.020
 FIV  plan-1  C7   0.020
 FIV  plan-1  C8   0.020
 FIV  plan-1  C3   0.020
 FIV  plan-1  C5   0.020
 FIV  plan-1  C2   0.020
 FIV  plan-1  C6   0.020
 FIV  plan-1  C10  0.020
 FIV  plan-1  C9   0.020
 FIV  plan-1  C4   0.020
 FIV  plan-1  C1   0.020
 FIV  plan-1  H2   0.020
 FIV  plan-1  H3   0.020
 FIV  plan-1  H4   0.020
 FIV  plan-1  H5   0.020
 FIV  plan-1  H6   0.020
 FIV  plan-1  H7   0.020
 FIV  plan-1  H8   0.020
 FIV  plan-2  O2   0.020
 FIV  plan-2  C11  0.020
 FIV  plan-2  O1   0.020
 FIV  plan-2  C7   0.020

