# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:03:47 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNCC[S](O)(=O)=O)cc1Cl
#
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
 LL9  LL9  '2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid'  ligand  30  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LL9
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
 LL9  OAD  O   OS     0  -0.770   5.1642  -1.3371  -0.8196
 LL9  SAQ  S   S      0   1.394   5.0277  -0.2582   0.1802
 LL9  OAB  O   OS    -1  -0.767   5.7692  -0.5267   1.4281
 LL9  OAC  O   OS     0  -0.771   5.3024   1.0813  -0.3782
 LL9  CAJ  C   CH2    0  -0.646   3.2892  -0.2522   0.6503
 LL9  CAI  C   CH2    0  -0.260   2.3653   0.0298  -0.5219
 LL9  NAL  N   NH1    0  -0.591   0.9795  -0.1131  -0.1145
 LL9  CAK  C   CH2    0  -0.325   0.0531   0.1399  -1.2020
 LL9  CAN  C   C      0   0.067  -1.3659  -0.1125  -0.7718
 LL9  CAH  C   C1     0  -0.268  -2.3351   0.8778  -0.8815
 LL9  CAO  C   C      0  -0.136  -3.6400   0.6335  -0.4902
 LL9  CL   CL  CL     0  -0.118  -4.8280   1.8847  -0.6333
 LL9  CAP  C   C      0   0.438  -4.0251  -0.6049   0.0270
 LL9  OAM  O   O2     0  -0.456  -5.3105  -0.7500   0.3771
 LL9  CAA  C   CH3    0  -0.439  -5.7351  -2.0076   0.8701
 LL9  CAG  C   C1     0  -0.378  -3.0493  -1.5940   0.1433
 LL9  CAF  C   C1     0  -0.268  -1.7431  -1.3433  -0.2474
 LL9  H1   H   HCH2   0   0.261   3.0657  -1.2301   1.0812
 LL9  H2   H   HCH2   0   0.260   3.1668   0.4989   1.4344
 LL9  H3   H   HCH2   0   0.204   2.5893   1.0233  -0.9350
 LL9  H4   H   HCH2   0   0.227   2.5595  -0.6946  -1.3169
 LL9  H5   H   HNH1   0   0.343   0.7827   0.5377   0.6375
 LL9  H7   H   HCH2   0   0.217   0.1351   1.1575  -1.6122
 LL9  H8   H   HCH2   0   0.239   0.3114  -0.5380  -2.0220
 LL9  H9   H   H      0   0.271  -2.0725   1.8524  -1.2743
 LL9  H10  H   HCH3   0   0.263  -6.7992  -1.9151   1.0702
 LL9  H11  H   HCH3   0   0.233  -5.5800  -2.8033   0.1375
 LL9  H12  H   HCH3   0   0.233  -5.2235  -2.2750   1.7976
 LL9  H13  H   H      0   0.287  -3.3000  -2.5694   0.5378
 LL9  H14  H   H      0   0.256  -1.0051  -2.1280  -0.1411

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
 LL9  CAA  OAM  single    1.416  0.020  1.416
 LL9  OAM  CAP  single    1.340  0.020  1.340
 LL9  CL   CAO  single    1.731  0.020  1.731
 LL9  CAP  CAO  aromatic  1.396  0.020  1.396
 LL9  CAP  CAG  aromatic  1.394  0.020  1.394
 LL9  CAO  CAH  aromatic  1.384  0.020  1.384
 LL9  CAG  CAF  aromatic  1.386  0.020  1.386
 LL9  CAH  CAN  aromatic  1.390  0.020  1.390
 LL9  CAF  CAN  aromatic  1.390  0.020  1.390
 LL9  CAN  CAK  single    1.504  0.020  1.504
 LL9  CAK  NAL  single    1.451  0.020  1.451
 LL9  NAL  CAI  single    1.451  0.020  1.451
 LL9  CAI  CAJ  single    1.519  0.020  1.519
 LL9  CAJ  SAQ  single    1.801  0.020  1.801
 LL9  OAD  SAQ  deloc     1.477  0.020  1.477
 LL9  SAQ  OAC  deloc     1.477  0.020  1.477
 LL9  SAQ  OAB  deloc     1.476  0.020  1.476
 LL9  CAJ  H1   single    0.970  0.020  1.090
 LL9  CAJ  H2   single    0.970  0.020  1.090
 LL9  CAI  H3   single    0.970  0.020  1.090
 LL9  CAI  H4   single    0.970  0.020  1.090
 LL9  NAL  H5   single    0.890  0.020  1.040
 LL9  CAK  H7   single    0.970  0.020  1.090
 LL9  CAK  H8   single    0.970  0.020  1.090
 LL9  CAH  H9   single    0.930  0.020  1.080
 LL9  CAA  H10  single    0.970  0.020  1.090
 LL9  CAA  H11  single    0.970  0.020  1.090
 LL9  CAA  H12  single    0.970  0.020  1.090
