# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:45:01 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-piperazin-1-ylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1CCNCC1
#
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
 MJB  MJB  '2-piperazin-1-ylethanol  '  ligand  23  9  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MJB
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
 MJB  C4   C  CH2   0  -0.318  12.5910   -9.2466  -3.8704
 MJB  C5   C  CH2   0  -0.268  13.5791   -8.0795  -3.8626
 MJB  C8   C  CH2   0  -0.158   8.8725   -9.1877  -3.3425
 MJB  N6   N  NH1   0  -0.603  13.3219   -7.2047  -2.7235
 MJB  C2   C  CH2   0  -0.261  11.3940   -8.4523  -1.9511
 MJB  N3   N  NT    0  -0.425  11.3052   -8.8101  -3.3646
 MJB  C7   C  CH2   0  -0.293  10.2496   -9.7604  -3.6342
 MJB  O9   O  OH1   0  -0.676   7.9164  -10.1383  -3.7611
 MJB  C1   C  CH2   0  -0.336  12.7937   -7.9481  -1.5989
 MJB  H1   H  HCH2  0   0.245  12.4708   -9.6021  -4.8954
 MJB  H2   H  HCH2  0   0.201  12.9933  -10.0973  -3.2963
 MJB  H3   H  HCH2  0   0.202  14.5954   -8.4944  -3.8620
 MJB  H4   H  HCH2  0   0.213  13.4740   -7.5016  -4.7854
 MJB  H5   H  HCH2  0   0.191   8.7641   -8.2358  -3.8788
 MJB  H6   H  HCH2  0   0.201   8.7664   -8.9688  -2.2731
 MJB  H7   H  HNH1  0   0.352  14.1717   -6.7265  -2.4591
 MJB  H9   H  HCH2  0   0.223  10.6562   -7.6765  -1.7287
 MJB  H10  H  HCH2  0   0.194  11.1617   -9.3109  -1.3008
 MJB  H12  H  HCH2  0   0.188  10.3789  -10.6973  -3.0631
 MJB  H13  H  HCH2  0   0.231  10.2927  -10.0260  -4.6945
 MJB  H14  H  HOH1  0   0.455   7.0468   -9.8249  -3.4986
 MJB  H15  H  HCH2  0   0.200  13.4316   -8.7942  -1.3001
 MJB  H16  H  HCH2  0   0.244  12.7284   -7.2921  -0.7297

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
 MJB  C4  C5   single  1.529  0.020  1.529
 MJB  C4  N3   single  1.449  0.020  1.449
 MJB  O9  C8   single  1.412  0.020  1.412
 MJB  C5  N6   single  1.459  0.020  1.459
 MJB  C8  C7   single  1.520  0.020  1.520
 MJB  C7  N3   single  1.446  0.020  1.446
 MJB  N3  C2   single  1.461  0.020  1.461
 MJB  N6  C1   single  1.448  0.020  1.448
 MJB  C2  C1   single  1.529  0.020  1.529
 MJB  C4  H1   single  0.970  0.020  1.090
 MJB  C4  H2   single  0.970  0.020  1.090
 MJB  C5  H3   single  0.970  0.020  1.090
 MJB  C5  H4   single  0.970  0.020  1.090
 MJB  C8  H5   single  0.970  0.020  1.090
 MJB  C8  H6   single  0.970  0.020  1.090
 MJB  N6  H7   single  0.890  0.020  1.040
 MJB  C2  H9   single  0.970  0.020  1.090
 MJB  C2  H10  single  0.970  0.020  1.090
 MJB  C7  H12  single  0.970  0.020  1.090
 MJB  C7  H13  single  0.970  0.020  1.090
 MJB  O9  H14  single  0.850  0.020  0.980
 MJB  C1  H15  single  0.970  0.020  1.090
 MJB  C1  H16  single  0.970  0.020  1.090

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
 MJB  H2   C4  H1   106.14  3.000
 MJB  H2   C4  N3   111.99  3.000
 MJB  H1   C4  N3   109.16  3.000
 MJB  H2   C4  C5   110.52  3.000
 MJB  H1   C4  C5   108.94  3.000
 MJB  N3   C4  C5   109.98  3.000
 MJB  H4   C5  H3   106.80  3.000
 MJB  H4   C5  N6   108.96  3.000
 MJB  H3   C5  N6   112.92  3.000
 MJB  H4   C5  C4   109.68  3.000
 MJB  H3   C5  C4   108.05  3.000
 MJB  N6   C5  C4   110.34  3.000
 MJB  H6   C8  H5   107.07  3.000
 MJB  H6   C8  O9   110.98  3.000
 MJB  H5   C8  O9   111.85  3.000
 MJB  H6   C8  C7   110.49  3.000
 MJB  H5   C8  C7   108.81  3.000
 MJB  O9   C8  C7   107.65  3.000
 MJB  H7   N6  C1   110.28  3.000
 MJB  H7   N6  C5   109.86  3.000
 MJB  C1   N6  C5   111.28  3.000
 MJB  H10  C2  H9   106.89  3.000
 MJB  H10  C2  C1   108.30  3.000
 MJB  H9   C2  C1   109.69  3.000
 MJB  H10  C2  N3   111.56  3.000
 MJB  H9   C2  N3   109.25  3.000
 MJB  C1   C2  N3   111.06  3.000
 MJB  C7   N3  C2   112.69  3.000
 MJB  C2   N3  C4   110.96  3.000
 MJB  C7   N3  C4   112.63  3.000
 MJB  H13  C7  H12  106.88  3.000
 MJB  H13  C7  N3   108.15  3.000
 MJB  H12  C7  N3   112.06  3.000
 MJB  H13  C7  C8   108.25  3.000
 MJB  H12  C7  C8   109.05  3.000
 MJB  N3   C7  C8   112.22  3.000
 MJB  H14  O9  C8   108.20  3.000
 MJB  H16  C1  H15  106.30  3.000
 MJB  H16  C1  C2   109.09  3.000
 MJB  H15  C1  C2   109.85  3.000
 MJB  H16  C1  N6   109.39  3.000
 MJB  H15  C1  N6   113.21  3.000
 MJB  C2   C1  N6   108.92  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
 MJB  Var_01  C1  N6  C5  C4    30.90  30.0  1
 MJB  Var_02  C1  C2  N3  C4    29.15  30.0  1
 MJB  Var_03  C2  N3  C4  C5   -66.26  30.0  1
 MJB  Var_04  C2  C1  N6  C5   -67.74  30.0  1
 MJB  Var_05  N3  C4  C5  N6    34.25  30.0  1
 MJB  Var_06  N3  C2  C1  N6    35.33  30.0  1
 MJB  Var_07  C8  C7  N3  C4  -169.12  30.0  2
 MJB  Var_08  O9  C8  C7  N3   174.28  30.0  1

