# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:15:03 2021
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1N2CCN(CCO)CC2
#
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
 SNV  SNV  2-[4-(2-aminophenyl)piperazin-1-yl]ethanol  ligand  35  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SNV
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
 SNV  N1   N  NR6   0  -0.512  46.0357  128.4989  27.1555
 SNV  C4   C  CR6   0   0.244  45.4373  127.5435  26.2963
 SNV  C5   C  CR6   0   0.264  45.4914  127.7971  24.9098
 SNV  C6   C  CR16  0  -0.336  44.9660  126.8438  24.0326
 SNV  C7   C  CR16  0  -0.262  44.3733  125.6847  24.5102
 SNV  C8   C  CR16  0  -0.291  44.2869  125.4513  25.8752
 SNV  C10  C  C     0  -0.313  47.4642  128.2852  27.3473
 SNV  N    N  NR6   0  -0.416  47.4256  129.7319  29.3160
 SNV  C    C  CH2   0  -0.176  49.4000  130.5734  30.5835
 SNV  O    O  OH1   0  -0.670  49.3445  129.5002  31.4958
 SNV  C1   C  CH2   0  -0.292  48.0140  130.8443  30.0360
 SNV  C11  C  C     0  -0.290  48.0838  129.4775  28.0494
 SNV  C2   C  C     0  -0.281  46.0051  129.9371  29.1050
 SNV  C3   C  C     0  -0.299  45.3809  128.7314  28.4280
 SNV  C9   C  CR16  0  -0.305  44.8311  126.3806  26.7546
 SNV  N2   N  NH2   0  -0.858  46.0014  128.9862  24.4390
 SNV  H1   H  HCR6  0   0.250  45.0085  127.0291  22.9653
 SNV  H2   H  HCR6  0   0.246  43.9686  124.9670  23.8075
 SNV  H3   H  HCR6  0   0.243  43.8165  124.5538  26.2541
 SNV  H4   H  H     0   0.215  47.6570  127.3707  27.9303
 SNV  H5   H  H     0   0.246  47.9475  128.1532  26.3770
 SNV  H7   H  HCH2  0   0.197  50.1066  130.3714  29.7684
 SNV  H8   H  HCH2  0   0.206  49.7438  131.4987  31.0634
 SNV  H9   H  HOH1  0   0.452  50.2161  129.4007  31.8884
 SNV  H10  H  HCH2  0   0.196  48.0712  131.7527  29.4114
 SNV  H11  H  HCH2  0   0.233  47.3574  131.0919  30.8757
 SNV  H12  H  H     0   0.242  49.1415  129.2655  28.2145
 SNV  H13  H  H     0   0.191  48.0300  130.3572  27.3836
 SNV  H14  H  H     0   0.190  45.8039  130.8353  28.4950
 SNV  H15  H  H     0   0.237  45.5212  130.0919  30.0723
 SNV  H16  H  H     0   0.244  44.3194  128.9196  28.2573
 SNV  H17  H  H     0   0.201  45.4600  127.8675  29.1055
 SNV  H18  H  HCR6  0   0.248  44.7844  126.1907  27.8202
 SNV  H19  H  HNH2  0   0.378  46.5040  129.5402  25.1122
 SNV  H20  H  HNH2  0   0.377  46.4356  128.9639  23.5313

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
 SNV  C6   C7   aromatic  1.387  0.020  1.387
 SNV  C6   C5   aromatic  1.398  0.020  1.398
 SNV  N2   C5   single    1.377  0.020  1.377
 SNV  C7   C8   aromatic  1.388  0.020  1.388
 SNV  C5   C4   aromatic  1.411  0.020  1.411
 SNV  C8   C9   aromatic  1.390  0.020  1.390
 SNV  C4   C9   aromatic  1.389  0.020  1.389
 SNV  C4   N1   single    1.417  0.020  1.417
 SNV  N1   C10  single    1.457  0.020  1.457
 SNV  N1   C3   single    1.450  0.020  1.450
 SNV  C10  C11  single    1.516  0.020  1.516
 SNV  C11  N    single    1.450  0.020  1.450
 SNV  C3   C2   single    1.517  0.020  1.517
 SNV  C2   N    single    1.451  0.020  1.451
 SNV  N    C1   single    1.450  0.020  1.450
 SNV  C1   C    single    1.515  0.020  1.515
 SNV  C    O    single    1.410  0.020  1.410
 SNV  C6   H1   single    0.930  0.020  1.080
 SNV  C7   H2   single    0.930  0.020  1.080
 SNV  C8   H3   single    0.930  0.020  1.080
 SNV  C10  H4   single    0.970  0.020  1.090
 SNV  C10  H5   single    0.970  0.020  1.090
 SNV  C    H7   single    0.970  0.020  1.090
 SNV  C    H8   single    0.970  0.020  1.090
 SNV  O    H9   single    0.850  0.020  0.980
 SNV  C1   H10  single    0.970  0.020  1.090
 SNV  C1   H11  single    0.970  0.020  1.090
 SNV  C11  H12  single    0.970  0.020  1.090
 SNV  C11  H13  single    0.970  0.020  1.090
 SNV  C2   H14  single    0.970  0.020  1.090
 SNV  C2   H15  single    0.970  0.020  1.090
 SNV  C3   H16  single    0.970  0.020  1.090
 SNV  C3   H17  single    0.970  0.020  1.090
 SNV  C9   H18  single    0.930  0.020  1.080
 SNV  N2   H19  single    0.890  0.020  1.040
 SNV  N2   H20  single    0.890  0.020  1.040

