# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 08:32:08 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1CCN(CC1)CC[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
 EPE  EPE  '2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid'  ligand  32  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EPE
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
 EPE  N1    N  NT     0  -0.421  61.6421  47.1725  51.6449
 EPE  C2    C  CH2    0  -0.290  63.0382  46.9845  51.9866
 EPE  C3    C  CH2    0  -0.287  63.9339  47.4030  50.8349
 EPE  N4    N  NT     0  -0.414  63.6174  46.6681  49.6250
 EPE  C5    C  CH2    0  -0.281  62.2119  46.8278  49.3032
 EPE  C6    C  CH2    0  -0.287  61.3314  46.3983  50.4597
 EPE  C7    C  CH2    0  -0.291  64.4432  47.0681  48.5009
 EPE  C8    C  CH2    0  -0.175  65.9028  46.6777  48.6068
 EPE  O8    O  OH1    0  -0.665  66.0147  45.2741  48.6650
 EPE  C9    C  CH2    0  -0.259  60.7395  46.8683  52.7385
 EPE  C10   C  CH2    0  -0.648  60.8165  47.9050  53.8498
 EPE  S     S  S      0   1.394  59.4365  47.7853  55.0055
 EPE  O1S   O  OS     0  -0.760  59.6843  48.8320  56.0164
 EPE  O2S   O  OS     0  -0.766  59.4987  46.4154  55.5545
 EPE  O3S   O  OS    -1  -0.765  58.2201  48.0339  54.2051
 EPE  H21   H  HCH2   0   0.240  63.2954  47.5931  52.8555
 EPE  H22   H  HCH2   0   0.190  63.2479  45.9339  52.2544
 EPE  H31   H  HCH2   0   0.187  63.8337  48.4922  50.6813
 EPE  H32   H  HCH2   0   0.238  64.9697  47.2165  51.1249
 EPE  H51   H  HCH2   0   0.186  61.9710  47.8732  49.0412
 EPE  H52   H  HCH2   0   0.234  61.9748  46.2165  48.4290
 EPE  H61   H  HCH2   0   0.189  61.4564  45.3148  50.6307
 EPE  H62   H  HCH2   0   0.235  60.2862  46.5620  50.1864
 EPE  H71   H  HCH2   0   0.232  64.0304  46.6094  47.5974
 EPE  H72   H  HCH2   0   0.193  64.4038  48.1594  48.3374
 EPE  H81   H  HCH2   0   0.203  66.4103  47.0903  47.7250
 EPE  H82   H  HCH2   0   0.197  66.3681  47.1562  49.4779
 EPE  HO8   H  HOH1   0   0.450  66.9493  45.0510  48.6835
 EPE  H91   H  HCH2   0   0.232  59.7252  46.8689  52.3327
 EPE  H92   H  HCH2   0   0.200  60.9173  45.8629  53.1512
 EPE  H101  H  HCH2   0   0.260  61.7294  47.8088  54.4406
 EPE  H102  H  HCH2   0   0.255  60.7964  48.9100  53.4235

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
 EPE  N1   C2    single  1.449  0.020  1.449
 EPE  N1   C6    single  1.449  0.020  1.449
 EPE  N1   C9    single  1.450  0.020  1.450
 EPE  C2   C3    single  1.518  0.020  1.518
 EPE  C2   H21   single  0.970  0.020  1.090
 EPE  C2   H22   single  0.970  0.020  1.090
 EPE  C3   N4    single  1.451  0.020  1.451
 EPE  C3   H31   single  0.970  0.020  1.090
 EPE  C3   H32   single  0.970  0.020  1.090
 EPE  N4   C5    single  1.451  0.020  1.451
 EPE  N4   C7    single  1.451  0.020  1.451
 EPE  C5   C6    single  1.516  0.020  1.516
 EPE  C5   H51   single  0.970  0.020  1.090
 EPE  C5   H52   single  0.970  0.020  1.090
 EPE  C6   H61   single  0.970  0.020  1.090
 EPE  C6   H62   single  0.970  0.020  1.090
 EPE  C7   C8    single  1.515  0.020  1.515
 EPE  C7   H71   single  0.970  0.020  1.090
 EPE  C7   H72   single  0.970  0.020  1.090
 EPE  C8   O8    single  1.409  0.020  1.409
 EPE  C8   H81   single  0.970  0.020  1.090
 EPE  C8   H82   single  0.970  0.020  1.090
