# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:19:40 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-[(cyclohexylmethyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCC1CCCCC1
#
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
 IJ6  IJ6  '2-[(cyclohexylmethyl)amino]ethanesulfonic acid'  ligand  33  14  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IJ6
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
 IJ6  CAH  C  CH2   0  -0.443  5.8987  -6.9529  39.2456
 IJ6  CAE  C  CH2   0  -0.425  6.5639  -8.0209  40.1270
 IJ6  CAD  C  CH2   0  -0.446  8.0885  -7.8503  40.1988
 IJ6  CAF  C  CH2   0  -0.445  8.4684  -6.3808  40.0735
 IJ6  CAI  C  CH2   0  -0.421  8.0681  -5.8279  38.6988
 IJ6  CAM  C  CH1   0  -0.251  6.8247  -6.5185  38.1117
 IJ6  CAK  C  CH2   0  -0.251  6.1555  -5.5899  37.1061
 IJ6  NAL  N  NH1   0  -0.606  5.1536  -6.2599  36.2957
 IJ6  CAG  C  CH2   0  -0.257  4.5626  -5.3728  35.3152
 IJ6  CAJ  C  CH2   0  -0.654  3.6424  -6.1786  34.4078
 IJ6  SAN  S  S     0   1.434  2.9733  -5.2253  33.0600
 IJ6  OAC  O  OS    0  -0.714  2.1402  -4.0680  33.7894
 IJ6  OAB  O  OS    0  -0.646  2.0732  -6.0584  32.2868
 IJ6  OAA  O  OS    0  -0.654  4.0433  -4.5174  32.3891
 IJ6  H1   H  HCH2  0   0.215  5.6439  -6.0685  39.8399
 IJ6  H2   H  HCH2  0   0.226  4.9495  -7.3411  38.8671
 IJ6  H3   H  HCH2  0   0.220  6.1377  -7.9771  41.1321
 IJ6  H4   H  HCH2  0   0.221  6.3272  -9.0148  39.7399
 IJ6  H5   H  HCH2  0   0.228  8.4709  -8.2719  41.1308
 IJ6  H6   H  HCH2  0   0.215  8.5685  -8.4137  39.3929
 IJ6  H7   H  HCH2  0   0.228  9.5393  -6.2400  40.2350
 IJ6  H8   H  HCH2  0   0.215  7.9682  -5.8166  40.8667
 IJ6  H9   H  HCH2  0   0.223  8.8964  -5.9374  37.9940
 IJ6  H10  H  HCH2  0   0.216  7.8821  -4.7520  38.7819
 IJ6  H11  H  HCH1  0   0.219  7.1445  -7.4164  37.5684
 IJ6  H12  H  HCH2  0   0.226  6.9205  -5.1963  36.4284
 IJ6  H13  H  HCH2  0   0.188  5.7482  -4.7180  37.6462
 IJ6  H14  H  HNH1  0   0.347  4.4191  -6.6149  36.8964
 IJ6  H16  H  HCH2  0   0.245  5.3684  -4.9403  34.7189
 IJ6  H17  H  HCH2  0   0.221  4.0105  -4.5360  35.7648
 IJ6  H18  H  HCH2  0   0.309  2.7940  -6.6013  34.9494
 IJ6  H19  H  HCH2  0   0.314  4.1870  -6.9987  33.9349
 IJ6  H15  H  H     0   0.504  1.2881  -4.3832  34.1331

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
 IJ6  OAA  SAN  double  1.448  0.020  1.448
 IJ6  OAB  SAN  double  1.450  0.020  1.450
 IJ6  SAN  OAC  single  1.602  0.020  1.602
 IJ6  SAN  CAJ  single  1.781  0.020  1.781
 IJ6  CAJ  CAG  single  1.523  0.020  1.523
 IJ6  CAG  NAL  single  1.448  0.020  1.448
 IJ6  NAL  CAK  single  1.452  0.020  1.452
 IJ6  CAK  CAM  single  1.524  0.020  1.524
 IJ6  CAM  CAI  single  1.539  0.020  1.539
 IJ6  CAM  CAH  single  1.527  0.020  1.527
 IJ6  CAI  CAF  single  1.535  0.020  1.535
 IJ6  CAH  CAE  single  1.536  0.020  1.536
 IJ6  CAE  CAD  single  1.536  0.020  1.536
 IJ6  CAF  CAD  single  1.523  0.020  1.523
 IJ6  CAH  H1   single  0.970  0.020  1.090
 IJ6  CAH  H2   single  0.970  0.020  1.090
 IJ6  CAE  H3   single  0.970  0.020  1.090
 IJ6  CAE  H4   single  0.970  0.020  1.090
 IJ6  CAD  H5   single  0.970  0.020  1.090
 IJ6  CAD  H6   single  0.970  0.020  1.090
 IJ6  CAF  H7   single  0.970  0.020  1.090
 IJ6  CAF  H8   single  0.970  0.020  1.090
