# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:27:49 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O
#
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
 KH2  KH2  3-(1-methylpiperidinium-1-yl)propane-1-sulfonate  ligand  33  14  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KH2
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
 KH2  S     S  S      0   1.407   3.3665   0.0628  -0.0970
 KH2  C1    C  CH2    0  -0.635   1.8035   0.8019  -0.6079
 KH2  O1    O  OS     0  -0.762   4.4046   0.8284  -0.8129
 KH2  N2    N  NT     1  -0.395  -1.9448   0.3098   0.1561
 KH2  O2    O  OS     0  -0.766   3.4267   0.2291   1.3686
 KH2  C4    C  CH2    0  -0.485   0.6080   0.1453   0.0658
 KH2  O4    O  OS    -1  -0.767   3.2922  -1.3506  -0.5161
 KH2  C7    C  CH2    0  -0.305  -0.6544   0.8482  -0.4001
 KH2  C11   C  CH3    0  -0.567  -1.9017   0.3263   1.6420
 KH2  C12   C  CH2    0  -0.473  -3.5571  -1.6172   0.0033
 KH2  C13   C  CH2    0  -0.479  -4.4343   0.7229   0.0017
 KH2  C14   C  CH2    0  -0.440  -4.6609  -0.6969  -0.4980
 KH2  C15   C  CH2    0  -0.324  -3.0434   1.2158  -0.3420
 KH2  C16   C  CH2    0  -0.330  -2.1839  -1.0853  -0.3581
 KH2  H1    H  HCH2   0   0.270   1.8537   1.8651  -0.3632
 KH2  H1A   H  HCH2   0   0.272   1.7453   0.7132  -1.6946
 KH2  H4    H  HCH2   0   0.266   0.5878  -0.9155  -0.1866
 KH2  H4A   H  HCH2   0   0.264   0.7258   0.2297   1.1463
 KH2  H7    H  HCH2   0   0.302  -0.7452   0.7924  -1.4852
 KH2  H7A   H  HCH2   0   0.299  -0.6200   1.9034  -0.1239
 KH2  H11   H  HCH3   0   0.297  -1.6232   1.3221   1.9780
 KH2  H11A  H  HCH3   0   0.300  -2.8722   0.0695   2.0511
 KH2  H11B  H  HCH3   0   0.296  -1.1751  -0.3979   1.9965
 KH2  H12   H  HCH2   0   0.254  -3.6414  -1.7718   1.0815
 KH2  H12A  H  HCH2   0   0.278  -3.6407  -2.6051  -0.4521
 KH2  H13   H  HCH2   0   0.279  -5.1340   1.4156  -0.4683
 KH2  H13A  H  HCH2   0   0.252  -4.6195   0.7927   1.0756
 KH2  H14   H  HCH2   0   0.235  -4.6709  -0.7028  -1.5918
 KH2  H14A  H  HCH2   0   0.256  -5.6347  -1.0616  -0.1700
 KH2  H15   H  HCH2   0   0.304  -2.8517   2.2043   0.0743
 KH2  H15A  H  HCH2   0   0.297  -2.9205   1.2732  -1.4245
 KH2  H16   H  HCH2   0   0.296  -2.0680  -1.0340  -1.4420
 KH2  H16A  H  HCH2   0   0.303  -1.3975  -1.7229   0.0401

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
 KH2  S    C1    single  1.803  0.020  1.803
 KH2  S    O1    double  1.475  0.020  1.475
 KH2  S    O2    double  1.476  0.020  1.476
 KH2  S    O4    single  1.476  0.020  1.476
 KH2  C1   C4    single  1.521  0.020  1.521
 KH2  N2   C7    single  1.505  0.020  1.505
 KH2  N2   C11   single  1.487  0.020  1.487
 KH2  N2   C15   single  1.509  0.020  1.509
 KH2  N2   C16   single  1.506  0.020  1.506
 KH2  C4   C7    single  1.518  0.020  1.518
 KH2  C12  C14   single  1.522  0.020  1.522
 KH2  C12  C16   single  1.516  0.020  1.516
 KH2  C13  C14   single  1.522  0.020  1.522
 KH2  C13  C15   single  1.515  0.020  1.515
 KH2  C1   H1    single  0.970  0.020  1.090
 KH2  C1   H1A   single  0.970  0.020  1.090
 KH2  C4   H4    single  0.970  0.020  1.090
 KH2  C4   H4A   single  0.970  0.020  1.090
 KH2  C7   H7    single  0.970  0.020  1.090
 KH2  C7   H7A   single  0.970  0.020  1.090
 KH2  C11  H11   single  0.970  0.020  1.090
 KH2  C11  H11A  single  0.970  0.020  1.090
 KH2  C11  H11B  single  0.970  0.020  1.090
