# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 12:30:13 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2,5,7-trihydroxynaphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2C(=O)C=C(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
 FLV  FLV  2,5,7-trihydroxynaphthalene-1,4-dione  ligand  21  15  .  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_FLV
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
 FLV  OAB  O  O     0  -0.346  -2.4398   0.2089  -1.4837
 FLV  CAM  C  CR6   0   0.317  -1.2562   0.0975  -1.2713
 FLV  CAN  C  CR66  0  -0.004  -0.6835   0.0519   0.0949
 FLV  CAH  C  CR16  0  -0.442  -1.5392   0.1376   1.1708
 FLV  CAI  C  CR6   0   0.413  -1.0107   0.0979   2.4688
 FLV  OAC  O  OH1   0  -0.612  -1.7905   0.1746   3.5502
 FLV  CAF  C  CR16  0  -0.429   0.3546  -0.0226   2.6688
 FLV  CAK  C  CR6   0   0.407   1.2175  -0.1101   1.5777
 FLV  OAE  O  OH1   0  -0.619   2.5167  -0.2268   1.8206
 FLV  CAO  C  CR66  0  -0.233   0.7024  -0.0746   0.2685
 FLV  CAL  C  CR6   0   0.445   1.5940  -0.1709  -0.8823
 FLV  OAA  O  O     0  -0.475   2.8146  -0.2854  -0.7354
 FLV  CAG  C  CR16  0  -0.491   1.0229  -0.1294  -2.2182
 FLV  CAJ  C  CR6   0   0.308  -0.3000  -0.0010  -2.4184
 FLV  OAD  O  OH1   0  -0.577  -0.9081   0.0512  -3.5895
 FLV  HAH  H  HCR6  0   0.291  -2.6077   0.2319   1.0199
 FLV  HAC  H  HOH1  0   0.485  -2.7204   0.2408   3.3026
 FLV  HAF  H  HCR6  0   0.290   0.7577  -0.0532   3.6737
 FLV  HAE  H  HOH1  0   0.480   2.9780  -0.2828   0.9515
 FLV  HAG  H  HCR6  0   0.301   1.7124  -0.2035  -3.0512
 FLV  HAD  H  HOH1  0   0.493  -0.2713  -0.0112  -4.3142

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
 FLV  OAB  CAM  double    1.208  0.020  1.208
 FLV  CAM  CAN  single    1.482  0.020  1.482
 FLV  CAM  CAJ  single    1.497  0.020  1.497
 FLV  CAN  CAH  aromatic  1.377  0.020  1.377
 FLV  CAN  CAO  aromatic  1.402  0.020  1.402
 FLV  CAH  CAI  aromatic  1.402  0.020  1.402
 FLV  CAH  HAH  single    0.930  0.020  1.080
 FLV  CAI  OAC  single    1.335  0.020  1.335
 FLV  CAI  CAF  aromatic  1.385  0.020  1.385
 FLV  OAC  HAC  single    0.850  0.020  0.980
 FLV  CAF  CAK  aromatic  1.394  0.020  1.394
 FLV  CAF  HAF  single    0.930  0.020  1.080
 FLV  CAK  OAE  single    1.327  0.020  1.327
 FLV  CAK  CAO  aromatic  1.407  0.020  1.407
 FLV  OAE  HAE  single    0.850  0.020  0.980
 FLV  CAO  CAL  single    1.459  0.020  1.459
 FLV  CAL  OAA  double    1.235  0.020  1.235
 FLV  CAL  CAG  single    1.453  0.020  1.453