 IJ6  CAI  H9   single  0.970  0.020  1.090
 IJ6  CAI  H10  single  0.970  0.020  1.090
 IJ6  CAM  H11  single  0.970  0.020  1.090
 IJ6  CAK  H12  single  0.970  0.020  1.090
 IJ6  CAK  H13  single  0.970  0.020  1.090
 IJ6  NAL  H14  single  0.890  0.020  1.040
 IJ6  CAG  H16  single  0.970  0.020  1.090
 IJ6  CAG  H17  single  0.970  0.020  1.090
 IJ6  CAJ  H18  single  0.970  0.020  1.090
 IJ6  CAJ  H19  single  0.970  0.020  1.090
 IJ6  OAC  H15  single  0.850  0.020  0.980

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
 IJ6  H2   CAH  H1   105.82  3.000
 IJ6  H2   CAH  CAM  111.75  3.000
 IJ6  H1   CAH  CAM  108.31  3.000
 IJ6  H2   CAH  CAE  109.14  3.000
 IJ6  H1   CAH  CAE  110.52  3.000
 IJ6  CAM  CAH  CAE  111.17  3.000
 IJ6  H4   CAE  H3   106.13  3.000
 IJ6  H4   CAE  CAD  109.43  3.000
 IJ6  H3   CAE  CAD  109.87  3.000
 IJ6  H4   CAE  CAH  109.59  3.000
 IJ6  H3   CAE  CAH  109.33  3.000
 IJ6  CAD  CAE  CAH  112.30  3.000
 IJ6  H6   CAD  H5   106.04  3.000
 IJ6  H6   CAD  CAF  109.08  3.000
 IJ6  H5   CAD  CAF  110.81  3.000
 IJ6  H6   CAD  CAE  110.11  3.000
 IJ6  H5   CAD  CAE  110.15  3.000
 IJ6  CAF  CAD  CAE  110.55  3.000
 IJ6  H8   CAF  H7   105.94  3.000
 IJ6  H8   CAF  CAI  110.14  3.000
 IJ6  H7   CAF  CAI  109.99  3.000
 IJ6  H8   CAF  CAD  108.89  3.000
 IJ6  H7   CAF  CAD  110.90  3.000
 IJ6  CAI  CAF  CAD  110.87  3.000
 IJ6  H10  CAI  H9   106.03  3.000
 IJ6  H10  CAI  CAM  109.44  3.000
 IJ6  H9   CAI  CAM  108.74  3.000
 IJ6  H10  CAI  CAF  109.29  3.000
 IJ6  H9   CAI  CAF  110.10  3.000
 IJ6  CAM  CAI  CAF  113.01  3.000
 IJ6  H11  CAM  CAK  107.45  3.000
 IJ6  H11  CAM  CAI  108.71  3.000
 IJ6  CAK  CAM  CAI  109.46  3.000
 IJ6  H11  CAM  CAH  108.16  3.000
 IJ6  CAI  CAM  CAH  109.54  3.000
 IJ6  CAK  CAM  CAH  113.40  3.000
 IJ6  H13  CAK  H12  106.06  3.000
 IJ6  H13  CAK  NAL  112.52  3.000
 IJ6  H12  CAK  NAL  107.60  3.000
 IJ6  H13  CAK  CAM  108.70  3.000
 IJ6  H12  CAK  CAM  108.71  3.000
 IJ6  NAL  CAK  CAM  112.96  3.000
 IJ6  H14  NAL  CAG  108.67  3.000
 IJ6  H14  NAL  CAK  109.33  3.000
 IJ6  CAG  NAL  CAK  112.13  3.000
 IJ6  H17  CAG  H16  107.02  3.000
 IJ6  H17  CAG  CAJ  110.07  3.000
 IJ6  H16  CAG  CAJ  109.27  3.000
 IJ6  H17  CAG  NAL  113.24  3.000
 IJ6  H16  CAG  NAL  108.13  3.000
 IJ6  CAJ  CAG  NAL  109.02  3.000
 IJ6  H19  CAJ  H18  108.15  3.000
 IJ6  H19  CAJ  SAN  105.16  3.000
 IJ6  H18  CAJ  SAN  106.90  3.000
 IJ6  H19  CAJ  CAG  110.74  3.000
 IJ6  H18  CAJ  CAG  112.26  3.000
 IJ6  SAN  CAJ  CAG  113.24  3.000
 IJ6  OAA  SAN  OAB  119.52  3.000
 IJ6  OAB  SAN  OAC  109.58  3.000
 IJ6  OAA  SAN  OAC  104.01  3.000
 IJ6  OAC  SAN  CAJ  103.74  3.000
 IJ6  OAB  SAN  CAJ  109.22  3.000
 IJ6  OAA  SAN  CAJ  109.55  3.000
 IJ6  H15  OAC  SAN  112.51  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
 IJ6  Var_01  CAF  CAD  CAE  CAH    30.94  30.0  1
 IJ6  Var_02  CAI  CAF  CAD  CAE   -63.84  30.0  1
 IJ6  Var_03  CAM  CAH  CAE  CAD    31.45  30.0  1
 IJ6  Var_04  CAM  CAI  CAF  CAD    30.32  30.0  1
 IJ6  Var_05  CAG  NAL  CAK  CAM  -177.99  30.0  1
 IJ6  Var_06  CAJ  CAG  NAL  CAK   173.75  30.0  1
 IJ6  Var_07  SAN  CAJ  CAG  NAL  -174.52  30.0  1
 IJ6  Var_08  OAA  SAN  CAJ  CAG    49.60  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IJ6  chir_01  CAM  CAK  CAI  CAH  negativ

