# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:29:40 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1CCN(CCC[S](O)(=O)=O)CC1
#
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
 EP1  EP1  '3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid'  ligand  35  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EP1
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
 EP1  O2S   O  OS     0  -0.773  -0.3974  -1.6416  -4.3092
 EP1  S     S  S      0   1.402   0.0466  -0.2332  -4.3526
 EP1  O3S   O  OS     0  -0.773   1.5017  -0.0811  -4.1454
 EP1  O1S   O  OS    -1  -0.770  -0.4458   0.4897  -5.5433
 EP1  C11   C  CH2    0  -0.631  -0.7399   0.5758  -2.9493
 EP1  C10   C  CH2    0  -0.452  -0.3387  -0.0226  -1.6117
 EP1  C9    C  CH2    0  -0.249  -1.0648   0.6714  -0.4654
 EP1  N1    N  NT     0  -0.424  -0.8428   0.0353   0.8187
 EP1  C2    C  CH2    0  -0.291   0.5071   0.2206   1.3152
 EP1  C3    C  CH2    0  -0.288   0.7101  -0.5169   2.6260
 EP1  N4    N  NT     0  -0.413  -0.2448  -0.0744   3.6236
 EP1  C5    C  CH2    0  -0.284  -1.5945  -0.2428   3.1200
 EP1  C6    C  CH2    0  -0.287  -1.7868   0.5030   1.8150
 EP1  C7    C  CH2    0  -0.289  -0.0905  -0.7516   4.8956
 EP1  C8    C  CH2    0  -0.181   1.2184  -0.4792   5.6069
 EP1  O8    O  OH1    0  -0.670   1.3604   0.9057   5.8265
 EP1  H111  H  HCH2   0   0.257  -1.8194   0.5002  -3.1023
 EP1  H112  H  HCH2   0   0.258  -0.4746   1.6345  -3.0017
 EP1  H101  H  HCH2   0   0.236   0.7433   0.0608  -1.4932
 EP1  H102  H  HCH2   0   0.230  -0.5844  -1.0865  -1.5910
 EP1  H91   H  HCH2   0   0.227  -2.1400   0.6392  -0.6666
 EP1  H92   H  HCH2   0   0.189  -0.7881   1.7404  -0.4418
 EP1  H21   H  HCH2   0   0.240   1.2260  -0.1618   0.5893
 EP1  H22   H  HCH2   0   0.188   0.7342   1.2915   1.4638
 EP1  H31   H  HCH2   0   0.238   1.7263  -0.3182   2.9702
 EP1  H32   H  HCH2   0   0.187   0.6330  -1.6041   2.4465
 EP1  H51   H  HCH2   0   0.186  -1.8384  -1.3084   2.9611
 EP1  H52   H  HCH2   0   0.234  -2.3015   0.1408   3.8599
 EP1  H61   H  HCH2   0   0.235  -2.8038   0.3297   1.4552
 EP1  H62   H  HCH2   0   0.188  -1.6844   1.5873   1.9974
 EP1  H71   H  HCH2   0   0.192  -0.1842  -1.8469   4.7898
 EP1  H72   H  HCH2   0   0.231  -0.9127  -0.4362   5.5453
 EP1  H81   H  HCH2   0   0.197   2.0611  -0.8844   5.0323
 EP1  H82   H  HCH2   0   0.208   1.1935  -1.0418   6.5493
 EP1  HO8   H  HOH1   0   0.452   2.1676   1.0429   6.3296

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
 EP1  O2S  S     deloc   1.477  0.020  1.477
 EP1  S    O3S   deloc   1.478  0.020  1.478
 EP1  S    O1S   deloc   1.477  0.020  1.477
 EP1  S    C11   single  1.801  0.020  1.801
 EP1  C11  C10   single  1.519  0.020  1.519
 EP1  C11  H111  single  0.970  0.020  1.090
 EP1  C11  H112  single  0.970  0.020  1.090
 EP1  C10  C9    single  1.524  0.020  1.524
 EP1  C10  H101  single  0.970  0.020  1.090
 EP1  C10  H102  single  0.970  0.020  1.090
 EP1  C9   N1    single  1.450  0.020  1.450
 EP1  C9   H91   single  0.970  0.020  1.090
 EP1  C9   H92   single  0.970  0.020  1.090
 EP1  N1   C2    single  1.450  0.020  1.450
 EP1  N1   C6    single  1.450  0.020  1.450
 EP1  C2   C3    single  1.518  0.020  1.518
 EP1  C2   H21   single  0.970  0.020  1.090
 EP1  C2   H22   single  0.970  0.020  1.090
 EP1  C3   N4    single  1.450  0.020  1.450
 EP1  C3   H31   single  0.970  0.020  1.090
 EP1  C3   H32   single  0.970  0.020  1.090
 EP1  N4   C5    single  1.450  0.020  1.450
 EP1  N4   C7    single  1.449  0.020  1.449
 EP1  C5   C6    single  1.515  0.020  1.515
