# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:14:42 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2,2'-piperazine-1,4-diyldiethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCN1CCN(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
 PIN  PIN  '2,2'-piperazine-1,4-diyldiethanesulfonic acid'  ligand  34  18  .  2021-08-19  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PIN
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
 PIN  C1    C  CH2    0  -0.652   0.3824   0.4523   3.6485
 PIN  C2    C  CH2    0  -0.260  -0.6729  -0.2441   2.8038
 PIN  N1    N  NT     0  -0.424  -0.6495   0.1857   1.4180
 PIN  C3    C  CH2    0  -0.286  -1.8338  -0.2721   0.7163
 PIN  C4    C  CH2    0  -0.290   0.5386  -0.2525   0.7110
 PIN  C1'   C  CH2    0  -0.652   0.3667  -0.4629  -3.6605
 PIN  N1'   N  NT     0  -0.424  -0.6555  -0.2126  -1.4236
 PIN  C3'   C  CH2    0  -0.290   0.5313   0.2405  -0.7236
 PIN  C4'   C  CH2    0  -0.286  -1.8417   0.2282  -0.7142
 PIN  S1    S  S      0   1.398   0.2169   0.0711   5.4019
 PIN  S1'   S  S      0   1.398   0.1871  -0.0821  -5.4126
 PIN  O1    O  OS     0  -0.771   0.3619  -1.3953   5.5089
 PIN  O2    O  OS     0  -0.770  -1.1245   0.5456   5.7985
 PIN  O3    O  OS    -1  -0.766   1.3118   0.8087   6.0629
 PIN  O1'   O  OS     0  -0.770  -1.1512  -0.5708  -5.8021
 PIN  O2'   O  OS     0  -0.770   0.3160   1.3856  -5.5194
 PIN  O3'   O  OS    -1  -0.766   1.2862  -0.8077  -6.0797
 PIN  H11   H  HCH2   0   0.261   0.3026   1.5358   3.5387
 PIN  H12   H  HCH2   0   0.264   1.3947   0.1584   3.3668
 PIN  H21   H  HCH2   0   0.201  -0.5558  -1.3356   2.8948
 PIN  H22   H  HCH2   0   0.236  -1.6568   0.0049   3.2077
 PIN  H31   H  HCH2   0   0.190  -1.9092  -1.3735   0.7168
 PIN  H32   H  HCH2   0   0.237  -2.7209   0.1090   1.2282
 PIN  H41   H  HCH2   0   0.240   1.4295   0.1461   1.1993
 PIN  H42   H  HCH2   0   0.191   0.6311  -1.3528   0.7190
 PIN  H1'1  H  HCH2   0   0.264   1.3765  -0.1561  -3.3837
 PIN  H1'2  H  HCH2   0   0.261   0.3019  -1.5474  -3.5515
 PIN  H2'1  H  HCH2   0   0.235  -1.6756  -0.0432  -3.2079
 PIN  H2'2  H  HCH2   0   0.201  -0.5914   1.3117  -2.8998
 PIN  H3'1  H  HCH2   0   0.240   1.4240  -0.1475  -1.2169
 PIN  H3'2  H  HCH2   0   0.191   0.6103   1.3420  -0.7326
 PIN  H4'1  H  HCH2   0   0.236  -2.7270  -0.1644  -1.2203
 PIN  H4'2  H  HCH2   0   0.190  -1.9320   1.3284  -0.7130
 PIN  C2'   C  CH2    0  -0.260  -0.6929   0.2185  -2.8089

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
 PIN  C1   C2    single  1.521  0.020  1.521
 PIN  C1   S1    single  1.802  0.020  1.802
 PIN  C1   H11   single  0.970  0.020  1.090
 PIN  C1   H12   single  0.970  0.020  1.090
 PIN  C2   N1    single  1.451  0.020  1.451
 PIN  C2   H21   single  0.970  0.020  1.090
 PIN  C2   H22   single  0.970  0.020  1.090
 PIN  N1   C3    single  1.451  0.020  1.451
 PIN  N1   C4    single  1.450  0.020  1.450
 PIN  C3   C4'   single  1.515  0.020  1.515
 PIN  C3   H31   single  0.970  0.020  1.090
 PIN  C3   H32   single  0.970  0.020  1.090
 PIN  C4   C3'   single  1.517  0.020  1.517
 PIN  C4   H41   single  0.970  0.020  1.090
 PIN  C4   H42   single  0.970  0.020  1.090
 PIN  C1'  C2'   single  1.521  0.020  1.521
 PIN  C1'  S1'   single  1.802  0.020  1.802
 PIN  C1'  H1'1  single  0.970  0.020  1.090
 PIN  C1'  H1'2  single  0.970  0.020  1.090
 PIN  C2'  N1'   single  1.451  0.020  1.451
 PIN  C2'  H2'1  single  0.970  0.020  1.090
 PIN  C2'  H2'2  single  0.970  0.020  1.090
 PIN  N1'  C3'   single  1.450  0.020  1.450