 LL9  CAG  H13  single    0.930  0.020  1.080
 LL9  CAF  H14  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
 LL9  CAJ  SAQ  OAC  105.97  3.000
 LL9  OAC  SAQ  OAB  113.02  3.000
 LL9  CAJ  SAQ  OAB  105.36  3.000
 LL9  OAB  SAQ  OAD  113.14  3.000
 LL9  OAC  SAQ  OAD  112.91  3.000
 LL9  CAJ  SAQ  OAD  105.57  3.000
 LL9  H2   CAJ  H1   108.04  3.000
 LL9  H2   CAJ  CAI  110.98  3.000
 LL9  H1   CAJ  CAI  110.26  3.000
 LL9  H2   CAJ  SAQ  107.32  3.000
 LL9  H1   CAJ  SAQ  107.32  3.000
 LL9  CAI  CAJ  SAQ  112.72  3.000
 LL9  H4   CAI  H3   106.83  3.000
 LL9  H4   CAI  NAL  107.97  3.000
 LL9  H3   CAI  NAL  112.90  3.000
 LL9  H4   CAI  CAJ  109.28  3.000
 LL9  H3   CAI  CAJ  109.51  3.000
 LL9  NAL  CAI  CAJ  110.23  3.000
 LL9  H5   NAL  CAK  108.67  3.000
 LL9  H5   NAL  CAI  109.29  3.000
 LL9  CAK  NAL  CAI  112.46  3.000
 LL9  H8   CAK  H7   106.02  3.000
 LL9  H8   CAK  CAN  109.44  3.000
 LL9  H7   CAK  CAN  109.40  3.000
 LL9  H8   CAK  NAL  107.62  3.000
 LL9  H7   CAK  NAL  113.15  3.000
 LL9  CAN  CAK  NAL  111.02  3.000
 LL9  CAF  CAN  CAH  118.13  3.000
 LL9  CAF  CAN  CAK  120.83  3.000
 LL9  CAH  CAN  CAK  121.05  3.000
 LL9  H9   CAH  CAO  119.34  3.000
 LL9  H9   CAH  CAN  120.04  3.000
 LL9  CAO  CAH  CAN  120.62  3.000
 LL9  CAP  CAO  CL   118.84  3.000
 LL9  CAP  CAO  CAH  121.42  3.000
 LL9  CL   CAO  CAH  119.74  3.000
 LL9  CAG  CAP  OAM  124.94  3.000
 LL9  CAG  CAP  CAO  117.84  3.000
 LL9  OAM  CAP  CAO  117.21  3.000
 LL9  CAA  OAM  CAP  118.34  3.000
 LL9  H12  CAA  H11  108.94  3.000
 LL9  H12  CAA  H10  108.85  3.000
 LL9  H11  CAA  H10  108.93  3.000
 LL9  H12  CAA  OAM  111.87  3.000
 LL9  H11  CAA  OAM  111.76  3.000
 LL9  H10  CAA  OAM  106.39  3.000
 LL9  H13  CAG  CAF  118.96  3.000
 LL9  H13  CAG  CAP  120.52  3.000
 LL9  CAF  CAG  CAP  120.51  3.000
 LL9  H14  CAF  CAG  118.93  3.000
 LL9  H14  CAF  CAN  119.60  3.000
 LL9  CAG  CAF  CAN  121.47  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
 LL9  CONST_01  CAP  CAO  CAH  CAN     0.00   0.0  0
 LL9  CONST_02  CAP  CAG  CAF  CAN     0.00   0.0  0
 LL9  CONST_03  CAG  CAP  CAO  CAH     0.00   0.0  0
 LL9  CONST_04  CAG  CAF  CAN  CAH     0.00   0.0  0
 LL9  CONST_05  CAF  CAG  CAP  CAO     0.00   0.0  0
 LL9  CONST_06  CAF  CAN  CAH  CAO     0.00   0.0  0
 LL9  CONST_07  CAO  CAH  CAN  CAK   180.00   0.0  0
 LL9  CONST_08  CAG  CAF  CAN  CAK   180.00   0.0  0
 LL9  CONST_09  CL   CAO  CAH  CAN   180.00   0.0  0
 LL9  CONST_10  OAM  CAP  CAO  CAH   180.00   0.0  0
 LL9  CONST_11  CAG  CAP  CAO  CL    180.00   0.0  0
 LL9  CONST_12  CAF  CAG  CAP  OAM   180.00   0.0  0
 LL9  CONST_13  H13  CAG  CAF  CAN   180.00   0.0  0
 LL9  CONST_14  H14  CAF  CAN  CAH   180.00   0.0  0
 LL9  CONST_15  H9   CAH  CAO  CAP   180.00   0.0  0
 LL9  Var_01    CAH  CAN  CAK  NAL   123.69  30.0  3
 LL9  Var_02    CAG  CAP  OAM  CAA    -1.82  30.0  2
 LL9  Var_03    CAN  CAK  NAL  CAI   175.94  30.0  1
 LL9  Var_04    H10  CAA  OAM  CAP  -178.80  30.0  3
 LL9  Var_05    CAI  CAJ  SAQ  OAD   -60.75  30.0  3
 LL9  Var_06    NAL  CAI  CAJ  SAQ   174.17  30.0  1
 LL9  Var_07    CAK  NAL  CAI  CAJ  -179.72  30.0  1

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
 LL9  plan-1  CAK  0.020
 LL9  plan-1  CAN  0.020
 LL9  plan-1  CAH  0.020
 LL9  plan-1  CAO  0.020
 LL9  plan-1  CL   0.020
 LL9  plan-1  CAP  0.020
 LL9  plan-1  OAM  0.020
 LL9  plan-1  CAG  0.020
 LL9  plan-1  CAF  0.020
 LL9  plan-1  H9   0.020
 LL9  plan-1  H13  0.020
 LL9  plan-1  H14  0.020

