# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:22:51 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1CCN(CC1)C[C@@H](O)C[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
 250  250  '(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid'  ligand  36  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_250
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
 250  O1   O  OS     0  -0.766   4.6099  -0.6683   1.1221
 250  S1   S  S      0   1.410   4.2674   0.2295   0.0023
 250  O2   O  OS     0  -0.768   3.8763   1.5855   0.4373
 250  O3   O  OS    -1  -0.770   5.3000   0.2365  -1.0540
 250  C1   C  CH2    0  -0.685   2.8052  -0.4677  -0.7945
 250  C2   C  CH1    0   0.016   1.5158  -0.3053  -0.0008
 250  O4   O  OH1    0  -0.656   1.6041  -0.7995   1.3131
 250  C3   C  CH2    0  -0.266   0.3678  -0.9552  -0.7742
 250  N1   N  NT     0  -0.418  -0.9219  -0.7636  -0.1465
 250  C7   C  CH2    0  -0.295  -1.4303   0.5843  -0.3090
 250  C6   C  CH2    0  -0.288  -2.7415   0.7638   0.4326
 250  N2   N  NT     0  -0.413  -3.7312  -0.1915  -0.0264
 250  C5   C  CH2    0  -0.283  -3.2161  -1.5406   0.1087
 250  C4   C  CH2    0  -0.288  -1.9074  -1.7064  -0.6376
 250  C8   C  CH2    0  -0.289  -5.0010  -0.0677   0.6617
 250  C9   C  CH2    0  -0.183  -5.7069   1.2575   0.4661
 250  O5   O  OH1    0  -0.670  -5.9234   1.4833  -0.9079
 250  H11  H  HCH2   0   0.272   2.7006   0.0340  -1.7585
 250  H12  H  HCH2   0   0.264   3.0206  -1.5214  -0.9983
 250  H2   H  HCH1   0   0.233   1.3247   0.7668   0.1005
 250  HO4  H  HOH1   0   0.438   2.0526  -1.6509   1.2965
 250  H31  H  HCH2   0   0.194   0.3754  -0.5829  -1.8136
 250  H32  H  HCH2   0   0.231   0.5607  -2.0317  -0.8353
 250  H71  H  HCH2   0   0.240  -0.7117   1.3052   0.0839
 250  H72  H  HCH2   0   0.189  -1.5813   0.8274  -1.3762
 250  H61  H  HCH2   0   0.187  -2.5602   0.6707   1.5182
 250  H62  H  HCH2   0   0.239  -3.0944   1.7800   0.2500
 250  H51  H  HCH2   0   0.186  -3.0584  -1.8099   1.1686
 250  H52  H  HCH2   0   0.234  -3.9497  -2.2435  -0.2940
 250  H41  H  HCH2   0   0.187  -2.0882  -1.5835  -1.7202
 250  H42  H  HCH2   0   0.236  -1.5400  -2.7238  -0.4840
 250  H81  H  HCH2   0   0.231  -5.6550  -0.8689   0.3037
 250  H82  H  HCH2   0   0.192  -4.8922  -0.2218   1.7500
 250  H91  H  HCH2   0   0.209  -6.6503   1.2030   1.0250
 250  H92  H  HCH2   0   0.197  -5.1296   2.0718   0.9220
 250  HO5  H  HOH1   0   0.452  -6.4300   2.2952  -0.9968

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
 250  O2  S1   deloc   1.477  0.020  1.477
 250  O1  S1   deloc   1.476  0.020  1.476
 250  S1  O3   deloc   1.477  0.020  1.477
 250  S1  C1   single  1.805  0.020  1.805
 250  C1  C2   single  1.523  0.020  1.523
 250  O4  C2   single  1.407  0.020  1.407
 250  C2  C3   single  1.529  0.020  1.529
 250  C3  N1   single  1.447  0.020  1.447
 250  N1  C4   single  1.450  0.020  1.450
 250  N1  C7   single  1.450  0.020  1.450
 250  C4  C5   single  1.516  0.020  1.516
 250  C7  C6   single  1.517  0.020  1.517
 250  C5  N2   single  1.450  0.020  1.450
 250  N2  C6   single  1.450  0.020  1.450
 250  N2  C8   single  1.450  0.020  1.450
 250  C8  C9   single  1.514  0.020  1.514
 250  C9  O5   single  1.409  0.020  1.409
 250  C1  H11  single  0.970  0.020  1.090
 250  C1  H12  single  0.970  0.020  1.090
 250  C2  H2   single  0.970  0.020  1.090
 250  O4  HO4  single  0.850  0.020  0.980
 250  C3  H31  single  0.970  0.020  1.090
