# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:18:28 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1
#
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
 7HV  7HV  '2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid'  ligand  26  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HV
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
 7HV  CAH  C   CR16   0  -0.279  -2.2803   0.6376  -0.9760
 7HV  CAO  C   CR6    0   0.025  -3.5820   0.3656  -0.5767
 7HV  CLE  CL  CL     0  -0.101  -4.8328   1.4887  -0.9587
 7HV  CAN  C   CR6    0  -0.022  -3.8655  -0.7966   0.1274
 7HV  CLD  CL  CL     0  -0.102  -5.4750  -1.1546   0.6291
 7HV  CAG  C   CR16   0  -0.201  -2.8392  -1.6812   0.4317
 7HV  CAF  C   CR16   0  -0.287  -1.5443  -1.4043   0.0324
 7HV  CAM  C   CR6    0   0.097  -1.2508  -0.2451  -0.6829
 7HV  CAK  C   CH2    0  -0.318   0.1548   0.0361  -1.1417
 7HV  NAL  N   NH1    0  -0.595   1.1043  -0.1550  -0.0649
 7HV  CAI  C   CH2    0  -0.259   2.4821  -0.0347  -0.5058
 7HV  CAJ  C   CH2    0  -0.647   3.4255  -0.2804   0.6592
 7HV  SAP  S   S      0   1.394   5.1572  -0.2755   0.1657
 7HV  OAC  O   OS    -1  -0.766   5.9170  -0.5235   1.4068
 7HV  OAB  O   OS     0  -0.770   5.2908  -1.3643  -0.8238
 7HV  OAA  O   OS     0  -0.770   5.4116   1.0600  -0.4116
 7HV  H1   H   HCR6   0   0.281  -2.0729   1.5498  -1.5213
 7HV  H2   H   HCR6   0   0.285  -3.0603  -2.5856   0.9822
 7HV  H3   H   HCR6   0   0.263  -0.7507  -2.0958   0.2820
 7HV  H4   H   HCH2   0   0.248   0.4103  -0.6649  -1.9431
 7HV  H5   H   HCH2   0   0.222   0.1980   1.0385  -1.5921
 7HV  H6   H   HNH1   0   0.346   0.9228   0.5324   0.6577
 7HV  H8   H   HCH2   0   0.229   2.6568  -0.7883  -1.2773
 7HV  H9   H   HCH2   0   0.205   2.7033   0.9424  -0.9571
 7HV  H10  H   HCH2   0   0.260   3.3045   0.4860   1.4285
 7HV  H11  H   HCH2   0   0.261   3.2192  -1.2510   1.1143

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
 7HV  CLD  CAN  single    1.724  0.020  1.724
 7HV  CLE  CAO  single    1.724  0.020  1.724
 7HV  CAN  CAO  aromatic  1.388  0.020  1.388
 7HV  CAN  CAG  aromatic  1.389  0.020  1.389
 7HV  CAO  CAH  aromatic  1.388  0.020  1.388
 7HV  CAG  CAF  aromatic  1.383  0.020  1.383
 7HV  CAH  CAM  aromatic  1.387  0.020  1.387
 7HV  CAF  CAM  aromatic  1.393  0.020  1.393
 7HV  CAM  CAK  single    1.505  0.020  1.505
 7HV  CAK  NAL  single    1.448  0.020  1.448
 7HV  NAL  CAI  single    1.452  0.020  1.452
 7HV  CAI  CAJ  single    1.519  0.020  1.519
 7HV  CAJ  SAP  single    1.801  0.020  1.801
 7HV  OAB  SAP  deloc     1.477  0.020  1.477
 7HV  SAP  OAA  deloc     1.477  0.020  1.477
 7HV  SAP  OAC  deloc     1.476  0.020  1.476
 7HV  CAH  H1   single    0.930  0.020  1.080
 7HV  CAG  H2   single    0.930  0.020  1.080
 7HV  CAF  H3   single    0.930  0.020  1.080
 7HV  CAK  H4   single    0.970  0.020  1.090
 7HV  CAK  H5   single    0.970  0.020  1.090
 7HV  NAL  H6   single    0.890  0.020  1.040
 7HV  CAI  H8   single    0.970  0.020  1.090
 7HV  CAI  H9   single    0.970  0.020  1.090
 7HV  CAJ  H10  single    0.970  0.020  1.090