 EP1  C5   H51   single  0.970  0.020  1.090
 EP1  C5   H52   single  0.970  0.020  1.090
 EP1  C6   H61   single  0.970  0.020  1.090
 EP1  C6   H62   single  0.970  0.020  1.090
 EP1  C7   C8    single  1.514  0.020  1.514
 EP1  C7   H71   single  0.970  0.020  1.090
 EP1  C7   H72   single  0.970  0.020  1.090
 EP1  C8   O8    single  1.409  0.020  1.409
 EP1  C8   H81   single  0.970  0.020  1.090
 EP1  C8   H82   single  0.970  0.020  1.090
 EP1  O8   HO8   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
 EP1  C11   S    O1S   105.23  3.000
 EP1  C11   S    O3S   105.94  3.000
 EP1  O1S   S    O3S   113.01  3.000
 EP1  C11   S    O2S   105.91  3.000
 EP1  O1S   S    O2S   112.95  3.000
 EP1  O3S   S    O2S   112.95  3.000
 EP1  H112  C11  H111  107.46  3.000
 EP1  H112  C11  C10   111.09  3.000
 EP1  H111  C11  C10   110.91  3.000
 EP1  H112  C11  S     106.97  3.000
 EP1  H111  C11  S     106.93  3.000
 EP1  C10   C11  S     113.20  3.000
 EP1  H102  C10  H101  107.18  3.000
 EP1  H102  C10  C9    108.80  3.000
 EP1  H101  C10  C9    110.84  3.000
 EP1  H102  C10  C11   109.93  3.000
 EP1  H101  C10  C11   109.10  3.000
 EP1  C9    C10  C11   110.92  3.000
 EP1  H92   C9   H91   106.17  3.000
 EP1  H92   C9   N1    111.54  3.000
 EP1  H91   C9   N1    107.47  3.000
 EP1  H92   C9   C10   109.73  3.000
 EP1  H91   C9   C10   108.45  3.000
 EP1  N1    C9   C10   113.16  3.000
 EP1  C6    N1   C2    109.24  3.000
 EP1  C6    N1   C9    111.55  3.000
 EP1  C2    N1   C9    112.93  3.000
 EP1  H22   C2   H21   107.09  3.000
 EP1  H22   C2   C3    109.11  3.000
 EP1  H21   C2   C3    108.44  3.000
 EP1  H22   C2   N1    111.18  3.000
 EP1  H21   C2   N1    109.93  3.000
 EP1  C3    C2   N1    110.98  3.000
 EP1  H32   C3   H31   107.19  3.000
 EP1  H32   C3   N4    111.48  3.000
 EP1  H31   C3   N4    109.92  3.000
 EP1  H32   C3   C2    109.18  3.000
 EP1  H31   C3   C2    107.97  3.000
 EP1  N4    C3   C2    110.97  3.000
 EP1  C7    N4   C5    110.46  3.000
 EP1  C7    N4   C3    113.02  3.000
 EP1  C5    N4   C3    109.78  3.000
 EP1  H52   C5   H51   107.04  3.000
 EP1  H52   C5   C6    109.16  3.000
 EP1  H51   C5   C6    108.84  3.000
 EP1  H52   C5   N4    109.04  3.000
 EP1  H51   C5   N4    111.55  3.000
 EP1  C6    C5   N4    111.10  3.000
 EP1  H62   C6   H61   107.24  3.000
 EP1  H62   C6   C5    109.22  3.000
 EP1  H61   C6   C5    108.89  3.000
 EP1  H62   C6   N1    111.70  3.000
 EP1  H61   C6   N1    109.18  3.000
 EP1  C5    C6   N1    110.51  3.000
 EP1  H72   C7   H71   106.19  3.000
 EP1  H72   C7   C8    108.58  3.000
 EP1  H71   C7   C8    107.26  3.000
 EP1  H72   C7   N4    107.84  3.000
 EP1  H71   C7   N4    111.74  3.000
 EP1  C8    C7   N4    114.85  3.000
 EP1  H82   C8   H81   106.12  3.000
 EP1  H82   C8   O8    111.85  3.000
 EP1  H81   C8   O8    111.54  3.000
 EP1  H82   C8   C7    106.94  3.000
 EP1  H81   C8   C7    110.56  3.000
 EP1  O8    C8   C7    109.70  3.000
 EP1  HO8   O8   C8    107.85  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
 EP1  Var_01  N4   C3   C2   N1    -57.65  30.0  1
 EP1  Var_02  N4   C5   C6   N1     58.55  30.0  1
 EP1  Var_03  C5   C6   N1   C2    -58.23  30.0  1
 EP1  Var_04  C6   N1   C2   C3     57.96  30.0  1
 EP1  Var_05  C6   C5   N4   C3    -56.81  30.0  1
 EP1  Var_06  C2   N1   C9   C10    70.62  30.0  3
 EP1  Var_07  C8   C7   N4   C3     64.81  30.0  3
 EP1  Var_08  N1   C9   C10  C11   173.00  30.0  3
 EP1  Var_09  O8   C8   C7   N4     57.95  30.0  3
 EP1  Var_10  C10  C11  S    O2S    60.90  30.0  3
 EP1  Var_11  C9   C10  C11  S    -178.29  30.0  3