 250  C3  H32  single  0.970  0.020  1.090
 250  C7  H71  single  0.970  0.020  1.090
 250  C7  H72  single  0.970  0.020  1.090
 250  C6  H61  single  0.970  0.020  1.090
 250  C6  H62  single  0.970  0.020  1.090
 250  C5  H51  single  0.970  0.020  1.090
 250  C5  H52  single  0.970  0.020  1.090
 250  C4  H41  single  0.970  0.020  1.090
 250  C4  H42  single  0.970  0.020  1.090
 250  C8  H81  single  0.970  0.020  1.090
 250  C8  H82  single  0.970  0.020  1.090
 250  C9  H91  single  0.970  0.020  1.090
 250  C9  H92  single  0.970  0.020  1.090
 250  O5  HO5  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
 250  C1   S1  O3   104.62  3.000
 250  C1   S1  O2   105.67  3.000
 250  O3   S1  O2   113.04  3.000
 250  C1   S1  O1   106.74  3.000
 250  O3   S1  O1   112.53  3.000
 250  O2   S1  O1   113.37  3.000
 250  H12  C1  H11  107.26  3.000
 250  H12  C1  C2   111.49  3.000
 250  H11  C1  C2   109.28  3.000
 250  H12  C1  S1   107.13  3.000
 250  H11  C1  S1   106.85  3.000
 250  C2   C1  S1   114.49  3.000
 250  H2   C2  C3   109.41  3.000
 250  H2   C2  O4   105.59  3.000
 250  C3   C2  O4   111.74  3.000
 250  H2   C2  C1   107.50  3.000
 250  C3   C2  C1   109.07  3.000
 250  O4   C2  C1   113.34  3.000
 250  HO4  O4  C2   108.90  3.000
 250  H32  C3  H31  106.13  3.000
 250  H32  C3  N1   108.14  3.000
 250  H31  C3  N1   111.70  3.000
 250  H32  C3  C2   108.28  3.000
 250  H31  C3  C2   109.13  3.000
 250  N1   C3  C2   113.16  3.000
 250  C4   N1  C7   109.16  3.000
 250  C7   N1  C3   112.77  3.000
 250  C4   N1  C3   111.89  3.000
 250  H72  C7  H71  107.01  3.000
 250  H72  C7  C6   109.14  3.000
 250  H71  C7  C6   108.37  3.000
 250  H72  C7  N1   111.15  3.000
 250  H71  C7  N1   110.06  3.000
 250  C6   C7  N1   111.00  3.000
 250  H62  C6  H61  107.22  3.000
 250  H62  C6  N2   109.87  3.000
 250  H61  C6  N2   111.57  3.000
 250  H62  C6  C7   107.93  3.000
 250  H61  C6  C7   109.18  3.000
 250  N2   C6  C7   110.93  3.000
 250  C8   N2  C5   110.26  3.000
 250  C8   N2  C6   113.04  3.000
 250  C5   N2  C6   109.93  3.000
 250  H52  C5  H51  107.01  3.000
 250  H52  C5  C4   109.14  3.000
 250  H51  C5  C4   108.82  3.000
 250  H52  C5  N2   109.00  3.000
 250  H51  C5  N2   111.51  3.000
 250  C4   C5  N2   111.25  3.000
 250  H42  C4  H41  107.24  3.000
 250  H42  C4  C5   108.84  3.000
 250  H41  C4  C5   109.22  3.000
 250  H42  C4  N1   109.23  3.000
 250  H41  C4  N1   111.78  3.000
 250  C5   C4  N1   110.43  3.000
 250  H82  C8  H81  106.20  3.000
 250  H82  C8  C9   107.18  3.000
 250  H81  C8  C9   108.65  3.000
 250  H82  C8  N2   111.68  3.000
 250  H81  C8  N2   107.80  3.000
 250  C9   C8  N2   114.95  3.000
 250  H92  C9  H91  106.10  3.000
 250  H92  C9  O5   111.53  3.000
 250  H91  C9  O5   111.86  3.000
 250  H92  C9  C8   110.52  3.000
 250  H91  C9  C8   106.94  3.000
 250  O5   C9  C8   109.75  3.000
 250  HO5  O5  C9   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
 250  Var_01  N2  C5  C4  N1   58.33  30.0  1
 250  Var_02  N2  C6  C7  N1  -57.72  30.0  1
 250  Var_03  C5  C4  N1  C7  -58.40  30.0  1
 250  Var_04  C5  N2  C6  C7   55.82  30.0  1
 250  Var_05  C4  N1  C7  C6   58.35  30.0  1
 250  Var_06  C4  C5  N2  C6  -56.39  30.0  1
 250  Var_07  C9  C8  N2  C6   62.71  30.0  3
 250  Var_08  O5  C9  C8  N2   57.61  30.0  3
 250  Var_09  C2  C1  S1  O1   73.09  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
 250  chir_01  C2  C1  O4  C3  positiv