 PIN  N1'  C4'   single  1.451  0.020  1.451
 PIN  C3'  H3'1  single  0.970  0.020  1.090
 PIN  C3'  H3'2  single  0.970  0.020  1.090
 PIN  C4'  H4'1  single  0.970  0.020  1.090
 PIN  C4'  H4'2  single  0.970  0.020  1.090
 PIN  S1   O1    deloc   1.477  0.020  1.477
 PIN  S1   O2    deloc   1.477  0.020  1.477
 PIN  S1   O3    deloc   1.476  0.020  1.476
 PIN  S1'  O1'   deloc   1.477  0.020  1.477
 PIN  S1'  O2'   deloc   1.477  0.020  1.477
 PIN  S1'  O3'   deloc   1.476  0.020  1.476

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
 PIN  H12   C1   H11   108.01  3.000
 PIN  H12   C1   S1    106.23  3.000
 PIN  H11   C1   S1    107.52  3.000
 PIN  H12   C1   C2    112.15  3.000
 PIN  H11   C1   C2    110.35  3.000
 PIN  S1    C1   C2    112.33  3.000
 PIN  H22   C2   H21   106.92  3.000
 PIN  H22   C2   N1    107.47  3.000
 PIN  H21   C2   N1    111.76  3.000
 PIN  H22   C2   C1    108.38  3.000
 PIN  H21   C2   C1    109.52  3.000
 PIN  N1    C2   C1    112.56  3.000
 PIN  C4    N1   C3    109.73  3.000
 PIN  C4    N1   C2    112.91  3.000
 PIN  C3    N1   C2    110.81  3.000
 PIN  H32   C3   H31   107.00  3.000
 PIN  H32   C3   C4'   108.83  3.000
 PIN  H31   C3   C4'   109.23  3.000
 PIN  H32   C3   N1    109.03  3.000
 PIN  H31   C3   N1    111.74  3.000
 PIN  C4'   C3   N1    110.89  3.000
 PIN  H42   C4   H41   107.00  3.000
 PIN  H42   C4   C3'   109.33  3.000
 PIN  H41   C4   C3'   107.96  3.000
 PIN  H42   C4   N1    111.48  3.000
 PIN  H41   C4   N1    109.89  3.000
 PIN  C3'   C4   N1    111.03  3.000
 PIN  H1'2  C1'  H1'1  107.99  3.000
 PIN  H1'2  C1'  S1'   107.52  3.000
 PIN  H1'1  C1'  S1'   106.23  3.000
 PIN  H1'2  C1'  C2'   110.35  3.000
 PIN  H1'1  C1'  C2'   112.14  3.000
 PIN  S1'   C1'  C2'   112.36  3.000
 PIN  C4'   N1'  C3'   109.76  3.000
 PIN  C4'   N1'  C2'   110.82  3.000
 PIN  C3'   N1'  C2'   112.89  3.000
 PIN  H3'2  C3'  H3'1  107.00  3.000
 PIN  H3'2  C3'  N1'   111.48  3.000
 PIN  H3'1  C3'  N1'   109.89  3.000
 PIN  H3'2  C3'  C4    109.36  3.000
 PIN  H3'1  C3'  C4    107.94  3.000
 PIN  N1'   C3'  C4    111.03  3.000
 PIN  H4'2  C4'  H4'1  106.99  3.000
 PIN  H4'2  C4'  N1'   111.73  3.000
 PIN  H4'1  C4'  N1'   109.07  3.000
 PIN  H4'2  C4'  C3    109.18  3.000
 PIN  H4'1  C4'  C3    108.84  3.000
 PIN  N1'   C4'  C3    110.92  3.000
 PIN  O3    S1   O2    113.13  3.000
 PIN  O3    S1   O1    112.99  3.000
 PIN  O2    S1   O1    112.86  3.000
 PIN  O3    S1   C1    105.18  3.000
 PIN  O2    S1   C1    106.06  3.000
 PIN  O1    S1   C1    105.75  3.000
 PIN  O3'   S1'  O2'   113.00  3.000
 PIN  O3'   S1'  O1'   113.13  3.000
 PIN  O2'   S1'  O1'   112.87  3.000
 PIN  O3'   S1'  C1'   105.15  3.000
 PIN  O2'   S1'  C1'   105.76  3.000
 PIN  O1'   S1'  C1'   106.07  3.000
 PIN  H2'2  C2'  H2'1  106.89  3.000
 PIN  H2'2  C2'  N1'   111.78  3.000
 PIN  H2'1  C2'  N1'   107.50  3.000
 PIN  H2'2  C2'  C1'   109.52  3.000
 PIN  H2'1  C2'  C1'   108.36  3.000
 PIN  N1'   C2'  C1'   112.55  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
 PIN  Var_01  N1'  C4'  C3   N1     58.00  30.0  1
 PIN  Var_02  N1'  C3'  C4   N1    -57.40  30.0  1
 PIN  Var_03  C3'  C4   N1   C3     56.88  30.0  1
 PIN  Var_04  C4'  C3   N1   C4    -57.19  30.0  1
 PIN  Var_05  C4'  N1'  C3'  C4     56.79  30.0  1
 PIN  Var_06  C3   N1   C2   C1   -167.73  30.0  3
 PIN  Var_07  S1   C1   C2   N1    172.87  30.0  1
 PIN  Var_08  S1'  C1'  C2'  N1'   172.90  30.0  1
 PIN  Var_09  O1   S1   C1   C2     59.69  30.0  3
 PIN  Var_10  O1'  S1'  C1'  C2'   -60.27  30.0  3

