# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:29:57 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: naphthalene-1,2,4,5,7-pentol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2c(O)cc(O)c(O)c2c1
#
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
 226  226  naphthalene-1,2,4,5,7-pentol  ligand  23  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_226
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
 226  OAB   O  OH1   0  -0.638   4.2310  -1.8573  -0.9572
 226  CAM   C  CR6   0   0.182   3.4623  -2.8929  -0.5280
 226  CAN   C  CR66  0   0.026   2.1311  -2.6154  -0.1519
 226  CAH   C  CR16  0  -0.440   1.6267  -1.2962  -0.2349
 226  CAI   C  CR6   0   0.396   0.3323  -1.0285   0.1268
 226  OAC   O  OH1   0  -0.634  -0.1129   0.2380   0.0292
 226  CAF   C  CR16  0  -0.527  -0.5128  -2.0570   0.5914
 226  CAK   C  CR6   0   0.429  -0.0379  -3.3379   0.6771
 226  OAE   O  OH1   0  -0.668  -0.8191  -4.3479   1.1170
 226  CAO   C  CR66  0  -0.200   1.2947  -3.6760   0.3099
 226  CAL   C  CR6   0   0.356   1.8237  -4.9974   0.3754
 226  OAA   O  OH1   0  -0.645   1.1122  -6.0626   0.7917
 226  CAG   C  CR16  0  -0.500   3.1246  -5.2290  -0.0009
 226  CAJ   C  CR6   0   0.287   3.9421  -4.1808  -0.4479
 226  OAD   O  OH1   0  -0.646   5.2268  -4.3813  -0.8178
 226  HOAB  H  HOH1  0   0.470   5.0683  -2.1864  -1.3029
 226  HAH   H  HCR6  0   0.255   2.2563  -0.4907  -0.5869
 226  HOAC  H  HOH1  0   0.477  -1.0371   0.2982   0.2946
 226  HAF   H  HCR6  0   0.286  -1.5356  -1.8381   0.8806
 226  HOAE  H  HOH1  0   0.495  -1.6972  -4.0420   1.3748
 226  HOAA  H  HOH1  0   0.481   0.2187  -5.7885   1.0468
 226  HAG   H  HCR6  0   0.276   3.5213  -6.2369   0.0520
 226  HOAD  H  HOH1  0   0.482   5.4403  -5.3205  -0.8220

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
 226  OAB  CAM   single    1.359  0.020  1.359
 226  OAD  CAJ   single    1.352  0.020  1.352
 226  CAM  CAJ   aromatic  1.377  0.020  1.377
 226  CAM  CAN   aromatic  1.411  0.020  1.411
 226  CAJ  CAG   aromatic  1.402  0.020  1.402
 226  CAH  CAN   aromatic  1.415  0.020  1.415
 226  CAH  CAI   aromatic  1.370  0.020  1.370
 226  CAN  CAO   aromatic  1.428  0.020  1.428
 226  OAC  CAI   single    1.346  0.020  1.346
 226  CAI  CAF   aromatic  1.410  0.020  1.410
 226  CAG  CAL   aromatic  1.374  0.020  1.374
 226  CAO  CAL   aromatic  1.425  0.020  1.425
 226  CAO  CAK   aromatic  1.423  0.020  1.423
 226  CAL  OAA   single    1.347  0.020  1.347
 226  CAF  CAK   aromatic  1.369  0.020  1.369
 226  CAK  OAE   single    1.350  0.020  1.350
 226  OAB  HOAB  single    0.850  0.020  0.980
 226  CAH  HAH   single    0.930  0.020  1.080
 226  OAC  HOAC  single    0.850  0.020  0.980
 226  CAF  HAF   single    0.930  0.020  1.080
 226  OAE  HOAE  single    0.850  0.020  0.980
 226  OAA  HOAA  single    0.850  0.020  0.980
 226  CAG  HAG   single    0.930  0.020  1.080
 226  OAD  HOAD  single    0.850  0.020  0.980

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
 226  HOAB  OAB  CAM  110.15  3.000
 226  CAJ   CAM  CAN  119.82  3.000
 226  CAN   CAM  OAB  117.90  3.000
 226  CAJ   CAM  OAB  122.28  3.000
 226  CAO   CAN  CAH  120.19  3.000
 226  CAO   CAN  CAM  119.53  3.000
 226  CAH   CAN  CAM  120.28  3.000
