# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:21:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: naphthalene-1,5-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
#
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
 21D  21D  'naphthalene-1,5-disulfonic acid'  ligand  24  18  .  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_21D
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
 21D  OAE  O  OS    -1  -0.733  -4.3463  -1.0673  -0.0432
 21D  SAQ  S  S      0   1.419  -3.4594   0.1054   0.0269
 21D  OAA  O  OS     0  -0.753  -3.5529   0.9706  -1.1621
 21D  OAB  O  OS     0  -0.752  -3.5751   0.8418   1.2977
 21D  CAM  C  CR6    0  -0.288  -1.7836  -0.5535   0.0061
 21D  CAI  C  CR16   0  -0.277  -1.6301  -1.9103  -0.0649
 21D  CAH  C  CR16   0  -0.235  -0.3459  -2.4804  -0.0922
 21D  CAL  C  CR16   0  -0.332   0.7677  -1.6933  -0.0479
 21D  CAP  C  CR66   0   0.160   0.6577  -0.2815   0.0300
 21D  CAO  C  CR66   0   0.160  -0.6443   0.3039   0.0563
 21D  CAK  C  CR16   0  -0.333  -0.7542   1.7158   0.1314
 21D  CAG  C  CR16   0  -0.235   0.3595   2.5029   0.1771
 21D  CAJ  C  CR16   0  -0.277   1.6436   1.9326   0.1539
 21D  CAN  C  CR6    0  -0.288   1.7970   0.5758   0.0826
 21D  SAR  S  S      0   1.419   3.4728  -0.0833   0.0652
 21D  OAF  O  OS     0  -0.753   3.5630  -0.9515   1.2522
 21D  OAD  O  OS    -1  -0.752   3.5923  -0.8167  -1.2070
 21D  OAC  O  OS     0  -0.733   4.3595   1.0892   0.1408
 21D  H1   H  HCR6   0   0.273  -2.4952  -2.5565  -0.1024
 21D  H2   H  HCR6   0   0.263  -0.2442  -3.5560  -0.1499
 21D  H3   H  HCR6   0   0.257   1.7363  -2.1660  -0.0740
 21D  H4   H  HCR6   0   0.257  -1.7228   2.1889   0.1532
 21D  H5   H  HCR6   0   0.263   0.2576   3.5785   0.2326
 21D  H6   H  HCR6   0   0.273   2.5088   2.5786   0.1940

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
 21D  OAC  SAR  deloc     1.472  0.020  1.472
 21D  OAF  SAR  deloc     1.473  0.020  1.473
 21D  SAR  OAD  deloc     1.473  0.020  1.473
 21D  SAR  CAN  single    1.801  0.020  1.801
 21D  CAL  CAH  aromatic  1.364  0.020  1.364
 21D  CAL  CAP  aromatic  1.418  0.020  1.418
 21D  CAH  CAI  aromatic  1.405  0.020  1.405
 21D  CAN  CAP  aromatic  1.427  0.020  1.427
 21D  CAN  CAJ  aromatic  1.367  0.020  1.367
 21D  CAP  CAO  aromatic  1.428  0.020  1.428
 21D  CAI  CAM  aromatic  1.367  0.020  1.367
 21D  CAJ  CAG  aromatic  1.405  0.020  1.405
 21D  CAO  CAM  aromatic  1.427  0.020  1.427
 21D  CAO  CAK  aromatic  1.418  0.020  1.418
 21D  CAM  SAQ  single    1.801  0.020  1.801
 21D  CAG  CAK  aromatic  1.364  0.020  1.364
 21D  SAQ  OAB  deloc     1.473  0.020  1.473
 21D  SAQ  OAA  deloc     1.473  0.020  1.473
 21D  SAQ  OAE  deloc     1.472  0.020  1.472
 21D  CAI  H1   single    0.930  0.020  1.080
 21D  CAH  H2   single    0.930  0.020  1.080
 21D  CAL  H3   single    0.930  0.020  1.080
 21D  CAK  H4   single    0.930  0.020  1.080
 21D  CAG  H5   single    0.930  0.020  1.080
 21D  CAJ  H6   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
 21D  CAM  SAQ  OAB  105.43  3.000
 21D  OAB  SAQ  OAA  113.42  3.000
 21D  CAM  SAQ  OAA  105.35  3.000
 21D  OAA  SAQ  OAE  113.02  3.000
 21D  OAB  SAQ  OAE  113.07  3.000
 21D  CAM  SAQ  OAE  105.59  3.000
 21D  CAO  CAM  CAI  120.57  3.000
 21D  CAO  CAM  SAQ  121.52  3.000
 21D  CAI  CAM  SAQ  117.91  3.000
 21D  H1   CAI  CAH  119.23  3.000
