# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:57:18 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-(cyclohexylamino)propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCCNC1CCCCC1
#
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
 CXS  CXS  '3-(cyclohexylamino)propane-1-sulfonic acid'  ligand  32  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CXS
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
 CXS  S    S  S      0   1.402   0.0455   0.1111   3.8008
 CXS  O1   O  OS     0  -0.773  -1.4129  -0.0483   3.9750
 CXS  O2   O  OS     0  -0.773   0.4718   1.5255   3.7773
 CXS  O3   O  OS    -1  -0.771   0.8344  -0.7128   4.7395
 CXS  C1   C  CH2    0  -0.633   0.4248  -0.5450   2.1684
 CXS  C2   C  CH2    0  -0.451  -0.3169   0.1575   1.0446
 CXS  C3   C  CH2    0  -0.256   0.0982  -0.3915  -0.3127
 CXS  N    N  NH1    0  -0.611  -0.6090   0.2768  -1.3884
 CXS  C4   C  CH1    0  -0.028  -0.3088  -0.2430  -2.7156
 CXS  C5   C  CH2    0  -0.448  -1.3349   0.2885  -3.7132
 CXS  C6   C  CH2    0  -0.434  -1.0456  -0.1854  -5.1340
 CXS  C7   C  CH2    0  -0.429   0.3653   0.1944  -5.5686
 CXS  C8   C  CH2    0  -0.433   1.3979  -0.3283  -4.5768
 CXS  C9   C  CH2    0  -0.435   1.0995   0.1489  -3.1584
 CXS  H11  H  HCH2   0   0.257   1.5060  -0.4535   2.0374
 CXS  H12  H  HCH2   0   0.258   0.1866  -1.6109   2.1875
 CXS  H21  H  HCH2   0   0.229  -1.3947   0.0305   1.1787
 CXS  H22  H  HCH2   0   0.231  -0.1129   1.2299   1.0765
 CXS  H31  H  HCH2   0   0.219   1.1725  -0.2342  -0.4377
 CXS  H32  H  HCH2   0   0.186  -0.0530  -1.4840  -0.3293
 CXS  HN   H  HNH1   0   0.336  -1.6041   0.1676  -1.2249
 CXS  H4   H  HCH1   0   0.177  -0.3681  -1.3479  -2.7311
 CXS  H51  H  HCH2   0   0.226  -2.3393  -0.0244  -3.4112
 CXS  H52  H  HCH2   0   0.211  -1.3227   1.3836  -3.6774
 CXS  H61  H  HCH2   0   0.210  -1.1577  -1.2742  -5.1827
 CXS  H62  H  HCH2   0   0.228  -1.7834   0.2319  -5.8233
 CXS  H71  H  HCH2   0   0.225   0.5713  -0.1914  -6.5702
 CXS  H72  H  HCH2   0   0.208   0.4454   1.2852  -5.6325
 CXS  H81  H  HCH2   0   0.209   1.4010  -1.4237  -4.6010
 CXS  H82  H  HCH2   0   0.227   2.4019  -0.0127  -4.8699
 CXS  H91  H  HCH2   0   0.206   1.1860   1.2406  -3.1091
 CXS  H92  H  HCH2   0   0.230   1.8468  -0.2571  -2.4723

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
 CXS  S   O1   deloc   1.477  0.020  1.477
 CXS  S   O2   deloc   1.477  0.020  1.477
 CXS  S   O3   deloc   1.477  0.020  1.477
 CXS  S   C1   single  1.800  0.020  1.800
 CXS  C1  C2   single  1.519  0.020  1.519
 CXS  C1  H11  single  0.970  0.020  1.090
 CXS  C1  H12  single  0.970  0.020  1.090
 CXS  C2  C3   single  1.522  0.020  1.522
 CXS  C2  H21  single  0.970  0.020  1.090
 CXS  C2  H22  single  0.970  0.020  1.090
 CXS  C3  N    single  1.450  0.020  1.450
 CXS  C3  H31  single  0.970  0.020  1.090
 CXS  C3  H32  single  0.970  0.020  1.090
 CXS  N   C4   single  1.457  0.020  1.457
 CXS  N   HN   single  0.890  0.020  1.040
 CXS  C4  C5   single  1.527  0.020  1.527
 CXS  C4  C9   single  1.527  0.020  1.527
 CXS  C4  H4   single  0.970  0.020  1.090
 CXS  C5  C6   single  1.525  0.020  1.525
 CXS  C5  H51  single  0.970  0.020  1.090
