# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:05:40 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-[(3-methoxybenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CNCC[S](O)(=O)=O)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
 D8I  D8I  '2-[(3-methoxybenzyl)amino]ethanesulfonic acid'  ligand  30  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D8I
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
 D8I  CAA  C  CH3    0  -0.435   6.5498  -1.2074   0.0780
 D8I  OAM  O  O2     0  -0.474   5.2431  -1.3258  -0.4463
 D8I  CAO  C  CR6    0   0.398   4.3311  -0.3896  -0.1163
 D8I  CAH  C  CR16   0  -0.411   3.0480  -0.5733  -0.6419
 D8I  CAG  C  CR16   0  -0.398   4.5910   0.7107   0.6937
 D8I  CAE  C  CR16   0  -0.229   3.5634   1.6115   0.9639
 D8I  CAF  C  CR16   0  -0.312   2.2950   1.4300   0.4452
 D8I  CAN  C  CR6    0   0.110   2.0323   0.3283  -0.3726
 D8I  CAJ  C  CH2    0  -0.324   0.6603   0.1321  -0.9607
 D8I  NAL  N  NH1    0  -0.592  -0.3642   0.1852   0.0637
 D8I  CAI  C  CH2    0  -0.259  -1.7046   0.0851  -0.4842
 D8I  CAK  C  CH2    0  -0.646  -2.7306   0.1673   0.6317
 D8I  SAP  S  S      0   1.394  -4.4281   0.1463   0.0324
 D8I  OAD  O  OS     0  -0.771  -4.5453   1.3052  -0.8763
 D8I  OAC  O  OS     0  -0.771  -4.6006  -1.1463  -0.6612
 D8I  OAB  O  OS    -1  -0.767  -5.2666   0.2728   1.2409
 D8I  H1   H  HCH3   0   0.258   7.1140  -2.0557  -0.3015
 D8I  H2   H  HCH3   0   0.227   7.0402  -0.2858  -0.2467
 D8I  H3   H  HCH3   0   0.227   6.5566  -1.2417   1.1708
 D8I  H4   H  HCR6   0   0.254   2.8550  -1.4366  -1.2693
 D8I  H5   H  HCR6   0   0.275   5.5707   0.8841   1.1177
 D8I  H6   H  HCR6   0   0.255   3.7715   2.4678   1.5930
 D8I  H7   H  HCR6   0   0.242   1.5049   2.1346   0.6696
 D8I  H8   H  HCH2   0   0.239   0.4609   0.9387  -1.6740
 D8I  H9   H  HCH2   0   0.215   0.6405  -0.8001  -1.5451
 D8I  H10  H  HNH1   0   0.343  -0.2141  -0.5769   0.7153
 D8I  H12  H  HCH2   0   0.228  -1.8515   0.9196  -1.1743
 D8I  H13  H  HCH2   0   0.203  -1.8601  -0.8360  -1.0640
 D8I  H14  H  HCH2   0   0.260  -2.6235  -0.6716   1.3239
 D8I  H15  H  HCH2   0   0.261  -2.5996   1.0897   1.2011

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
 D8I  OAM  CAA  single    1.413  0.020  1.413
 D8I  OAM  CAO  single    1.348  0.020  1.348
 D8I  CAG  CAO  aromatic  1.391  0.020  1.391
 D8I  CAG  CAE  aromatic  1.393  0.020  1.393
 D8I  CAO  CAH  aromatic  1.399  0.020  1.399
 D8I  CAE  CAF  aromatic  1.382  0.020  1.382
 D8I  CAH  CAN  aromatic  1.385  0.020  1.385
 D8I  CAF  CAN  aromatic  1.397  0.020  1.397
 D8I  CAN  CAJ  single    1.506  0.020  1.506
 D8I  CAJ  NAL  single    1.450  0.020  1.450
 D8I  NAL  CAI  single    1.451  0.020  1.451
 D8I  CAI  CAK  single    1.518  0.020  1.518
 D8I  CAK  SAP  single    1.800  0.020  1.800
 D8I  OAD  SAP  deloc     1.477  0.020  1.477
 D8I  SAP  OAC  deloc     1.477  0.020  1.477
 D8I  SAP  OAB  deloc     1.476  0.020  1.476
 D8I  CAA  H1   single    0.970  0.020  1.090
 D8I  CAA  H2   single    0.970  0.020  1.090
 D8I  CAA  H3   single    0.970  0.020  1.090
 D8I  CAH  H4   single    0.930  0.020  1.080
 D8I  CAG  H5   single    0.930  0.020  1.080
 D8I  CAE  H6   single    0.930  0.020  1.080
 D8I  CAF  H7   single    0.930  0.020  1.080
 D8I  CAJ  H8   single    0.970  0.020  1.090
 D8I  CAJ  H9   single    0.970  0.020  1.090
 D8I  NAL  H10  single    0.890  0.020  1.040
 D8I  CAI  H12  single    0.970  0.020  1.090