 FLV  CAG  CAJ  double    1.344  0.020  1.344
 FLV  CAG  HAG  single    0.930  0.020  1.080
 FLV  CAJ  OAD  single    1.321  0.020  1.321
 FLV  OAD  HAD  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
 FLV  CAJ  CAM  CAN  117.24  3.000
 FLV  CAJ  CAM  OAB  119.83  3.000
 FLV  CAN  CAM  OAB  122.93  3.000
 FLV  CAO  CAN  CAH  121.52  3.000
 FLV  CAO  CAN  CAM  119.92  3.000
 FLV  CAH  CAN  CAM  118.56  3.000
 FLV  HAH  CAH  CAI  120.22  3.000
 FLV  HAH  CAH  CAN  120.63  3.000
 FLV  CAI  CAH  CAN  119.16  3.000
 FLV  CAF  CAI  OAC  117.62  3.000
 FLV  CAF  CAI  CAH  120.51  3.000
 FLV  OAC  CAI  CAH  121.87  3.000
 FLV  HAC  OAC  CAI  111.04  3.000
 FLV  HAF  CAF  CAK  119.61  3.000
 FLV  HAF  CAF  CAI  120.21  3.000
 FLV  CAK  CAF  CAI  120.18  3.000
 FLV  CAO  CAK  OAE  122.07  3.000
 FLV  CAO  CAK  CAF  120.00  3.000
 FLV  OAE  CAK  CAF  117.93  3.000
 FLV  HAE  OAE  CAK  107.57  3.000
 FLV  CAL  CAO  CAK  120.56  3.000
 FLV  CAL  CAO  CAN  120.81  3.000
 FLV  CAK  CAO  CAN  118.63  3.000
 FLV  CAG  CAL  OAA  120.03  3.000
 FLV  CAG  CAL  CAO  118.88  3.000
 FLV  OAA  CAL  CAO  121.09  3.000
 FLV  HAG  CAG  CAJ  121.21  3.000
 FLV  HAG  CAG  CAL  117.03  3.000
 FLV  CAJ  CAG  CAL  121.76  3.000
 FLV  OAD  CAJ  CAG  126.09  3.000
 FLV  OAD  CAJ  CAM  112.52  3.000
 FLV  CAG  CAJ  CAM  121.39  3.000
 FLV  HAD  OAD  CAJ  111.03  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
 FLV  CONST_01  CAF  CAI  CAH  CAN    0.00  0.0  0
 FLV  CONST_02  CAF  CAK  CAO  CAN    0.00  0.0  0
 FLV  CONST_03  CAK  CAO  CAN  CAH    0.00  0.0  0
 FLV  CONST_04  CAK  CAF  CAI  CAH    0.00  0.0  0
 FLV  CONST_05  CAO  CAN  CAH  CAI    0.00  0.0  0
 FLV  CONST_06  CAO  CAK  CAF  CAI    0.00  0.0  0
 FLV  CONST_07  OAC  CAI  CAH  CAN  180.00  0.0  0
 FLV  CONST_08  OAE  CAK  CAO  CAN  180.00  0.0  0
 FLV  CONST_09  OAE  CAK  CAF  CAI  180.00  0.0  0
 FLV  CONST_10  CAK  CAF  CAI  OAC  180.00  0.0  0
 FLV  CONST_11  CAL  CAO  CAK  OAE    0.00  0.0  0
 FLV  CONST_12  HAH  CAH  CAN  CAM    0.00  0.0  0
 FLV  CONST_13  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
 FLV  plan-1  OAB  0.020
 FLV  plan-1  CAM  0.020
 FLV  plan-1  CAN  0.020
 FLV  plan-1  CAH  0.020
 FLV  plan-1  CAI  0.020
 FLV  plan-1  OAC  0.020
 FLV  plan-1  CAF  0.020
 FLV  plan-1  CAK  0.020
 FLV  plan-1  OAE  0.020
 FLV  plan-1  CAO  0.020
 FLV  plan-1  CAL  0.020
 FLV  plan-1  OAA  0.020
 FLV  plan-1  CAG  0.020
 FLV  plan-1  CAJ  0.020
 FLV  plan-1  OAD  0.020
 FLV  plan-1  HAH  0.020
 FLV  plan-1  HAF  0.020
 FLV  plan-1  HAG  0.020