 EPE  O8   HO8   single  0.850  0.020  0.980
 EPE  C9   C10   single  1.522  0.020  1.522
 EPE  C9   H91   single  0.970  0.020  1.090
 EPE  C9   H92   single  0.970  0.020  1.090
 EPE  C10  S     single  1.804  0.020  1.804
 EPE  C10  H101  single  0.970  0.020  1.090
 EPE  C10  H102  single  0.970  0.020  1.090
 EPE  S    O1S   deloc   1.476  0.020  1.476
 EPE  S    O2S   deloc   1.477  0.020  1.477
 EPE  S    O3S   deloc   1.477  0.020  1.477

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
 EPE  C9    N1   C6    111.79  3.000
 EPE  C9    N1   C2    113.24  3.000
 EPE  C6    N1   C2    109.27  3.000
 EPE  H22   C2   H21   107.01  3.000
 EPE  H22   C2   C3    109.53  3.000
 EPE  H21   C2   C3    108.13  3.000
 EPE  H22   C2   N1    111.31  3.000
 EPE  H21   C2   N1    110.01  3.000
 EPE  C3    C2   N1    110.72  3.000
 EPE  H32   C3   H31   106.95  3.000
 EPE  H32   C3   N4    110.00  3.000
 EPE  H31   C3   N4    111.33  3.000
 EPE  H32   C3   C2    108.14  3.000
 EPE  H31   C3   C2    108.90  3.000
 EPE  N4    C3   C2    111.37  3.000
 EPE  C7    N4   C5    110.44  3.000
 EPE  C7    N4   C3    112.48  3.000
 EPE  C5    N4   C3    109.92  3.000
 EPE  H52   C5   H51   107.01  3.000
 EPE  H52   C5   C6    109.02  3.000
 EPE  H51   C5   C6    108.82  3.000
 EPE  H52   C5   N4    109.03  3.000
 EPE  H51   C5   N4    111.60  3.000
 EPE  C6    C5   N4    111.24  3.000
 EPE  H62   C6   H61   107.10  3.000
 EPE  H62   C6   C5    108.80  3.000
 EPE  H61   C6   C5    109.30  3.000
 EPE  H62   C6   N1    109.24  3.000
 EPE  H61   C6   N1    111.92  3.000
 EPE  C5    C6   N1    110.37  3.000
 EPE  H72   C7   H71   106.18  3.000
 EPE  H72   C7   C8    107.42  3.000
 EPE  H71   C7   C8    108.25  3.000
 EPE  H72   C7   N4    111.52  3.000
 EPE  H71   C7   N4    108.03  3.000
 EPE  C8    C7   N4    115.04  3.000
 EPE  H82   C8   H81   106.12  3.000
 EPE  H82   C8   O8    111.58  3.000
 EPE  H81   C8   O8    111.76  3.000
 EPE  H82   C8   C7    110.60  3.000
 EPE  H81   C8   C7    107.00  3.000
 EPE  O8    C8   C7    109.64  3.000
 EPE  HO8   O8   C8    108.01  3.000
 EPE  H92   C9   H91   106.83  3.000
 EPE  H92   C9   C10   109.88  3.000
 EPE  H91   C9   C10   108.54  3.000
 EPE  H92   C9   N1    111.93  3.000
 EPE  H91   C9   N1    107.32  3.000
 EPE  C10   C9   N1    112.11  3.000
 EPE  H102  C10  H101  107.92  3.000
 EPE  H102  C10  S     107.29  3.000
 EPE  H101  C10  S     106.69  3.000
 EPE  H102  C10  C9    109.93  3.000
 EPE  H101  C10  C9    112.18  3.000
 EPE  S     C10  C9    112.58  3.000
 EPE  O3S   S    O2S   113.09  3.000
 EPE  O3S   S    O1S   112.95  3.000
 EPE  O2S   S    O1S   113.33  3.000
 EPE  O3S   S    C10   105.76  3.000
 EPE  O2S   S    C10   105.51  3.000
 EPE  O1S   S    C10   105.27  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
 EPE  Var_01  N4   C3   C2   N1  -57.34  30.0  1
 EPE  Var_02  N4   C5   C6   N1   58.50  30.0  1
 EPE  Var_03  C5   C6   N1   C2  -58.85  30.0  1
 EPE  Var_04  C6   N1   C2   C3   58.34  30.0  1
 EPE  Var_05  C6   C5   N4   C3  -56.03  30.0  1
 EPE  Var_06  C10  C9   N1   C2   70.72  30.0  3
 EPE  Var_07  C8   C7   N4   C3   69.01  30.0  3
 EPE  Var_08  S    C10  C9   N1  165.61  30.0  3
 EPE  Var_09  O8   C8   C7   N4   61.78  30.0  3
 EPE  Var_10  O1S  S    C10  C9  178.92  30.0  3

