# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 14:56:05 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-[(4-methoxybenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNCC[S](O)(=O)=O)cc1
#
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
 0H9  0H9  '2-[(4-methoxybenzyl)amino]ethanesulfonic acid'  ligand  30  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0H9
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
 0H9  CAA  C  CH3    0  -0.435  -6.7875   0.8643   0.3332
 0H9  CAE  C  CR16   0  -0.300  -2.8351   0.8812  -1.0931
 0H9  CAF  C  CR16   0  -0.273  -2.3751  -0.9802   0.3202
 0H9  CAG  C  CR16   0  -0.370  -4.1551   0.9111  -0.6507
 0H9  CAH  C  CR16   0  -0.328  -3.6798  -0.9671   0.7734
 0H9  CAI  C  CH2    0  -0.259   1.8178  -0.1107  -0.5057
 0H9  CAK  C  CH2    0  -0.645   2.7729  -0.1358   0.6733
 0H9  CAN  C  CR6    0   0.066  -1.9273  -0.0578  -0.6281
 0H9  CAO  C  CR6    0   0.365  -4.5857  -0.0180   0.2900
 0H9  NAL  N  NH1    0  -0.592   0.4439  -0.0791  -0.0384
 0H9  OAB  O  OS     0  -0.770   4.7371   1.0606  -0.5895
 0H9  OAC  O  OS    -1  -0.768   5.2658  -0.2313   1.4411
 0H9  OAD  O  OS     0  -0.771   4.6576  -1.4000  -0.6405
 0H9  OAM  O  O2     0  -0.473  -5.8372  -0.0773   0.7882
 0H9  SAP  S  S      0   1.393   4.5033  -0.1797   0.1776
 0H9  H1   H  HCH3   0   0.227  -6.9648   0.7809  -0.7425
 0H9  H2   H  HCH3   0   0.258  -7.7148   0.6464   0.8574
 0H9  H3   H  HCH3   0   0.227  -6.4879   1.8911   0.5600
 0H9  H4   H  HCR6   0   0.251  -2.5160   1.6182  -1.8211
 0H9  H5   H  HCR6   0   0.246  -1.6896  -1.7211   0.7129
 0H9  H6   H  HCR6   0   0.275  -4.8202   1.6649  -1.0495
 0H9  H7   H  HCR6   0   0.258  -4.0105  -1.6925   1.5071
 0H9  H8   H  HCH2   0   0.202   2.0599   0.7375  -1.1621
 0H9  H9   H  HCH2   0   0.227   1.9531  -1.0163  -1.1025
 0H9  H10  H  HCH2   0   0.234  -0.3463  -1.0088  -1.7057
 0H9  H11  H  HCH2   0   0.211  -0.3619   0.7383  -1.8408
 0H9  H12  H  HCH2   0   0.259   2.6456   0.7514   1.2990
 0H9  H13  H  HCH2   0   0.261   2.5895  -1.0127   1.2972
 0H9  H14  H  HNH1   0   0.341   0.3012   0.7626   0.5087
 0H9  CAJ  C  CH2    0  -0.318  -0.5106  -0.0905  -1.1313

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
 0H9  CAA  OAM  single    1.413  0.020  1.413
 0H9  OAM  CAO  single    1.348  0.020  1.348
 0H9  CAO  CAH  aromatic  1.398  0.020  1.398
 0H9  CAO  CAG  aromatic  1.390  0.020  1.390
 0H9  CAH  CAF  aromatic  1.381  0.020  1.381
 0H9  CAG  CAE  aromatic  1.393  0.020  1.393
 0H9  CAF  CAN  aromatic  1.397  0.020  1.397
 0H9  CAE  CAN  aromatic  1.386  0.020  1.386
 0H9  CAN  CAJ  single    1.504  0.020  1.504
 0H9  CAJ  NAL  single    1.451  0.020  1.451
 0H9  NAL  CAI  single    1.452  0.020  1.452
 0H9  CAI  CAK  single    1.518  0.020  1.518
 0H9  CAK  SAP  single    1.801  0.020  1.801
 0H9  OAB  SAP  deloc     1.477  0.020  1.477
 0H9  SAP  OAD  deloc     1.477  0.020  1.477
 0H9  SAP  OAC  deloc     1.477  0.020  1.477
 0H9  CAA  H1   single    0.970  0.020  1.090
 0H9  CAA  H2   single    0.970  0.020  1.090
 0H9  CAA  H3   single    0.970  0.020  1.090
 0H9  CAE  H4   single    0.930  0.020  1.080
 0H9  CAF  H5   single    0.930  0.020  1.080
 0H9  CAG  H6   single    0.930  0.020  1.080
 0H9  CAH  H7   single    0.930  0.020  1.080
 0H9  CAI  H8   single    0.970  0.020  1.090
 0H9  CAI  H9   single    0.970  0.020  1.090
 0H9  CAJ  H10  single    0.970  0.020  1.090
 0H9  CAJ  H11  single    0.970  0.020  1.090
