# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:55:45 2020
#   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  32  14  .  2021-08-11  2021-08-11  
;
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  -0.427  -3.1168   1.1009   0.3155
 IJ6  CAE  C  CH2    0  -0.428  -4.5127   1.5121  -0.1444
 IJ6  CAD  C  CH2    0  -0.429  -5.5588   0.4737   0.2440
 IJ6  CAF  C  CH2    0  -0.431  -5.1776  -0.9080  -0.2762
 IJ6  CAI  C  CH2    0  -0.417  -3.7826  -1.3125   0.1879
 IJ6  CAM  C  CH1    0  -0.245  -2.7236  -0.2829  -0.2059
 IJ6  CAK  C  CH2    0  -0.238  -1.3482  -0.7249   0.2816
 IJ6  NAL  N  NH1    0  -0.607  -0.2772   0.0947  -0.2543
 IJ6  CAG  C  CH2    0  -0.259   1.0366  -0.3470   0.1743
 IJ6  CAJ  C  CH2    0  -0.645   2.1126   0.4830  -0.5044
 IJ6  SAN  S  S      0   1.393   3.7823  -0.0372  -0.0794
 IJ6  OAC  O  OS    -1  -0.768   4.6724   0.8443  -0.8613
 IJ6  OAB  O  OS     0  -0.771   3.9122   0.1546   1.3795
 IJ6  OAA  O  OS     0  -0.771   3.8732  -1.4554  -0.4838
 IJ6  H1   H  HCH2   0   0.223  -2.3944   1.8560  -0.0072
 IJ6  H2   H  HCH2   0   0.205  -3.0853   1.0874   1.4123
 IJ6  H3   H  HCH2   0   0.225  -4.7718   2.4866   0.2765
 IJ6  H4   H  HCH2   0   0.208  -4.5131   1.6361  -1.2329
 IJ6  H5   H  HCH2   0   0.207  -5.6474   0.4392   1.3356
 IJ6  H6   H  HCH2   0   0.225  -6.5411   0.7646  -0.1366
 IJ6  H7   H  HCH2   0   0.224  -5.9108  -1.6516   0.0467
 IJ6  H8   H  HCH2   0   0.207  -5.2048  -0.9006  -1.3718
 IJ6  H9   H  HCH2   0   0.205  -3.7813  -1.4295   1.2785
 IJ6  H10  H  HCH2   0   0.224  -3.5182  -2.2893  -0.2273
 IJ6  H11  H  HCH1   0   0.207  -2.6852  -0.2382  -1.3023
 IJ6  H12  H  HCH2   0   0.181  -1.3488  -0.7543   1.3851
 IJ6  H13  H  HCH2   0   0.218  -1.1733  -1.7544  -0.0482
 IJ6  H14  H  HNH1   0   0.342  -0.4066   1.0530   0.0489
 IJ6  H16  H  HCH2   0   0.200   1.1665  -0.3053   1.2654
 IJ6  H17  H  HCH2   0   0.225   1.1557  -1.3939  -0.1149
 IJ6  H18  H  HCH2   0   0.260   2.0163   0.4105  -1.5897
 IJ6  H19  H  HCH2   0   0.258   2.0251   1.5375  -0.2306

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  deloc   1.477  0.020  1.477
 IJ6  OAB  SAN  deloc   1.477  0.020  1.477
 IJ6  SAN  OAC  deloc   1.477  0.020  1.477
 IJ6  SAN  CAJ  single  1.800  0.020  1.800
 IJ6  CAJ  CAG  single  1.519  0.020  1.519
 IJ6  CAG  NAL  single  1.451  0.020  1.451
 IJ6  NAL  CAK  single  1.451  0.020  1.451
 IJ6  CAK  CAM  single  1.525  0.020  1.525
 IJ6  CAM  CAI  single  1.529  0.020  1.529
 IJ6  CAM  CAH  single  1.530  0.020  1.530
 IJ6  CAI  CAF  single  1.525  0.020  1.525
 IJ6  CAH  CAE  single  1.526  0.020  1.526
 IJ6  CAE  CAD  single  1.524  0.020  1.524
 IJ6  CAF  CAD  single  1.525  0.020  1.525
 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

