# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:30:34 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(cyclohexylamino)ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNC1CCCCC1
#
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
 NHE  NHE  '2-(cyclohexylamino)ethanesulfonic acid'  ligand  29  13  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NHE
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
 NHE  C3'   C  CH2    0  -0.434   0.8982   0.4360  -4.4889
 NHE  C2'   C  CH2    0  -0.449   1.3213  -0.1612  -3.1510
 NHE  C1'   C  CH1    0  -0.028   0.3109   0.1407  -2.0484
 NHE  C6'   C  CH2    0  -0.432  -1.0755  -0.3480  -2.4627
 NHE  N     N  NH1    0  -0.612   0.7438  -0.4901  -0.8080
 NHE  C1    C  CH2    0  -0.269   0.0961   0.0407   0.3787
 NHE  C2    C  CH2    0  -0.646   0.6079  -0.6787   1.6149
 NHE  S     S  S      0   1.393  -0.1189  -0.0565   3.1399
 NHE  O1    O  OS     0  -0.771  -1.5794  -0.2129   2.9809
 NHE  O2    O  OS     0  -0.771   0.3018   1.3560   3.2400
 NHE  O3    O  OS    -1  -0.768   0.4401  -0.9036   4.2124
 NHE  C5'   C  CH2    0  -0.434  -1.5101   0.2546  -3.7954
 NHE  C4'   C  CH2    0  -0.429  -0.4938  -0.0360  -4.8938
 NHE  H3'1  H  HCH2   0   0.210   0.9034   1.5289  -4.4153
 NHE  H3'2  H  HCH2   0   0.228   1.6280   0.1755  -5.2592
 NHE  H2'1  H  HCH2   0   0.227   2.3055   0.2222  -2.8639
 NHE  H2'2  H  HCH2   0   0.212   1.4236  -1.2481  -3.2464
 NHE  HC'1  H  HCH1   0   0.180   0.2597   1.2392  -1.9323
 NHE  H6'1  H  HCH2   0   0.206  -1.0479  -1.4404  -2.5446
 NHE  H6'2  H  HCH2   0   0.230  -1.8133  -0.1100  -1.6922
 NHE  HN    H  HNH1   0   0.339   1.7426  -0.3418  -0.7105
 NHE  HC11  H  HCH2   0   0.230  -0.9807  -0.1173   0.2993
 NHE  HC12  H  HCH2   0   0.200   0.2485   1.1244   0.4884
 NHE  HC21  H  HCH2   0   0.257   1.6916  -0.5685   1.7095
 NHE  HC22  H  HCH2   0   0.261   0.3847  -1.7456   1.5540
 NHE  H5'1  H  HCH2   0   0.210  -1.6265   1.3385  -3.6866
 NHE  H5'2  H  HCH2   0   0.228  -2.4930  -0.1322  -4.0744
 NHE  H4'1  H  HCH2   0   0.226  -0.7988   0.4402  -5.8289
 NHE  H4'2  H  HCH2   0   0.208  -0.4688  -1.1140  -5.0865

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
 NHE  C3'  C2'   single  1.525  0.020  1.525
 NHE  C3'  C4'   single  1.525  0.020  1.525
 NHE  C3'  H3'1  single  0.970  0.020  1.090
 NHE  C3'  H3'2  single  0.970  0.020  1.090
 NHE  C2'  C1'   single  1.526  0.020  1.526
 NHE  C2'  H2'1  single  0.970  0.020  1.090
 NHE  C2'  H2'2  single  0.970  0.020  1.090
 NHE  C1'  C6'   single  1.527  0.020  1.527
 NHE  C1'  N     single  1.457  0.020  1.457
 NHE  C1'  HC'1  single  0.970  0.020  1.090
 NHE  C6'  C5'   single  1.526  0.020  1.526
 NHE  C6'  H6'1  single  0.970  0.020  1.090
 NHE  C6'  H6'2  single  0.970  0.020  1.090
 NHE  N    C1    single  1.452  0.020  1.452
 NHE  N    HN    single  0.890  0.020  1.040
 NHE  C1   C2    single  1.519  0.020  1.519
 NHE  C1   HC11  single  0.970  0.020  1.090
 NHE  C1   HC12  single  0.970  0.020  1.090
 NHE  C2   S     single  1.800  0.020  1.800
