# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:40:26 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCN1CCN(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
 DVK  DVK  2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol  ligand  37  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DVK
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
 DVK  C1   C  C     0  -0.283   0.6837   1.3372  -0.1500
 DVK  C10  C  CH2   0  -0.271  -5.2621  -0.5016  -0.2844
 DVK  C2   C  C     0  -0.294   0.1604  -0.8726   0.5184
 DVK  C3   C  C     0  -0.293   1.9990   0.8543  -0.7312
 DVK  C4   C  C     0  -0.281   1.4756  -1.3600  -0.0573
 DVK  C7   C  CH2   0  -0.440  -2.7578  -0.1462  -0.2288
 DVK  C8   C  CH2   0  -0.428  -4.1183   0.3529   0.2393
 DVK  C9   C  CH2   0  -0.180   4.9157   0.1448  -0.2924
 DVK  N1   N  NR6   0  -0.425  -0.3162   0.2901  -0.2051
 DVK  N2   N  NR6   0  -0.413   2.4790  -0.3146  -0.0206
 DVK  N3   N  NH2   0  -0.801  -6.5464  -0.0175   0.2022
 DVK  O1   O  OH1   0  -0.670   5.0720   0.3826   1.0883
 DVK  H1   H  H     0   0.187   0.8539   1.6928   0.8814
 DVK  H2   H  H     0   0.234   0.3377   2.1954  -0.7311
 DVK  H3   H  HCH2  0   0.187  -5.1973  -0.5458  -1.3816
 DVK  H4   H  HCH2  0   0.211  -5.1298  -1.5287   0.0678
 DVK  H5   H  H     0   0.237  -0.5703  -1.6805   0.4479
 DVK  H6   H  H     0   0.188   0.2954  -0.6507   1.5919
 DVK  H7   H  H     0   0.186   1.8607   0.6464  -1.8074
 DVK  H8   H  H     0   0.240   2.7281   1.6623  -0.6533
 DVK  H9   H  H     0   0.234   1.8256  -2.2127   0.5297
 DVK  H10  H  H     0   0.186   1.3028  -1.7260  -1.0850
 DVK  H11  H  HCH2  0   0.223  -1.7806   1.7497  -0.1455
 DVK  H12  H  HCH2  0   0.186  -1.6549   0.8358   1.3497
 DVK  H13  H  HCH2  0   0.193   3.7141  -1.0246  -1.5966
 DVK  H14  H  HCH2  0   0.231   3.9736  -1.7444  -0.0140
 DVK  H15  H  HCH2  0   0.214  -2.7312  -0.1867  -1.3217
 DVK  H16  H  HCH2  0   0.219  -2.6163  -1.1730   0.1213
 DVK  H17  H  HCH2  0   0.212  -4.2608   1.3887  -0.0898
 DVK  H18  H  HCH2  0   0.214  -4.1566   0.3679   1.3328
 DVK  H19  H  HCH2  0   0.207   5.8042  -0.3307  -0.7274
 DVK  H20  H  HCH2  0   0.198   4.7675   1.0804  -0.8469
 DVK  H23  H  HNH2  0   0.336  -6.7379   0.8882  -0.2090
 DVK  H24  H  HNH2  0   0.345  -7.2828  -0.6252  -0.1334
 DVK  H26  H  HOH1  0   0.452   5.8366   0.9532   1.2045
 DVK  C5   C  CH2   0  -0.250  -1.6179   0.7426   0.2500
 DVK  C6   C  CH2   0  -0.289   3.7517  -0.7979  -0.5169

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
 DVK  C9   C6   single  1.515  0.020  1.515
 DVK  C9   O1   single  1.410  0.020  1.410
 DVK  C6   N2   single  1.449  0.020  1.449
 DVK  N2   C4   single  1.450  0.020  1.450
 DVK  N2   C3   single  1.450  0.020  1.450
 DVK  C4   C2   single  1.516  0.020  1.516
 DVK  C3   C1   single  1.517  0.020  1.517
 DVK  C2   N1   single  1.450  0.020  1.450
 DVK  C1   N1   single  1.449  0.020  1.449
 DVK  N1   C5   single  1.451  0.020  1.451
 DVK  C5   C7   single  1.523  0.020  1.523
 DVK  C8   C7   single  1.523  0.020  1.523
 DVK  C8   C10  single  1.521  0.020  1.521
 DVK  N3   C10  single  1.456  0.020  1.456
 DVK  C1   H1   single  0.970  0.020  1.090
 DVK  C1   H2   single  0.970  0.020  1.090
 DVK  C10  H3   single  0.970  0.020  1.090
 DVK  C10  H4   single  0.970  0.020  1.090
 DVK  C2   H5   single  0.970  0.020  1.090
 DVK  C2   H6   single  0.970  0.020  1.090
 DVK  C3   H7   single  0.970  0.020  1.090
 DVK  C3   H8   single  0.970  0.020  1.090
 DVK  C4   H9   single  0.970  0.020  1.090
 DVK  C4   H10  single  0.970  0.020  1.090
 DVK  C5   H11  single  0.970  0.020  1.090
 DVK  C5   H12  single  0.970  0.020  1.090