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   106.52  3.000
 IJ6  H2   CAH  CAM  108.79  3.000
 IJ6  H1   CAH  CAM  110.74  3.000
 IJ6  H2   CAH  CAE  109.31  3.000
 IJ6  H1   CAH  CAE  109.23  3.000
 IJ6  CAM  CAH  CAE  112.09  3.000
 IJ6  H4   CAE  H3   106.36  3.000
 IJ6  H4   CAE  CAD  109.27  3.000
 IJ6  H3   CAE  CAD  110.28  3.000
 IJ6  H4   CAE  CAH  109.29  3.000
 IJ6  H3   CAE  CAH  109.95  3.000
 IJ6  CAD  CAE  CAH  111.56  3.000
 IJ6  H6   CAD  H5   106.41  3.000
 IJ6  H6   CAD  CAF  110.31  3.000
 IJ6  H5   CAD  CAF  109.36  3.000
 IJ6  H6   CAD  CAE  110.29  3.000
 IJ6  H5   CAD  CAE  109.32  3.000
 IJ6  CAF  CAD  CAE  111.03  3.000
 IJ6  H8   CAF  H7   106.46  3.000
 IJ6  H8   CAF  CAI  109.19  3.000
 IJ6  H7   CAF  CAI  110.07  3.000
 IJ6  H8   CAF  CAD  109.19  3.000
 IJ6  H7   CAF  CAD  110.37  3.000
 IJ6  CAI  CAF  CAD  111.42  3.000
 IJ6  H10  CAI  H9   106.37  3.000
 IJ6  H10  CAI  CAM  109.65  3.000
 IJ6  H9   CAI  CAM  109.10  3.000
 IJ6  H10  CAI  CAF  110.03  3.000
 IJ6  H9   CAI  CAF  109.39  3.000
 IJ6  CAM  CAI  CAF  112.13  3.000
 IJ6  H11  CAM  CAK  107.43  3.000
 IJ6  H11  CAM  CAI  107.99  3.000
 IJ6  CAK  CAM  CAI  110.32  3.000
 IJ6  H11  CAM  CAH  108.20  3.000
 IJ6  CAI  CAM  CAH  110.08  3.000
 IJ6  CAK  CAM  CAH  112.65  3.000
 IJ6  H13  CAK  H12  106.03  3.000
 IJ6  H13  CAK  NAL  107.57  3.000
 IJ6  H12  CAK  NAL  112.62  3.000
 IJ6  H13  CAK  CAM  108.68  3.000
 IJ6  H12  CAK  CAM  109.08  3.000
 IJ6  NAL  CAK  CAM  112.58  3.000
 IJ6  H14  NAL  CAG  108.37  3.000
 IJ6  H14  NAL  CAK  109.23  3.000
 IJ6  CAG  NAL  CAK  112.79  3.000
 IJ6  H17  CAG  H16  106.62  3.000
 IJ6  H17  CAG  CAJ  109.15  3.000
 IJ6  H16  CAG  CAJ  109.81  3.000
 IJ6  H17  CAG  NAL  108.20  3.000
 IJ6  H16  CAG  NAL  112.86  3.000
 IJ6  CAJ  CAG  NAL  110.07  3.000
 IJ6  H19  CAJ  H18  107.82  3.000
 IJ6  H19  CAJ  SAN  107.10  3.000
 IJ6  H18  CAJ  SAN  107.30  3.000
 IJ6  H19  CAJ  CAG  111.01  3.000
 IJ6  H18  CAJ  CAG  110.20  3.000
 IJ6  SAN  CAJ  CAG  113.19  3.000
 IJ6  OAA  SAN  OAB  112.92  3.000
 IJ6  OAB  SAN  OAC  113.11  3.000
 IJ6  OAA  SAN  OAC  113.02  3.000
 IJ6  OAC  SAN  CAJ  105.17  3.000
 IJ6  OAB  SAN  CAJ  106.10  3.000
 IJ6  OAA  SAN  CAJ  105.66  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   -54.69  30.0  1
 IJ6  Var_02  CAI  CAF  CAD  CAE    54.82  30.0  1
 IJ6  Var_03  CAM  CAH  CAE  CAD    55.26  30.0  1
 IJ6  Var_04  CAM  CAI  CAF  CAD   -55.63  30.0  1
 IJ6  Var_05  CAG  NAL  CAK  CAM  -178.24  30.0  1
 IJ6  Var_06  CAJ  CAG  NAL  CAK   175.65  30.0  1
 IJ6  Var_07  SAN  CAJ  CAG  NAL  -177.80  30.0  1
 IJ6  Var_08  OAA  SAN  CAJ  CAG    58.32  30.0  3

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