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
 SNV  C3   N1   C10  110.53  3.000
 SNV  C3   N1   C4   116.71  3.000
 SNV  C10  N1   C4   113.26  3.000
 SNV  C9   C4   C5   119.44  3.000
 SNV  C9   C4   N1   123.26  3.000
 SNV  C5   C4   N1   117.29  3.000
 SNV  N2   C5   C6   120.90  3.000
 SNV  N2   C5   C4   120.37  3.000
 SNV  C6   C5   C4   118.67  3.000
 SNV  H1   C6   C7   119.91  3.000
 SNV  H1   C6   C5   119.11  3.000
 SNV  C7   C6   C5   120.97  3.000
 SNV  H2   C7   C8   120.24  3.000
 SNV  H2   C7   C6   119.36  3.000
 SNV  C8   C7   C6   120.40  3.000
 SNV  H3   C8   C9   120.21  3.000
 SNV  H3   C8   C7   120.74  3.000
 SNV  C9   C8   C7   119.04  3.000
 SNV  H5   C10  H4   107.01  3.000
 SNV  H5   C10  C11  109.00  3.000
 SNV  H4   C10  C11  109.65  3.000
 SNV  H5   C10  N1   109.55  3.000
 SNV  H4   C10  N1   111.29  3.000
 SNV  C11  C10  N1   110.26  3.000
 SNV  C2   N    C11  110.02  3.000
 SNV  C2   N    C1   111.17  3.000
 SNV  C11  N    C1   112.60  3.000
 SNV  H8   C    H7   106.16  3.000
 SNV  H8   C    C1   107.09  3.000
 SNV  H7   C    C1   110.70  3.000
 SNV  H8   C    O    111.79  3.000
 SNV  H7   C    O    111.46  3.000
 SNV  C1   C    O    109.52  3.000
 SNV  H9   O    C    107.91  3.000
 SNV  H11  C1   H10  106.20  3.000
 SNV  H11  C1   C    108.19  3.000
 SNV  H10  C1   C    107.72  3.000
 SNV  H11  C1   N    108.13  3.000
 SNV  H10  C1   N    111.80  3.000
 SNV  C    C1   N    114.44  3.000
 SNV  H13  C11  H12  107.05  3.000
 SNV  H13  C11  N    111.39  3.000
 SNV  H12  C11  N    109.99  3.000
 SNV  H13  C11  C10  109.11  3.000
 SNV  H12  C11  C10  108.26  3.000
 SNV  N    C11  C10  110.92  3.000
 SNV  H15  C2   H14  107.04  3.000
 SNV  H15  C2   C3   109.00  3.000
 SNV  H14  C2   C3   108.96  3.000
 SNV  H15  C2   N    108.96  3.000
 SNV  H14  C2   N    111.95  3.000
 SNV  C3   C2   N    110.82  3.000
 SNV  H17  C3   H16  107.54  3.000
 SNV  H17  C3   C2   108.63  3.000
 SNV  H16  C3   C2   109.45  3.000
 SNV  H17  C3   N1   112.45  3.000
 SNV  H16  C3   N1   109.25  3.000
 SNV  C2   C3   N1   109.47  3.000
 SNV  H18  C9   C8   119.21  3.000
 SNV  H18  C9   C4   119.34  3.000
 SNV  C8   C9   C4   121.44  3.000
 SNV  H20  N2   H19  113.59  3.000
 SNV  H20  N2   C5   116.68  3.000
 SNV  H19  N2   C5   115.57  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
 SNV  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 SNV  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 SNV  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 SNV  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 SNV  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 SNV  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 SNV  CONST_07  C6   C5   C4   N1    180.00   0.0  0
 SNV  CONST_08  C8   C9   C4   N1    180.00   0.0  0
 SNV  CONST_09  N2   C5   C4   N1      0.00   0.0  0
 SNV  CONST_10  N2   C5   C6   C7    180.00   0.0  0
 SNV  CONST_11  N2   C5   C4   C9    180.00   0.0  0
 SNV  CONST_12  H18  C9   C4   N1      0.00   0.0  0
 SNV  CONST_13  H1   C6   C5   C4    180.00   0.0  0
 SNV  CONST_14  H3   C8   C9   C4    180.00   0.0  0
 SNV  CONST_15  H2   C7   C6   C5    180.00   0.0  0
 SNV  CONST_16  H19  N2   C5   C4      0.00   0.0  0
 SNV  Var_01    N    C11  C10  N1     56.83  30.0  1
 SNV  Var_02    N    C2   C3   N1    -58.86  30.0  1
 SNV  Var_03    C11  C10  N1   C4    169.20  30.0  1
 SNV  Var_04    C2   C3   N1   C4   -170.26  30.0  1
 SNV  Var_05    C10  N1   C4   C5    -85.58  30.0  2
 SNV  Var_06    C2   N    C11  C10   -56.96  30.0  1
 SNV  Var_07    C3   C2   N    C11    58.09  30.0  1
 SNV  Var_08    C11  N    C1   C     -69.82  30.0  2
 SNV  Var_09    O    C    C1   N     -60.93  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SNV  plan-1  N1   0.020
 SNV  plan-1  C4   0.020
 SNV  plan-1  C5   0.020
 SNV  plan-1  C6   0.020
 SNV  plan-1  C7   0.020
 SNV  plan-1  C8   0.020
 SNV  plan-1  C9   0.020
 SNV  plan-1  N2   0.020
 SNV  plan-1  H1   0.020
 SNV  plan-1  H2   0.020
 SNV  plan-1  H3   0.020
 SNV  plan-1  H18  0.020
 SNV  plan-2  C5   0.020
 SNV  plan-2  N2   0.020
 SNV  plan-2  H19  0.020
 SNV  plan-2  H20  0.020