 21D  H1   CAI  CAM  120.36  3.000
 21D  CAH  CAI  CAM  120.41  3.000
 21D  H2   CAH  CAL  119.90  3.000
 21D  H2   CAH  CAI  119.35  3.000
 21D  CAL  CAH  CAI  120.74  3.000
 21D  H3   CAL  CAP  120.50  3.000
 21D  H3   CAL  CAH  118.65  3.000
 21D  CAP  CAL  CAH  120.85  3.000
 21D  CAN  CAP  CAO  118.76  3.000
 21D  CAO  CAP  CAL  118.67  3.000
 21D  CAN  CAP  CAL  122.56  3.000
 21D  CAK  CAO  CAP  118.67  3.000
 21D  CAK  CAO  CAM  122.57  3.000
 21D  CAP  CAO  CAM  118.76  3.000
 21D  H4   CAK  CAG  118.65  3.000
 21D  H4   CAK  CAO  120.50  3.000
 21D  CAG  CAK  CAO  120.85  3.000
 21D  H5   CAG  CAJ  119.36  3.000
 21D  H5   CAG  CAK  119.89  3.000
 21D  CAJ  CAG  CAK  120.74  3.000
 21D  H6   CAJ  CAN  120.36  3.000
 21D  H6   CAJ  CAG  119.24  3.000
 21D  CAN  CAJ  CAG  120.41  3.000
 21D  SAR  CAN  CAJ  117.91  3.000
 21D  CAJ  CAN  CAP  120.57  3.000
 21D  SAR  CAN  CAP  121.52  3.000
 21D  OAC  SAR  OAD  113.08  3.000
 21D  OAD  SAR  OAF  113.41  3.000
 21D  OAC  SAR  OAF  113.02  3.000
 21D  OAD  SAR  CAN  105.43  3.000
 21D  OAF  SAR  CAN  105.36  3.000
 21D  OAC  SAR  CAN  105.58  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
 21D  CONST_01  CAL  CAH  CAI  CAM     0.00   0.0  0
 21D  CONST_02  CAL  CAP  CAO  CAM     0.00   0.0  0
 21D  CONST_03  CAN  CAP  CAO  CAM   180.00   0.0  0
 21D  CONST_04  CAG  CAK  CAO  CAM   180.00   0.0  0
 21D  CONST_05  CAP  CAL  CAH  CAI     0.00   0.0  0
 21D  CONST_06  CAP  CAO  CAM  CAI     0.00   0.0  0
 21D  CONST_07  CAK  CAO  CAM  CAI   180.00   0.0  0
 21D  CONST_08  CAN  CAP  CAL  CAH   180.00   0.0  0
 21D  CONST_09  CAO  CAP  CAL  CAH     0.00   0.0  0
 21D  CONST_10  CAO  CAM  CAI  CAH     0.00   0.0  0
 21D  CONST_11  CAJ  CAN  CAP  CAL   180.00   0.0  0
 21D  CONST_12  CAK  CAO  CAP  CAL   180.00   0.0  0
 21D  CONST_13  CAG  CAJ  CAN  CAP     0.00   0.0  0
 21D  CONST_14  CAG  CAK  CAO  CAP     0.00   0.0  0
 21D  CONST_15  CAJ  CAN  CAP  CAO     0.00   0.0  0
 21D  CONST_16  CAJ  CAG  CAK  CAO     0.00   0.0  0
 21D  CONST_17  CAN  CAP  CAO  CAK     0.00   0.0  0
 21D  CONST_18  CAN  CAJ  CAG  CAK     0.00   0.0  0
 21D  CONST_19  CAH  CAI  CAM  SAQ   180.00   0.0  0
 21D  CONST_20  CAP  CAO  CAM  SAQ   180.00   0.0  0
 21D  CONST_21  CAK  CAO  CAM  SAQ     0.00   0.0  0
 21D  CONST_22  SAR  CAN  CAP  CAL     0.00   0.0  0
 21D  CONST_23  SAR  CAN  CAP  CAO   180.00   0.0  0
 21D  CONST_24  SAR  CAN  CAJ  CAG   180.00   0.0  0
 21D  CONST_25  H2   CAH  CAI  CAM   180.00   0.0  0
 21D  CONST_26  H4   CAK  CAO  CAM     0.00   0.0  0
 21D  CONST_27  H3   CAL  CAH  CAI   180.00   0.0  0
 21D  CONST_28  H1   CAI  CAH  CAL   180.00   0.0  0
 21D  CONST_29  H6   CAJ  CAN  CAP   180.00   0.0  0
 21D  CONST_30  H5   CAG  CAK  CAO   180.00   0.0  0
 21D  Var_01    CAI  CAM  SAQ  OAE    -0.00  30.0  3
 21D  Var_02    OAC  SAR  CAN  CAP  -179.61  30.0  3

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
 21D  plan-1  SAQ  0.020
 21D  plan-1  CAM  0.020
 21D  plan-1  CAI  0.020
 21D  plan-1  CAH  0.020
 21D  plan-1  CAL  0.020
 21D  plan-1  CAP  0.020
 21D  plan-1  CAO  0.020
 21D  plan-1  CAK  0.020
 21D  plan-1  CAG  0.020
 21D  plan-1  CAJ  0.020
 21D  plan-1  CAN  0.020
 21D  plan-1  SAR  0.020
 21D  plan-1  H1   0.020
 21D  plan-1  H2   0.020
 21D  plan-1  H3   0.020
 21D  plan-1  H4   0.020
 21D  plan-1  H5   0.020
 21D  plan-1  H6   0.020