 CXS  C5  H52  single  0.970  0.020  1.090
 CXS  C6  C7   single  1.524  0.020  1.524
 CXS  C6  H61  single  0.970  0.020  1.090
 CXS  C6  H62  single  0.970  0.020  1.090
 CXS  C7  C8   single  1.524  0.020  1.524
 CXS  C7  H71  single  0.970  0.020  1.090
 CXS  C7  H72  single  0.970  0.020  1.090
 CXS  C8  C9   single  1.526  0.020  1.526
 CXS  C8  H81  single  0.970  0.020  1.090
 CXS  C8  H82  single  0.970  0.020  1.090
 CXS  C9  H91  single  0.970  0.020  1.090
 CXS  C9  H92  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
 CXS  C1   S   O3   105.10  3.000
 CXS  C1   S   O2   105.89  3.000
 CXS  O3   S   O2   112.95  3.000
 CXS  C1   S   O1   106.00  3.000
 CXS  O3   S   O1   113.08  3.000
 CXS  O2   S   O1   112.96  3.000
 CXS  H12  C1  H11  107.43  3.000
 CXS  H12  C1  C2   110.97  3.000
 CXS  H11  C1  C2   110.84  3.000
 CXS  H12  C1  S    107.09  3.000
 CXS  H11  C1  S    106.66  3.000
 CXS  C2   C1  S    113.55  3.000
 CXS  H22  C2  H21  107.13  3.000
 CXS  H22  C2  C3   109.23  3.000
 CXS  H21  C2  C3   109.65  3.000
 CXS  H22  C2  C1   109.96  3.000
 CXS  H21  C2  C1   109.69  3.000
 CXS  C3   C2  C1   111.10  3.000
 CXS  H32  C3  H31  105.99  3.000
 CXS  H32  C3  N    112.23  3.000
 CXS  H31  C3  N    109.15  3.000
 CXS  H32  C3  C2   109.47  3.000
 CXS  H31  C3  C2   108.56  3.000
 CXS  N    C3  C2   111.24  3.000
 CXS  HN   N   C4   108.10  3.000
 CXS  HN   N   C3   108.00  3.000
 CXS  C4   N   C3   114.26  3.000
 CXS  H4   C4  C9   107.55  3.000
 CXS  H4   C4  C5   107.61  3.000
 CXS  C9   C4  C5   109.93  3.000
 CXS  H4   C4  N    110.98  3.000
 CXS  C9   C4  N    111.26  3.000
 CXS  C5   C4  N    109.43  3.000
 CXS  H52  C5  H51  106.66  3.000
 CXS  H52  C5  C6   109.81  3.000
 CXS  H51  C5  C6   110.02  3.000
 CXS  H52  C5  C4   108.61  3.000
 CXS  H51  C5  C4   109.69  3.000
 CXS  C6   C5  C4   111.90  3.000
 CXS  H62  C6  H61  106.41  3.000
 CXS  H62  C6  C7   110.49  3.000
 CXS  H61  C6  C7   109.25  3.000
 CXS  H62  C6  C5   109.93  3.000
 CXS  H61  C6  C5   109.31  3.000
 CXS  C7   C6  C5   111.32  3.000
 CXS  H72  C7  H71  106.51  3.000
 CXS  H72  C7  C8   109.27  3.000
 CXS  H71  C7  C8   110.34  3.000
 CXS  H72  C7  C6   109.41  3.000
 CXS  H71  C7  C6   110.35  3.000
 CXS  C8   C7  C6   110.86  3.000
 CXS  H82  C8  H81  106.28  3.000
 CXS  H82  C8  C9   109.80  3.000
 CXS  H81  C8  C9   109.49  3.000
 CXS  H82  C8  C7   110.43  3.000
 CXS  H81  C8  C7   109.30  3.000
 CXS  C9   C8  C7   111.41  3.000
 CXS  H92  C9  H91  106.73  3.000
 CXS  H92  C9  C8   109.50  3.000
 CXS  H91  C9  C8   109.75  3.000
 CXS  H92  C9  C4   110.68  3.000
 CXS  H91  C9  C4   108.37  3.000
 CXS  C8   C9  C4   111.69  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
 CXS  Var_01  C7  C6  C5  C4   -55.89  30.0  1
 CXS  Var_02  C7  C8  C9  C4    56.07  30.0  1
 CXS  Var_03  C8  C7  C6  C5    54.90  30.0  1
 CXS  Var_04  C9  C8  C7  C6   -55.08  30.0  1
 CXS  Var_05  C4  N   C3  C2  -177.18  30.0  3
 CXS  Var_06  C3  C2  C1  S    177.06  30.0  3
 CXS  Var_07  C2  C1  S   O1    58.90  30.0  3
 CXS  Var_08  N   C3  C2  C1   179.97  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
 CXS  chir_01  C4  N  C5  C9  negativ

