# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:54:04 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1CCN(CCO)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
 DVQ  DVQ  2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol  ligand  30  12  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DVQ
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
 DVQ  C05   C  CH2   0  -0.286   0.3568   1.3328  -0.2169
 DVQ  C06   C  CH2   0  -0.297   0.8171  -0.9077   0.4631
 DVQ  C07   C  CH2   0  -0.335  -0.8616   0.8471  -0.9929
 DVQ  C08   C  CH2   0  -0.326  -0.4089  -1.3709  -0.3174
 DVQ  C11   C  CH2   0  -0.187   3.7091  -0.1726   0.6127
 DVQ  C12   C  CH2   0  -0.163  -3.5772   0.4809   0.4992
 DVQ  N03   N  NT    0  -0.410   1.3694   0.2942  -0.1348
 DVQ  N04   N  NT    0  -0.404  -1.4471  -0.3658  -0.4484
 DVQ  O01   O  OH1   0  -0.670   4.0870  -0.5433  -0.6936
 DVQ  O02   O  OH1   0  -0.670  -4.3492  -0.3381  -0.3487
 DVQ  H052  H  HCH2  0   0.234   0.7783   2.2034  -0.7268
 DVQ  H051  H  HCH2  0   0.188   0.0501   1.6774   0.7869
 DVQ  H062  H  HCH2  0   0.188   0.5596  -0.7531   1.5268
 DVQ  H061  H  HCH2  0   0.240   1.5568  -1.7099   0.4337
 DVQ  H072  H  HCH2  0   0.238  -1.6090   1.6420  -1.0337
 DVQ  H071  H  HCH2  0   0.229  -0.5625   0.6501  -2.0279
 DVQ  H082  H  HCH2  0   0.226  -0.0840  -1.6592  -1.3231
 DVQ  H081  H  HCH2  0   0.236  -0.8245  -2.2655   0.1517
 DVQ  H092  H  HCH2  0   0.189   2.3139   1.0772   1.5994
 DVQ  H091  H  HCH2  0   0.230   2.8646   1.7070   0.0516
 DVQ  H102  H  HCH2  0   0.203  -1.7262   0.4354   1.5264
 DVQ  H101  H  HCH2  0   0.231  -2.4037  -1.1482   1.2103
 DVQ  H112  H  HCH2  0   0.210   4.5223   0.3387   1.1437
 DVQ  H111  H  HCH2  0   0.198   3.4514  -1.0486   1.2212
 DVQ  H121  H  HCH2  0   0.201  -4.0613   0.6281   1.4738
 DVQ  H122  H  HCH2  0   0.193  -3.4406   1.4835   0.0728
 DVQ  H011  H  HOH1  0   0.452   4.8579  -1.1136  -0.6273
 DVQ  H021  H  HOH1  0   0.452  -5.2054   0.0826  -0.4647
 DVQ  C09   C  CH2   0  -0.283   2.5421   0.7913   0.5570
 DVQ  C10   C  CH2   0  -0.306  -2.2327  -0.1674   0.7577

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
 DVQ  C12  O02   single  1.409  0.020  1.409
 DVQ  C12  C10   single  1.515  0.020  1.515
 DVQ  C10  N04   single  1.453  0.020  1.453
 DVQ  C07  N04   single  1.453  0.020  1.453
 DVQ  C07  C05   single  1.524  0.020  1.524
 DVQ  N04  C08   single  1.451  0.020  1.451
 DVQ  C08  C06   single  1.525  0.020  1.525
 DVQ  C05  N03   single  1.453  0.020  1.453
 DVQ  C06  N03   single  1.452  0.020  1.452
 DVQ  N03  C09   single  1.449  0.020  1.449
 DVQ  C09  C11   single  1.515  0.020  1.515
 DVQ  O01  C11   single  1.409  0.020  1.409
 DVQ  C05  H052  single  0.970  0.020  1.090
 DVQ  C05  H051  single  0.970  0.020  1.090
 DVQ  C06  H062  single  0.970  0.020  1.090
 DVQ  C06  H061  single  0.970  0.020  1.090
 DVQ  C07  H072  single  0.970  0.020  1.090
 DVQ  C07  H071  single  0.970  0.020  1.090
 DVQ  C08  H082  single  0.970  0.020  1.090
 DVQ  C08  H081  single  0.970  0.020  1.090