 KH2  C12  H12   single  0.970  0.020  1.090
 KH2  C12  H12A  single  0.970  0.020  1.090
 KH2  C13  H13   single  0.970  0.020  1.090
 KH2  C13  H13A  single  0.970  0.020  1.090
 KH2  C14  H14   single  0.970  0.020  1.090
 KH2  C14  H14A  single  0.970  0.020  1.090
 KH2  C15  H15   single  0.970  0.020  1.090
 KH2  C15  H15A  single  0.970  0.020  1.090
 KH2  C16  H16   single  0.970  0.020  1.090
 KH2  C16  H16A  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
 KH2  O4    S    O2    113.06  3.000
 KH2  O4    S    O1    113.24  3.000
 KH2  O2    S    O1    113.24  3.000
 KH2  O4    S    C1    105.57  3.000
 KH2  O2    S    C1    105.70  3.000
 KH2  O1    S    C1    105.06  3.000
 KH2  H1A   C1   H1    107.73  3.000
 KH2  H1A   C1   C4    111.33  3.000
 KH2  H1    C1   C4    110.92  3.000
 KH2  H1A   C1   S     107.16  3.000
 KH2  H1    C1   S     107.20  3.000
 KH2  C4    C1   S     112.26  3.000
 KH2  C16   N2   C15   109.15  3.000
 KH2  C16   N2   C11   110.86  3.000
 KH2  C15   N2   C11   110.15  3.000
 KH2  C16   N2   C7    109.96  3.000
 KH2  C15   N2   C7    106.72  3.000
 KH2  C11   N2   C7    109.91  3.000
 KH2  H4A   C4   H4    107.86  3.000
 KH2  H4A   C4   C7    110.99  3.000
 KH2  H4    C4   C7    111.34  3.000
 KH2  H4A   C4   C1    108.70  3.000
 KH2  H4    C4   C1    109.39  3.000
 KH2  C7    C4   C1    108.53  3.000
 KH2  H7A   C7   H7    107.70  3.000
 KH2  H7A   C7   C4    110.10  3.000
 KH2  H7    C7   C4    110.55  3.000
 KH2  H7A   C7   N2    106.23  3.000
 KH2  H7    C7   N2    106.15  3.000
 KH2  C4    C7   N2    115.72  3.000
 KH2  H11B  C11  H11A  108.55  3.000
 KH2  H11B  C11  H11   109.79  3.000
 KH2  H11A  C11  H11   109.25  3.000
 KH2  H11B  C11  N2    109.78  3.000
 KH2  H11A  C11  N2    110.40  3.000
 KH2  H11   C11  N2    109.05  3.000
 KH2  H12A  C12  H12   106.14  3.000
 KH2  H12A  C12  C16   106.71  3.000
 KH2  H12   C12  C16   110.78  3.000
 KH2  H12A  C12  C14   110.76  3.000
 KH2  H12   C12  C14   110.77  3.000
 KH2  C16   C12  C14   111.48  3.000
 KH2  H13A  C13  H13   105.92  3.000
 KH2  H13A  C13  C15   110.98  3.000
 KH2  H13   C13  C15   106.53  3.000
 KH2  H13A  C13  C14   110.93  3.000
 KH2  H13   C13  C14   110.81  3.000
 KH2  C15   C13  C14   111.45  3.000
 KH2  H14A  C14  H14   106.91  3.000
 KH2  H14A  C14  C13   110.26  3.000
 KH2  H14   C14  C13   109.56  3.000
 KH2  H14A  C14  C12   110.26  3.000
 KH2  H14   C14  C12   109.43  3.000
 KH2  C13   C14  C12   110.36  3.000
 KH2  H15A  C15  H15   108.16  3.000
 KH2  H15A  C15  C13   110.22  3.000
 KH2  H15   C15  C13   111.71  3.000
 KH2  H15A  C15  N2    106.09  3.000
 KH2  H15   C15  N2    106.89  3.000
 KH2  C13   C15  N2    113.47  3.000
 KH2  H16A  C16  H16   108.32  3.000
 KH2  H16A  C16  C12   111.21  3.000
 KH2  H16   C16  C12   110.45  3.000
 KH2  H16A  C16  N2    107.65  3.000
 KH2  H16   C16  N2    106.18  3.000
 KH2  C12   C16  N2    112.79  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
 KH2  Var_01  C14  C13  C15  N2    -55.06  30.0  1
 KH2  Var_02  C14  C12  C16  N2     56.43  30.0  1
 KH2  Var_03  C15  C13  C14  C12    53.30  30.0  1
 KH2  Var_04  C16  C12  C14  C13   -54.13  30.0  1
 KH2  Var_05  N2   C7   C4   C1    179.12  30.0  3
 KH2  Var_06  C7   C4   C1   S     178.83  30.0  3
 KH2  Var_07  C4   C1   S    O1   -178.81  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
 KH2  chir_01  N2  C11  C15  C16  positiv