 D8I  CAI  H13  single    0.970  0.020  1.090
 D8I  CAK  H14  single    0.970  0.020  1.090
 D8I  CAK  H15  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
 D8I  H3   CAA  H2   108.69  3.000
 D8I  H3   CAA  H1   108.74  3.000
 D8I  H2   CAA  H1   108.73  3.000
 D8I  H3   CAA  OAM  111.97  3.000
 D8I  H2   CAA  OAM  112.04  3.000
 D8I  H1   CAA  OAM  106.56  3.000
 D8I  CAO  OAM  CAA  118.47  3.000
 D8I  CAG  CAO  CAH  119.62  3.000
 D8I  CAH  CAO  OAM  115.94  3.000
 D8I  CAG  CAO  OAM  124.44  3.000
 D8I  H4   CAH  CAN  120.02  3.000
 D8I  H4   CAH  CAO  119.03  3.000
 D8I  CAN  CAH  CAO  120.96  3.000
 D8I  H5   CAG  CAE  119.24  3.000
 D8I  H5   CAG  CAO  121.63  3.000
 D8I  CAE  CAG  CAO  119.13  3.000
 D8I  H6   CAE  CAF  119.88  3.000
 D8I  H6   CAE  CAG  118.84  3.000
 D8I  CAF  CAE  CAG  121.28  3.000
 D8I  H7   CAF  CAN  119.84  3.000
 D8I  H7   CAF  CAE  120.44  3.000
 D8I  CAN  CAF  CAE  119.72  3.000
 D8I  CAJ  CAN  CAF  120.19  3.000
 D8I  CAJ  CAN  CAH  120.51  3.000
 D8I  CAF  CAN  CAH  119.30  3.000
 D8I  H9   CAJ  H8   105.95  3.000
 D8I  H9   CAJ  NAL  113.17  3.000
 D8I  H8   CAJ  NAL  107.74  3.000
 D8I  H9   CAJ  CAN  109.53  3.000
 D8I  H8   CAJ  CAN  108.93  3.000
 D8I  NAL  CAJ  CAN  111.30  3.000
 D8I  H10  NAL  CAI  109.12  3.000
 D8I  H10  NAL  CAJ  108.78  3.000
 D8I  CAI  NAL  CAJ  112.54  3.000
 D8I  H13  CAI  H12  106.72  3.000
 D8I  H13  CAI  CAK  109.72  3.000
 D8I  H12  CAI  CAK  109.39  3.000
 D8I  H13  CAI  NAL  112.80  3.000
 D8I  H12  CAI  NAL  108.05  3.000
 D8I  CAK  CAI  NAL  110.06  3.000
 D8I  H15  CAK  H14  107.84  3.000
 D8I  H15  CAK  SAP  107.26  3.000
 D8I  H14  CAK  SAP  107.12  3.000
 D8I  H15  CAK  CAI  110.36  3.000
 D8I  H14  CAK  CAI  110.96  3.000
 D8I  SAP  CAK  CAI  113.07  3.000
 D8I  OAB  SAP  OAC  113.14  3.000
 D8I  OAB  SAP  OAD  113.03  3.000
 D8I  OAC  SAP  OAD  112.85  3.000
 D8I  OAB  SAP  CAK  105.19  3.000
 D8I  OAC  SAP  CAK  106.06  3.000
 D8I  OAD  SAP  CAK  105.69  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
 D8I  CONST_01  CAF  CAE  CAG  CAO     0.00   0.0  0
 D8I  CONST_02  CAF  CAN  CAH  CAO     0.00   0.0  0
 D8I  CONST_03  CAE  CAG  CAO  CAH     0.00   0.0  0
 D8I  CONST_04  CAE  CAF  CAN  CAH     0.00   0.0  0
 D8I  CONST_05  CAN  CAH  CAO  CAG     0.00   0.0  0
 D8I  CONST_06  CAN  CAF  CAE  CAG     0.00   0.0  0
 D8I  CONST_07  CAE  CAG  CAO  OAM   180.00   0.0  0
 D8I  CONST_08  CAN  CAH  CAO  OAM   180.00   0.0  0
 D8I  CONST_09  CAJ  CAN  CAH  CAO   180.00   0.0  0
 D8I  CONST_10  CAJ  CAN  CAF  CAE   180.00   0.0  0
 D8I  CONST_11  H6   CAE  CAG  CAO   180.00   0.0  0
 D8I  CONST_12  H5   CAG  CAO  CAH   180.00   0.0  0
 D8I  CONST_13  H7   CAF  CAN  CAH   180.00   0.0  0
 D8I  CONST_14  H4   CAH  CAO  CAG   180.00   0.0  0
 D8I  Var_01    CAG  CAO  OAM  CAA     1.19  30.0  2
 D8I  Var_02    NAL  CAJ  CAN  CAH   128.10  30.0  2
 D8I  Var_03    CAI  NAL  CAJ  CAN   176.29  30.0  3
 D8I  Var_04    H1   CAA  OAM  CAO   179.63  30.0  3
 D8I  Var_05    CAK  CAI  NAL  CAJ  -179.16  30.0  3
 D8I  Var_06    SAP  CAK  CAI  NAL   176.70  30.0  3
 D8I  Var_07    OAD  SAP  CAK  CAI   -58.56  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
 D8I  plan-1  OAM  0.020
 D8I  plan-1  CAO  0.020
 D8I  plan-1  CAH  0.020
 D8I  plan-1  CAG  0.020
 D8I  plan-1  CAE  0.020
 D8I  plan-1  CAF  0.020
 D8I  plan-1  CAN  0.020
 D8I  plan-1  CAJ  0.020
 D8I  plan-1  H4   0.020
 D8I  plan-1  H5   0.020
 D8I  plan-1  H6   0.020
 D8I  plan-1  H7   0.020