 226  HAH   CAH  CAI  119.37  3.000
 226  HAH   CAH  CAN  120.40  3.000
 226  CAI   CAH  CAN  120.23  3.000
 226  CAF   CAI  OAC  120.80  3.000
 226  CAF   CAI  CAH  120.71  3.000
 226  OAC   CAI  CAH  118.49  3.000
 226  HOAC  OAC  CAI  110.86  3.000
 226  HAF   CAF  CAK  119.94  3.000
 226  HAF   CAF  CAI  120.37  3.000
 226  CAK   CAF  CAI  119.69  3.000
 226  CAO   CAK  OAE  116.62  3.000
 226  OAE   CAK  CAF  121.30  3.000
 226  CAO   CAK  CAF  122.08  3.000
 226  HOAE  OAE  CAK  112.11  3.000
 226  CAL   CAO  CAK  123.79  3.000
 226  CAK   CAO  CAN  117.10  3.000
 226  CAL   CAO  CAN  119.11  3.000
 226  CAG   CAL  OAA  116.84  3.000
 226  OAA   CAL  CAO  123.47  3.000
 226  CAG   CAL  CAO  119.69  3.000
 226  HOAA  OAA  CAL  110.17  3.000
 226  HAG   CAG  CAJ  119.80  3.000
 226  HAG   CAG  CAL  119.32  3.000
 226  CAJ   CAG  CAL  120.88  3.000
 226  OAD   CAJ  CAG  122.03  3.000
 226  CAG   CAJ  CAM  120.97  3.000
 226  OAD   CAJ  CAM  117.00  3.000
 226  HOAD  OAD  CAJ  110.88  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
 226  CONST_01  CAL  CAG  CAJ  CAM    0.00  0.0  0
 226  CONST_02  CAI  CAH  CAN  CAM  180.00  0.0  0
 226  CONST_03  CAL  CAO  CAN  CAM    0.00  0.0  0
 226  CONST_04  CAK  CAO  CAN  CAM  180.00  0.0  0
 226  CONST_05  CAG  CAJ  CAM  CAN    0.00  0.0  0
 226  CONST_06  CAF  CAI  CAH  CAN    0.00  0.0  0
 226  CONST_07  CAG  CAL  CAO  CAN    0.00  0.0  0
 226  CONST_08  CAF  CAK  CAO  CAN    0.00  0.0  0
 226  CONST_09  CAJ  CAM  CAN  CAH  180.00  0.0  0
 226  CONST_10  CAL  CAO  CAN  CAH  180.00  0.0  0
 226  CONST_11  CAK  CAO  CAN  CAH    0.00  0.0  0
 226  CONST_12  CAK  CAF  CAI  CAH    0.00  0.0  0
 226  CONST_13  CAO  CAN  CAH  CAI    0.00  0.0  0
 226  CONST_14  CAO  CAK  CAF  CAI    0.00  0.0  0
 226  CONST_15  CAL  CAO  CAK  CAF  180.00  0.0  0
 226  CONST_16  CAG  CAL  CAO  CAK  180.00  0.0  0
 226  CONST_17  CAJ  CAM  CAN  CAO    0.00  0.0  0
 226  CONST_18  CAJ  CAG  CAL  CAO    0.00  0.0  0
 226  CONST_19  CAG  CAJ  CAM  OAB  180.00  0.0  0
 226  CONST_20  CAH  CAN  CAM  OAB    0.00  0.0  0
 226  CONST_21  CAO  CAN  CAM  OAB  180.00  0.0  0
 226  CONST_22  OAD  CAJ  CAM  CAN  180.00  0.0  0
 226  CONST_23  OAC  CAI  CAH  CAN  180.00  0.0  0
 226  CONST_24  OAA  CAL  CAO  CAN  180.00  0.0  0
 226  CONST_25  OAE  CAK  CAO  CAN  180.00  0.0  0
 226  CONST_26  OAE  CAK  CAF  CAI  180.00  0.0  0
 226  CONST_27  CAK  CAF  CAI  OAC  180.00  0.0  0
 226  CONST_28  OAA  CAL  CAO  CAK    0.00  0.0  0
 226  CONST_29  CAL  CAO  CAK  OAE    0.00  0.0  0
 226  CONST_30  OAD  CAJ  CAG  CAL  180.00  0.0  0
 226  CONST_31  CAJ  CAG  CAL  OAA  180.00  0.0  0
 226  CONST_32  HAG  CAG  CAJ  CAM  180.00  0.0  0
 226  CONST_33  HAH  CAH  CAN  CAM    0.00  0.0  0
 226  CONST_34  HAF  CAF  CAI  CAH  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
 226  plan-1  OAB  0.020
 226  plan-1  CAM  0.020
 226  plan-1  CAN  0.020
 226  plan-1  CAH  0.020
 226  plan-1  CAI  0.020
 226  plan-1  OAC  0.020
 226  plan-1  CAF  0.020
 226  plan-1  CAK  0.020
 226  plan-1  OAE  0.020
 226  plan-1  CAO  0.020
 226  plan-1  CAL  0.020
 226  plan-1  OAA  0.020
 226  plan-1  CAG  0.020
 226  plan-1  CAJ  0.020
 226  plan-1  OAD  0.020
 226  plan-1  HAH  0.020
 226  plan-1  HAF  0.020
 226  plan-1  HAG  0.020