 DVK  C6   H13  single  0.970  0.020  1.090
 DVK  C6   H14  single  0.970  0.020  1.090
 DVK  C7   H15  single  0.970  0.020  1.090
 DVK  C7   H16  single  0.970  0.020  1.090
 DVK  C8   H17  single  0.970  0.020  1.090
 DVK  C8   H18  single  0.970  0.020  1.090
 DVK  C9   H19  single  0.970  0.020  1.090
 DVK  C9   H20  single  0.970  0.020  1.090
 DVK  N3   H23  single  0.890  0.020  1.040
 DVK  N3   H24  single  0.890  0.020  1.040
 DVK  O1   H26  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
 DVK  H2   C1   H1   107.02  3.000
 DVK  H2   C1   N1   109.20  3.000
 DVK  H1   C1   N1   112.00  3.000
 DVK  H2   C1   C3   108.71  3.000
 DVK  H1   C1   C3   109.08  3.000
 DVK  N1   C1   C3   110.72  3.000
 DVK  H4   C10  H3   106.04  3.000
 DVK  H4   C10  N3   108.14  3.000
 DVK  H3   C10  N3   113.50  3.000
 DVK  H4   C10  C8   109.01  3.000
 DVK  H3   C10  C8   108.77  3.000
 DVK  N3   C10  C8   111.19  3.000
 DVK  H6   C2   H5   107.06  3.000
 DVK  H6   C2   N1   111.34  3.000
 DVK  H5   C2   N1   109.96  3.000
 DVK  H6   C2   C4   109.12  3.000
 DVK  H5   C2   C4   108.56  3.000
 DVK  N1   C2   C4   110.70  3.000
 DVK  H8   C3   H7   107.01  3.000
 DVK  H8   C3   N2   109.92  3.000
 DVK  H7   C3   N2   111.55  3.000
 DVK  H8   C3   C1   108.44  3.000
 DVK  H7   C3   C1   108.94  3.000
 DVK  N2   C3   C1   110.85  3.000
 DVK  H10  C4   H9   106.93  3.000
 DVK  H10  C4   N2   111.76  3.000
 DVK  H9   C4   N2   109.12  3.000
 DVK  H10  C4   C2   108.91  3.000
 DVK  H9   C4   C2   108.95  3.000
 DVK  N2   C4   C2   111.05  3.000
 DVK  H16  C7   H15  106.37  3.000
 DVK  H16  C7   C8   108.95  3.000
 DVK  H15  C7   C8   109.94  3.000
 DVK  H16  C7   C5   110.51  3.000
 DVK  H15  C7   C5   108.51  3.000
 DVK  C8   C7   C5   112.39  3.000
 DVK  H18  C8   H17  106.41  3.000
 DVK  H18  C8   C7   110.06  3.000
 DVK  H17  C8   C7   109.48  3.000
 DVK  H18  C8   C10  109.00  3.000
 DVK  H17  C8   C10  109.26  3.000
 DVK  C7   C8   C10  112.45  3.000
 DVK  H20  C9   H19  106.16  3.000
 DVK  H20  C9   O1   111.47  3.000
 DVK  H19  C9   O1   111.81  3.000
 DVK  H20  C9   C6   110.61  3.000
 DVK  H19  C9   C6   107.07  3.000
 DVK  O1   C9   C6   109.60  3.000
 DVK  C5   N1   C2   112.85  3.000
 DVK  C5   N1   C1   112.44  3.000
 DVK  C2   N1   C1   109.50  3.000
 DVK  C6   N2   C4   111.02  3.000
 DVK  C4   N2   C3   109.87  3.000
 DVK  C6   N2   C3   113.07  3.000
 DVK  H24  N3   H23  105.35  3.000
 DVK  H24  N3   C10  109.35  3.000
 DVK  H23  N3   C10  109.17  3.000
 DVK  H26  O1   C9   107.87  3.000
 DVK  H12  C5   H11  106.10  3.000
 DVK  H12  C5   N1   111.63  3.000
 DVK  H11  C5   N1   107.88  3.000
 DVK  H12  C5   C7   109.71  3.000
 DVK  H11  C5   C7   108.20  3.000
 DVK  N1   C5   C7   113.01  3.000
 DVK  H14  C6   H13  106.19  3.000
 DVK  H14  C6   N2   108.00  3.000
 DVK  H13  C6   N2   111.93  3.000
 DVK  H14  C6   C9   108.32  3.000
 DVK  H13  C6   C9   107.40  3.000
 DVK  N2   C6   C9   114.62  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
 DVK  Var_01  C4   N2   C3   C1     56.75  30.0  1
 DVK  Var_02  C4   C2   N1   C1    -57.80  30.0  1
 DVK  Var_03  C3   N2   C4   C2    -56.67  30.0  1
 DVK  Var_04  C3   C1   N1   C2     58.01  30.0  1
 DVK  Var_05  N2   C4   C2   N1     57.81  30.0  1
 DVK  Var_06  N2   C3   C1   N1    -58.14  30.0  1
 DVK  Var_07  C7   C5   N1   C1    160.36  30.0  3
 DVK  Var_08  C9   C6   N2   C3     66.17  30.0  2
 DVK  Var_09  N1   C5   C7   C8   -179.15  30.0  1
 DVK  Var_10  O1   C9   C6   N2     59.55  30.0  1
 DVK  Var_11  C5   C7   C8   C10   177.69  30.0  3
 DVK  Var_12  N3   C10  C8   C7    178.79  30.0  3
 DVK  Var_13  H23  N3   C10  C8     67.36  30.0  3