 NHE  C2   HC21  single  0.970  0.020  1.090
 NHE  C2   HC22  single  0.970  0.020  1.090
 NHE  S    O1    deloc   1.477  0.020  1.477
 NHE  S    O2    deloc   1.477  0.020  1.477
 NHE  S    O3    deloc   1.477  0.020  1.477
 NHE  C5'  C4'   single  1.524  0.020  1.524
 NHE  C5'  H5'1  single  0.970  0.020  1.090
 NHE  C5'  H5'2  single  0.970  0.020  1.090
 NHE  C4'  H4'1  single  0.970  0.020  1.090
 NHE  C4'  H4'2  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
 NHE  H3'2  C3'  H3'1  106.39  3.000
 NHE  H3'2  C3'  C4'   110.42  3.000
 NHE  H3'1  C3'  C4'   109.33  3.000
 NHE  H3'2  C3'  C2'   109.87  3.000
 NHE  H3'1  C3'  C2'   109.29  3.000
 NHE  C4'   C3'  C2'   111.41  3.000
 NHE  H2'2  C2'  H2'1  106.64  3.000
 NHE  H2'2  C2'  C1'   108.72  3.000
 NHE  H2'1  C2'  C1'   109.67  3.000
 NHE  H2'2  C2'  C3'   109.74  3.000
 NHE  H2'1  C2'  C3'   110.02  3.000
 NHE  C1'   C2'  C3'   111.89  3.000
 NHE  HC'1  C1'  N     110.75  3.000
 NHE  HC'1  C1'  C6'   107.72  3.000
 NHE  N     C1'  C6'   111.23  3.000
 NHE  HC'1  C1'  C2'   107.65  3.000
 NHE  N     C1'  C2'   109.43  3.000
 NHE  C6'   C1'  C2'   109.99  3.000
 NHE  H6'2  C6'  H6'1  106.67  3.000
 NHE  H6'2  C6'  C5'   109.72  3.000
 NHE  H6'1  C6'  C5'   109.62  3.000
 NHE  H6'2  C6'  C1'   110.60  3.000
 NHE  H6'1  C6'  C1'   108.44  3.000
 NHE  C5'   C6'  C1'   111.66  3.000
 NHE  HN    N    C1    107.89  3.000
 NHE  HN    N    C1'   108.12  3.000
 NHE  C1    N    C1'   113.88  3.000
 NHE  HC12  C1   HC11  106.66  3.000
 NHE  HC12  C1   C2    109.80  3.000
 NHE  HC11  C1   C2    108.85  3.000
 NHE  HC12  C1   N     112.32  3.000
 NHE  HC11  C1   N     109.13  3.000
 NHE  C2    C1   N     109.97  3.000
 NHE  HC22  C2   HC21  107.82  3.000
 NHE  HC22  C2   S     107.61  3.000
 NHE  HC21  C2   S     106.98  3.000
 NHE  HC22  C2   C1    110.39  3.000
 NHE  HC21  C2   C1    110.89  3.000
 NHE  S     C2   C1    112.93  3.000
 NHE  O3    S    O2    113.05  3.000
 NHE  O3    S    O1    113.06  3.000
 NHE  O2    S    O1    112.96  3.000
 NHE  O3    S    C2    105.32  3.000
 NHE  O2    S    C2    105.84  3.000
 NHE  O1    S    C2    105.75  3.000
 NHE  H5'2  C5'  H5'1  106.27  3.000
 NHE  H5'2  C5'  C4'   110.38  3.000
 NHE  H5'1  C5'  C4'   109.33  3.000
 NHE  H5'2  C5'  C6'   109.84  3.000
 NHE  H5'1  C5'  C6'   109.53  3.000
 NHE  C4'   C5'  C6'   111.35  3.000
 NHE  H4'2  C4'  H4'1  106.54  3.000
 NHE  H4'2  C4'  C5'   109.25  3.000
 NHE  H4'1  C4'  C5'   110.33  3.000
 NHE  H4'2  C4'  C3'   109.30  3.000
 NHE  H4'1  C4'  C3'   110.31  3.000
 NHE  C5'   C4'  C3'   111.00  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
 NHE  Var_01  C6'  C5'  C4'  C3'  -54.88  30.0  1
 NHE  Var_02  C5'  C4'  C3'  C2'   54.61  30.0  1
 NHE  Var_03  C4'  C3'  C2'  C1'  -55.64  30.0  1
 NHE  Var_04  C2   C1   N    C1'  179.87  30.0  3
 NHE  Var_05  S    C2   C1   N    178.75  30.0  3
 NHE  Var_06  O1   S    C2   C1    57.50  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
 NHE  chir_01  C1'  C2'  C6'  N  negativ