 7HV  CAJ  H11  single    0.970  0.020  1.090

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
 7HV  H1   CAH  CAM  120.02  3.000
 7HV  H1   CAH  CAO  119.30  3.000
 7HV  CAM  CAH  CAO  120.68  3.000
 7HV  CAN  CAO  CLE  120.64  3.000
 7HV  CAN  CAO  CAH  120.09  3.000
 7HV  CLE  CAO  CAH  119.27  3.000
 7HV  CAG  CAN  CLD  119.61  3.000
 7HV  CAG  CAN  CAO  119.57  3.000
 7HV  CLD  CAN  CAO  120.82  3.000
 7HV  H2   CAG  CAF  120.38  3.000
 7HV  H2   CAG  CAN  119.54  3.000
 7HV  CAF  CAG  CAN  120.08  3.000
 7HV  H3   CAF  CAM  119.72  3.000
 7HV  H3   CAF  CAG  119.49  3.000
 7HV  CAM  CAF  CAG  120.80  3.000
 7HV  CAK  CAM  CAF  120.58  3.000
 7HV  CAK  CAM  CAH  120.64  3.000
 7HV  CAF  CAM  CAH  118.78  3.000
 7HV  H5   CAK  H4   105.94  3.000
 7HV  H5   CAK  NAL  113.52  3.000
 7HV  H4   CAK  NAL  107.86  3.000
 7HV  H5   CAK  CAM  109.38  3.000
 7HV  H4   CAK  CAM  108.75  3.000
 7HV  NAL  CAK  CAM  111.16  3.000
 7HV  H6   NAL  CAI  109.28  3.000
 7HV  H6   NAL  CAK  108.85  3.000
 7HV  CAI  NAL  CAK  112.67  3.000
 7HV  H9   CAI  H8   106.93  3.000
 7HV  H9   CAI  CAJ  109.50  3.000
 7HV  H8   CAI  CAJ  109.30  3.000
 7HV  H9   CAI  NAL  112.93  3.000
 7HV  H8   CAI  NAL  108.00  3.000
 7HV  CAJ  CAI  NAL  110.07  3.000
 7HV  H11  CAJ  H10  108.01  3.000
 7HV  H11  CAJ  SAP  107.36  3.000
 7HV  H10  CAJ  SAP  107.31  3.000
 7HV  H11  CAJ  CAI  110.26  3.000
 7HV  H10  CAJ  CAI  110.96  3.000
 7HV  SAP  CAJ  CAI  112.75  3.000
 7HV  OAA  SAP  OAB  112.89  3.000
 7HV  OAA  SAP  OAC  113.07  3.000
 7HV  OAB  SAP  OAC  113.13  3.000
 7HV  OAC  SAP  CAJ  105.32  3.000
 7HV  OAA  SAP  CAJ  105.98  3.000
 7HV  OAB  SAP  CAJ  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
 7HV  CONST_01  CAG  CAN  CAO  CAH     0.00   0.0  0
 7HV  CONST_02  CAG  CAF  CAM  CAH     0.00   0.0  0
 7HV  CONST_03  CAF  CAG  CAN  CAO     0.00   0.0  0
 7HV  CONST_04  CAF  CAM  CAH  CAO     0.00   0.0  0
 7HV  CONST_05  CAM  CAH  CAO  CAN     0.00   0.0  0
 7HV  CONST_06  CAM  CAF  CAG  CAN     0.00   0.0  0
 7HV  CONST_07  CLD  CAN  CAO  CAH   180.00   0.0  0
 7HV  CONST_08  CAK  CAM  CAH  CAO   180.00   0.0  0
 7HV  CONST_09  CAG  CAN  CAO  CLE   180.00   0.0  0
 7HV  CONST_10  CAM  CAH  CAO  CLE   180.00   0.0  0
 7HV  CONST_11  CAF  CAG  CAN  CLD   180.00   0.0  0
 7HV  CONST_12  CAK  CAM  CAF  CAG   180.00   0.0  0
 7HV  CONST_13  H3   CAF  CAM  CAH   180.00   0.0  0
 7HV  CONST_14  H2   CAG  CAN  CAO   180.00   0.0  0
 7HV  CONST_15  H1   CAH  CAO  CAN   180.00   0.0  0
 7HV  Var_01    NAL  CAK  CAM  CAH   132.64  30.0  2
 7HV  Var_02    CAI  NAL  CAK  CAM   173.72  30.0  3
 7HV  Var_03    CAJ  CAI  NAL  CAK  -178.54  30.0  3
 7HV  Var_04    SAP  CAJ  CAI  NAL   175.52  30.0  3
 7HV  Var_05    OAB  SAP  CAJ  CAI   -60.15  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
 7HV  plan-1  CAH  0.020
 7HV  plan-1  CAO  0.020
 7HV  plan-1  CLE  0.020
 7HV  plan-1  CAN  0.020
 7HV  plan-1  CLD  0.020
 7HV  plan-1  CAG  0.020
 7HV  plan-1  CAF  0.020
 7HV  plan-1  CAM  0.020
 7HV  plan-1  CAK  0.020
 7HV  plan-1  H1   0.020
 7HV  plan-1  H2   0.020
 7HV  plan-1  H3   0.020

