# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:56:09 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)C(=O)C(C)C
#
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
 WZP  WZP  2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one  ligand  36  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WZP
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
 WZP  C4   C  CH2   0  -0.280  32.4316  58.7023  36.5163
 WZP  C5   C  CH1   0  -0.043  31.4210  58.1246  34.3723
 WZP  C6   C  CH3   0  -0.689  31.2891  56.6749  34.8311
 WZP  C11  C  CH3   0  -0.638  34.9022  62.5779  39.6905
 WZP  C7   C  CH3   0  -0.675  30.2581  58.4459  33.4359
 WZP  C8   C  C     0   0.572  33.4044  61.8986  37.7927
 WZP  C9   C  CH1   0  -0.398  34.3999  61.4173  38.8413
 WZP  C10  C  CH3   0  -0.654  35.5645  60.7101  38.1410
 WZP  N1   N  NT    0  -0.460  32.4983  61.0126  37.3195
 WZP  N2   N  NT    0  -0.424  31.4465  59.0508  35.5083
 WZP  C3   C  CH2   0  -0.316  32.3395  59.6290  37.7175
 WZP  C1   C  CH2   0  -0.284  31.6633  60.4280  35.0982
 WZP  C2   C  CH2   0  -0.310  31.5604  61.3797  36.2772
 WZP  O1   O  O     0  -0.500  33.4551  63.0486  37.3727
 WZP  H8   H  HCH2  0   0.250  32.2550  57.6918  36.8823
 WZP  H7   H  HCH2  0   0.196  33.4604  58.7314  36.1151
 WZP  H9   H  HCH1  0   0.188  32.3595  58.2104  33.7949
 WZP  H12  H  HCH3  0   0.235  32.1755  56.3048  35.3438
 WZP  H10  H  HCH3  0   0.222  30.4332  56.5570  35.4990
 WZP  H11  H  HCH3  0   0.236  31.1317  56.0303  33.9666
 WZP  H21  H  HCH3  0   0.227  35.5829  62.2021  40.4552
 WZP  H22  H  HCH3  0   0.222  35.4427  63.3120  39.0940
 WZP  H20  H  HCH3  0   0.230  34.0854  63.0911  40.1985
 WZP  H14  H  HCH3  0   0.233  30.3524  59.4114  32.9414
 WZP  H15  H  HCH3  0   0.231  30.1966  57.6941  32.6489
 WZP  H13  H  HCH3  0   0.220  29.3147  58.4355  33.9854
 WZP  H16  H  HCH1  0   0.255  33.9185  60.7064  39.5157
 WZP  H18  H  HCH3  0   0.239  36.2905  60.3631  38.8762
 WZP  H19  H  HCH3  0   0.240  35.2408  59.8446  37.5618
 WZP  H17  H  HCH3  0   0.230  36.0766  61.3934  37.4617
 WZP  H6   H  HCH2  0   0.243  31.3590  59.5047  38.1896
 WZP  H5   H  HCH2  0   0.266  33.0886  59.3343  38.4455
 WZP  H1   H  HCH2  0   0.194  32.6474  60.5570  34.6143
 WZP  H2   H  HCH2  0   0.246  30.9080  60.7274  34.3727
 WZP  H4   H  HCH2  0   0.262  31.7548  62.3965  35.9485
 WZP  H3   H  HCH2  0   0.235  30.5436  61.3449  36.6832

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
 WZP  C7   C5   single  1.527  0.020  1.527
 WZP  C5   C6   single  1.526  0.020  1.526
 WZP  C5   N2   single  1.466  0.020  1.466
 WZP  C1   N2   single  1.453  0.020  1.453
 WZP  C1   C2   single  1.519  0.020  1.519
 WZP  N2   C4   single  1.452  0.020  1.452
 WZP  C2   N1   single  1.449  0.020  1.449
 WZP  C4   C3   single  1.520  0.020  1.520
 WZP  O1   C8   double  1.225  0.020  1.225
 WZP  N1   C8   single  1.353  0.020  1.353
 WZP  N1   C3   single  1.448  0.020  1.448
 WZP  C8   C9   single  1.524  0.020  1.524
 WZP  C10  C9   single  1.532  0.020  1.532
 WZP  C9   C11  single  1.523  0.020  1.523
 WZP  C4   H8   single  0.970  0.020  1.090
 WZP  C4   H7   single  0.970  0.020  1.090
 WZP  C5   H9   single  0.970  0.020  1.090
 WZP  C6   H12  single  0.970  0.020  1.090
 WZP  C6   H10  single  0.970  0.020  1.090
 WZP  C6   H11  single  0.970  0.020  1.090
 WZP  C11  H21  single  0.970  0.020  1.090
 WZP  C11  H22  single  0.970  0.020  1.090
 WZP  C11  H20  single  0.970  0.020  1.090
 WZP  C7   H14  single  0.970  0.020  1.090
 WZP  C7   H15  single  0.970  0.020  1.090
 WZP  C7   H13  single  0.970  0.020  1.090
 WZP  C9   H16  single  0.970  0.020  1.090
 WZP  C10  H18  single  0.970  0.020  1.090
 WZP  C10  H19  single  0.970  0.020  1.090
 WZP  C10  H17  single  0.970  0.020  1.090