 DVQ  C09  H092  single  0.970  0.020  1.090
 DVQ  C09  H091  single  0.970  0.020  1.090
 DVQ  C10  H102  single  0.970  0.020  1.090
 DVQ  C10  H101  single  0.970  0.020  1.090
 DVQ  C11  H112  single  0.970  0.020  1.090
 DVQ  C11  H111  single  0.970  0.020  1.090
 DVQ  C12  H121  single  0.970  0.020  1.090
 DVQ  C12  H122  single  0.970  0.020  1.090
 DVQ  O01  H011  single  0.850  0.020  0.980
 DVQ  O02  H021  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
 DVQ  H051  C05  H052  106.40  3.000
 DVQ  H051  C05  N03   111.42  3.000
 DVQ  H052  C05  N03   109.07  3.000
 DVQ  H051  C05  C07   109.89  3.000
 DVQ  H052  C05  C07   108.94  3.000
 DVQ  N03   C05  C07   110.99  3.000
 DVQ  H061  C06  H062  106.65  3.000
 DVQ  H061  C06  N03   109.85  3.000
 DVQ  H062  C06  N03   111.67  3.000
 DVQ  H061  C06  C08   107.92  3.000
 DVQ  H062  C06  C08   110.34  3.000
 DVQ  N03   C06  C08   110.27  3.000
 DVQ  H071  C07  H072  106.41  3.000
 DVQ  H071  C07  N04   108.31  3.000
 DVQ  H072  C07  N04   110.24  3.000
 DVQ  H071  C07  C05   108.67  3.000
 DVQ  H072  C07  C05   109.53  3.000
 DVQ  N04   C07  C05   113.42  3.000
 DVQ  H081  C08  H082  106.95  3.000
 DVQ  H081  C08  N04   109.50  3.000
 DVQ  H082  C08  N04   108.16  3.000
 DVQ  H081  C08  C06   109.56  3.000
 DVQ  H082  C08  C06   108.14  3.000
 DVQ  N04   C08  C06   114.27  3.000
 DVQ  H111  C11  H112  106.12  3.000
 DVQ  H111  C11  O01   111.53  3.000
 DVQ  H112  C11  O01   111.86  3.000
 DVQ  H111  C11  C09   110.33  3.000
 DVQ  H112  C11  C09   106.99  3.000
 DVQ  O01   C11  C09   109.87  3.000
 DVQ  H122  C12  H121  106.08  3.000
 DVQ  H122  C12  O02   111.42  3.000
 DVQ  H121  C12  O02   111.74  3.000
 DVQ  H122  C12  C10   110.28  3.000
 DVQ  H121  C12  C10   107.29  3.000
 DVQ  O02   C12  C10   109.89  3.000
 DVQ  C09   N03  C06   113.28  3.000
 DVQ  C09   N03  C05   110.23  3.000
 DVQ  C06   N03  C05   110.48  3.000
 DVQ  C10   N04  C08   113.99  3.000
 DVQ  C08   N04  C07   108.89  3.000
 DVQ  C10   N04  C07   114.52  3.000
 DVQ  H011  O01  C11   107.89  3.000
 DVQ  H021  O02  C12   107.83  3.000
 DVQ  H091  C09  H092  106.26  3.000
 DVQ  H091  C09  N03   107.75  3.000
 DVQ  H092  C09  N03   111.84  3.000
 DVQ  H091  C09  C11   108.81  3.000
 DVQ  H092  C09  C11   106.81  3.000
 DVQ  N03   C09  C11   115.00  3.000
 DVQ  H101  C10  H102  105.91  3.000
 DVQ  H101  C10  N04   107.79  3.000
 DVQ  H102  C10  N04   113.94  3.000
 DVQ  H101  C10  C12   108.40  3.000
 DVQ  H102  C10  C12   107.06  3.000
 DVQ  N04   C10  C12   113.37  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
 DVQ  Var_01  C08  N04  C07  C05   -52.71  30.0  1
 DVQ  Var_02  C08  C06  N03  C05    55.85  30.0  1
 DVQ  Var_03  C07  N04  C08  C06    53.03  30.0  1
 DVQ  Var_04  C07  C05  N03  C06   -56.43  30.0  1
 DVQ  Var_05  N04  C07  C05  N03    55.97  30.0  1
 DVQ  Var_06  N04  C08  C06  N03   -55.79  30.0  1
 DVQ  Var_07  C11  C09  N03  C05  -175.61  30.0  3
 DVQ  Var_08  C12  C10  N04  C07    74.15  30.0  1
 DVQ  Var_09  O01  C11  C09  N03    57.39  30.0  3
 DVQ  Var_10  O02  C12  C10  N04    61.07  30.0  2