 0H9  CAK  H12  single    0.970  0.020  1.090
 0H9  CAK  H13  single    0.970  0.020  1.090
 0H9  NAL  H14  single    0.890  0.020  1.040

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
 0H9  H3   CAA  H2   108.79  3.000
 0H9  H3   CAA  H1   108.67  3.000
 0H9  H2   CAA  H1   108.70  3.000
 0H9  H3   CAA  OAM  112.01  3.000
 0H9  H2   CAA  OAM  106.54  3.000
 0H9  H1   CAA  OAM  112.02  3.000
 0H9  H4   CAE  CAN  119.54  3.000
 0H9  H4   CAE  CAG  118.54  3.000
 0H9  CAN  CAE  CAG  121.92  3.000
 0H9  H5   CAF  CAN  119.68  3.000
 0H9  H5   CAF  CAH  119.03  3.000
 0H9  CAN  CAF  CAH  121.29  3.000
 0H9  H6   CAG  CAO  121.65  3.000
 0H9  H6   CAG  CAE  118.74  3.000
 0H9  CAO  CAG  CAE  119.61  3.000
 0H9  H7   CAH  CAO  119.40  3.000
 0H9  H7   CAH  CAF  120.28  3.000
 0H9  CAO  CAH  CAF  120.33  3.000
 0H9  H9   CAI  H8   106.62  3.000
 0H9  H9   CAI  NAL  108.13  3.000
 0H9  H8   CAI  NAL  112.57  3.000
 0H9  H9   CAI  CAK  109.43  3.000
 0H9  H8   CAI  CAK  109.76  3.000
 0H9  NAL  CAI  CAK  110.24  3.000
 0H9  H13  CAK  H12  107.77  3.000
 0H9  H13  CAK  SAP  107.41  3.000
 0H9  H12  CAK  SAP  106.81  3.000
 0H9  H13  CAK  CAI  110.58  3.000
 0H9  H12  CAK  CAI  110.98  3.000
 0H9  SAP  CAK  CAI  113.04  3.000
 0H9  CAJ  CAN  CAF  120.99  3.000
 0H9  CAJ  CAN  CAE  121.29  3.000
 0H9  CAF  CAN  CAE  117.72  3.000
 0H9  OAM  CAO  CAH  116.34  3.000
 0H9  CAH  CAO  CAG  119.13  3.000
 0H9  OAM  CAO  CAG  124.53  3.000
 0H9  H14  NAL  CAJ  108.69  3.000
 0H9  H14  NAL  CAI  108.97  3.000
 0H9  CAJ  NAL  CAI  112.33  3.000
 0H9  CAO  OAM  CAA  118.42  3.000
 0H9  OAD  SAP  OAC  113.02  3.000
 0H9  OAC  SAP  OAB  113.08  3.000
 0H9  OAD  SAP  OAB  112.93  3.000
 0H9  OAC  SAP  CAK  105.16  3.000
 0H9  OAD  SAP  CAK  105.85  3.000
 0H9  OAB  SAP  CAK  105.94  3.000
 0H9  H11  CAJ  H10  105.84  3.000
 0H9  H11  CAJ  NAL  112.99  3.000
 0H9  H10  CAJ  NAL  107.63  3.000
 0H9  H11  CAJ  CAN  109.05  3.000
 0H9  H10  CAJ  CAN  109.57  3.000
 0H9  NAL  CAJ  CAN  111.56  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
 0H9  CONST_01  CAH  CAO  CAG  CAE     0.00   0.0  0
 0H9  CONST_02  CAH  CAF  CAN  CAE     0.00   0.0  0
 0H9  CONST_03  CAG  CAO  CAH  CAF     0.00   0.0  0
 0H9  CONST_04  CAG  CAE  CAN  CAF     0.00   0.0  0
 0H9  CONST_05  CAO  CAH  CAF  CAN     0.00   0.0  0
 0H9  CONST_06  CAO  CAG  CAE  CAN     0.00   0.0  0
 0H9  CONST_07  OAM  CAO  CAG  CAE   180.00   0.0  0
 0H9  CONST_08  OAM  CAO  CAH  CAF   180.00   0.0  0
 0H9  CONST_09  CAJ  CAN  CAE  CAG   180.00   0.0  0
 0H9  CONST_10  CAJ  CAN  CAF  CAH   180.00   0.0  0
 0H9  CONST_11  H5   CAF  CAN  CAE   180.00   0.0  0
 0H9  CONST_12  H4   CAE  CAN  CAF   180.00   0.0  0
 0H9  CONST_13  H7   CAH  CAO  CAG   180.00   0.0  0
 0H9  CONST_14  H6   CAG  CAO  CAH   180.00   0.0  0
 0H9  Var_01    CAH  CAO  OAM  CAA   179.79  30.0  2
 0H9  Var_02    NAL  CAJ  CAN  CAE   127.80  30.0  2
 0H9  Var_03    CAN  CAJ  NAL  CAI   179.98  30.0  1
 0H9  Var_04    H1   CAA  OAM  CAO    61.57  30.0  3
 0H9  Var_05    OAB  SAP  CAK  CAI    61.28  30.0  3
 0H9  Var_06    CAK  CAI  NAL  CAJ  -178.45  30.0  3
 0H9  Var_07    SAP  CAK  CAI  NAL   179.87  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
 0H9  plan-1  CAE  0.020
 0H9  plan-1  CAF  0.020
 0H9  plan-1  CAG  0.020
 0H9  plan-1  CAH  0.020
 0H9  plan-1  CAN  0.020
 0H9  plan-1  CAO  0.020
 0H9  plan-1  OAM  0.020
 0H9  plan-1  H4   0.020
 0H9  plan-1  H5   0.020
 0H9  plan-1  H6   0.020
 0H9  plan-1  H7   0.020
 0H9  plan-1  CAJ  0.020