 WZP  C3   H6   single  0.970  0.020  1.090
 WZP  C3   H5   single  0.970  0.020  1.090
 WZP  C1   H1   single  0.970  0.020  1.090
 WZP  C1   H2   single  0.970  0.020  1.090
 WZP  C2   H4   single  0.970  0.020  1.090
 WZP  C2   H3   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
 WZP  H7   C4   H8   107.30  3.000
 WZP  H7   C4   C3   109.11  3.000
 WZP  H8   C4   C3   106.88  3.000
 WZP  H7   C4   N2   111.93  3.000
 WZP  H8   C4   N2   110.24  3.000
 WZP  C3   C4   N2   111.17  3.000
 WZP  H9   C5   N2   109.94  3.000
 WZP  H9   C5   C7   108.05  3.000
 WZP  N2   C5   C7   110.82  3.000
 WZP  H9   C5   C6   107.71  3.000
 WZP  N2   C5   C6   111.63  3.000
 WZP  C7   C5   C6   108.57  3.000
 WZP  H11  C6   H10  107.95  3.000
 WZP  H11  C6   H12  106.87  3.000
 WZP  H10  C6   H12  108.26  3.000
 WZP  H11  C6   C5   109.62  3.000
 WZP  H10  C6   C5   110.74  3.000
 WZP  H12  C6   C5   113.21  3.000
 WZP  H20  C11  H22  108.04  3.000
 WZP  H20  C11  H21  107.64  3.000
 WZP  H22  C11  H21  107.85  3.000
 WZP  H20  C11  C9   111.80  3.000
 WZP  H22  C11  C9   111.83  3.000
 WZP  H21  C11  C9   109.52  3.000
 WZP  H13  C7   H15  107.94  3.000
 WZP  H13  C7   H14  108.16  3.000
 WZP  H15  C7   H14  106.77  3.000
 WZP  H13  C7   C5   110.32  3.000
 WZP  H15  C7   C5   109.91  3.000
 WZP  H14  C7   C5   113.52  3.000
 WZP  O1   C8   N1   121.50  3.000
 WZP  N1   C8   C9   118.13  3.000
 WZP  O1   C8   C9   120.34  3.000
 WZP  H16  C9   C10  108.48  3.000
 WZP  H16  C9   C8   110.04  3.000
 WZP  C10  C9   C8   109.14  3.000
 WZP  H16  C9   C11  107.29  3.000
 WZP  C10  C9   C11  110.85  3.000
 WZP  C8   C9   C11  111.00  3.000
 WZP  H17  C10  H19  107.79  3.000
 WZP  H17  C10  H18  107.86  3.000
 WZP  H19  C10  H18  107.65  3.000
 WZP  H17  C10  C9   110.63  3.000
 WZP  H19  C10  C9   112.55  3.000
 WZP  H18  C10  C9   110.18  3.000
 WZP  C2   N1   C3   111.63  3.000
 WZP  C3   N1   C8   127.09  3.000
 WZP  C2   N1   C8   121.27  3.000
 WZP  C1   N2   C5   112.50  3.000
 WZP  C1   N2   C4   108.79  3.000
 WZP  C5   N2   C4   113.46  3.000
 WZP  H5   C3   H6   107.33  3.000
 WZP  H5   C3   N1   111.59  3.000
 WZP  H6   C3   N1   108.97  3.000
 WZP  H5   C3   C4   108.82  3.000
 WZP  H6   C3   C4   109.01  3.000
 WZP  N1   C3   C4   111.02  3.000
 WZP  H2   C1   H1   107.10  3.000
 WZP  H2   C1   C2   107.33  3.000
 WZP  H1   C1   C2   109.11  3.000
 WZP  H2   C1   N2   110.18  3.000
 WZP  H1   C1   N2   111.55  3.000
 WZP  C2   C1   N2   111.39  3.000
 WZP  H3   C2   H4   107.94  3.000
 WZP  H3   C2   C1   109.32  3.000
 WZP  H4   C2   C1   109.85  3.000
 WZP  H3   C2   N1   109.03  3.000
 WZP  H4   C2   N1   109.81  3.000
 WZP  C1   C2   N1   110.84  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
 WZP  CONST_01  C2   N1   C8  C9    180.00   0.0  0
 WZP  CONST_02  C3   N1   C8  C9      0.00   0.0  0
 WZP  CONST_03  O1   C8   N1  C3    180.00   0.0  0
 WZP  CONST_04  O1   C8   N1  C2      0.00   0.0  0
 WZP  Var_01    C2   C1   N2  C4    -58.54  30.0  1
 WZP  Var_02    C2   N1   C3  C4     54.26  30.0  1
 WZP  Var_03    N2   C1   C2  N1     56.83  30.0  1
 WZP  Var_04    N2   C4   C3  N1    -56.91  30.0  1
 WZP  Var_05    C1   N2   C4  C3     58.43  30.0  1
 WZP  Var_06    C1   C2   N1  C3    -54.14  30.0  1
 WZP  Var_07    C7   C5   N2  C4    173.16  30.0  1
 WZP  Var_08    N1   C8   C9  C11  -154.96  30.0  2
 WZP  Var_09    H14  C7   C5  N2     65.77  30.0  3
 WZP  Var_10    H12  C6   C5  N2    -68.76  30.0  3
 WZP  Var_11    H18  C10  C9  C11    57.15  30.0  3
 WZP  Var_12    H21  C11  C9  C8    177.90  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
 WZP  plan-1  C8  0.020
 WZP  plan-1  C9  0.020
 WZP  plan-1  N1  0.020
 WZP  plan-1  C3  0.020
 WZP  plan-1  C2  0.020
 WZP  plan-1  O1  0.020

