# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 01:55:09 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
#
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
 EVU  EVU  4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one  ligand  40  21  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EVU
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
 EVU  N1   N  NT    0  -0.519  50.4127  -16.2138  -93.3099
 EVU  N3   N  NH2   0  -0.792  47.7776  -10.3228  -91.7798
 EVU  C4   C  CH2   0  -0.249  52.6095  -15.2630  -93.3381
 EVU  C5   C  CH2   0  -0.343  51.7901  -16.4971  -93.6465
 EVU  C6   C  CR16  0  -0.251  48.4974  -13.9504  -93.8848
 EVU  C7   C  CR6   0   0.005  47.7570  -15.0796  -93.5268
 EVU  C8   C  CR16  0  -0.277  46.6536  -14.9031  -92.6956
 EVU  C10  C  CR6   0   0.085  47.0378  -12.5176  -92.5916
 EVU  C13  C  CR16  0  -0.309  47.1048  -17.1938  -94.6338
 EVU  C15  C  CR16  0  -0.260  48.6579  -18.9489  -95.1102
 EVU  C17  C  CH2   0  -0.342  46.6294  -11.1472  -92.1152
 EVU  C1   C  CR6   0   0.290  49.4031  -16.9585  -93.9425
 EVU  C2   C  CH2   0  -0.412  50.2555  -16.0485  -91.8788
 EVU  C3   C  C     0   0.509  51.2455  -15.0767  -91.2728
 EVU  N2   N  NH1   0  -0.620  52.3328  -14.7889  -91.9977
 EVU  O1   O  O     0  -0.509  51.0555  -14.6272  -90.1493
 EVU  C9   C  CR16  0  -0.300  46.3039  -13.6416  -92.2322
 EVU  C11  C  CR16  0  -0.273  48.1418  -12.6938  -93.4254
 EVU  C12  C  CR6   0   0.061  48.1011  -16.4285  -94.0317
 EVU  C14  C  CR16  0  -0.260  47.3694  -18.4438  -95.1751
 EVU  C16  C  CR16  0  -0.322  49.6595  -18.2166  -94.4883
 EVU  H1   H  HNH2  0   0.353  47.4635   -9.3852  -91.5656
 EVU  H2   H  HNH2  0   0.343  48.2100  -10.6728  -90.9339
 EVU  H4   H  HCH2  0   0.253  53.6717  -15.4963  -93.4164
 EVU  H5   H  HCH2  0   0.240  52.3868  -14.4821  -94.0700
 EVU  H6   H  HCH2  0   0.227  52.1866  -17.3651  -93.0981
 EVU  H7   H  HCH2  0   0.270  51.8795  -16.7100  -94.7113
 EVU  H8   H  HCR6  0   0.243  49.3576  -14.0568  -94.5320
 EVU  H9   H  HCR6  0   0.248  46.0705  -15.7632  -92.3881
 EVU  H10  H  HCR6  0   0.252  46.1051  -16.7829  -94.7082
 EVU  H11  H  HCR6  0   0.256  48.8889  -19.9199  -95.5287
 EVU  H12  H  HCH2  0   0.239  46.0861  -10.6455  -92.9219
 EVU  H13  H  HCH2  0   0.214  45.9072  -11.2624  -91.2959
 EVU  H14  H  HCH2  0   0.287  49.2582  -15.6815  -91.6401
 EVU  H15  H  HCH2  0   0.259  50.3769  -17.0044  -91.3427
 EVU  H16  H  HNH1  0   0.399  52.9807  -14.1279  -91.5946
 EVU  H17  H  HCR6  0   0.245  45.4504  -13.5374  -91.5721
 EVU  H18  H  HCR6  0   0.243  48.7318  -11.8335  -93.7149
 EVU  H19  H  HCR6  0   0.253  46.5786  -19.0072  -95.6525
 EVU  H20  H  HCR6  0   0.267  50.6520  -18.6420  -94.4183

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
 EVU  C14  C15  aromatic  1.386  0.020  1.386
 EVU  C14  C13  aromatic  1.388  0.020  1.388
 EVU  C15  C16  aromatic  1.388  0.020  1.388
 EVU  C13  C12  aromatic  1.393  0.020  1.393
 EVU  C16  C1   aromatic  1.395  0.020  1.395
 EVU  C12  C1   aromatic  1.409  0.020  1.409
 EVU  C12  C7   single    1.481  0.020  1.481
 EVU  C1   N1   single    1.405  0.020  1.405
 EVU  C6   C7   aromatic  1.397  0.020  1.397
 EVU  C6   C11  aromatic  1.384  0.020  1.384
 EVU  C5   N1   single    1.446  0.020  1.446
 EVU  C5   C4   single    1.513  0.020  1.513
 EVU  C7   C8   aromatic  1.393  0.020  1.393
 EVU  N1   C2   single    1.449  0.020  1.449
 EVU  C11  C10  aromatic  1.395  0.020  1.395
 EVU  C4   N2   single    1.448  0.020  1.448
 EVU  C8   C9   aromatic  1.389  0.020  1.389
 EVU  C10  C9   aromatic  1.390  0.020  1.390
 EVU  C10  C17  single    1.507  0.020  1.507
 EVU  N3   C17  single    1.453  0.020  1.453
 EVU  C2   C3   single    1.514  0.020  1.514
 EVU  N2   C3   single    1.338  0.020  1.338
 EVU  C3   O1   double    1.225  0.020  1.225
 EVU  N3   H1   single    0.890  0.020  1.040
 EVU  N3   H2   single    0.890  0.020  1.040
 EVU  C4   H4   single    0.970  0.020  1.090
 EVU  C4   H5   single    0.970  0.020  1.090
 EVU  C5   H6   single    0.970  0.020  1.090
 EVU  C5   H7   single    0.970  0.020  1.090
 EVU  C6   H8   single    0.930  0.020  1.080
 EVU  C8   H9   single    0.930  0.020  1.080
 EVU  C13  H10  single    0.930  0.020  1.080
 EVU  C15  H11  single    0.930  0.020  1.080
 EVU  C17  H12  single    0.970  0.020  1.090
 EVU  C17  H13  single    0.970  0.020  1.090
 EVU  C2   H14  single    0.970  0.020  1.090
 EVU  C2   H15  single    0.970  0.020  1.090
 EVU  N2   H16  single    0.860  0.020  1.020
 EVU  C9   H17  single    0.930  0.020  1.080
 EVU  C11  H18  single    0.930  0.020  1.080
 EVU  C14  H19  single    0.930  0.020  1.080
 EVU  C16  H20  single    0.930  0.020  1.080

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
 EVU  C2   N1   C1   115.28  3.000
 EVU  C2   N1   C5   110.83  3.000
 EVU  C1   N1   C5   118.42  3.000
 EVU  H2   N3   H1   106.03  3.000
 EVU  H2   N3   C17  109.52  3.000
 EVU  H1   N3   C17  109.23  3.000
 EVU  H5   C4   H4   107.65  3.000
 EVU  H5   C4   N2   110.29  3.000
 EVU  H4   C4   N2   108.82  3.000
 EVU  H5   C4   C5   109.62  3.000
 EVU  H4   C4   C5   109.78  3.000
 EVU  N2   C4   C5   110.62  3.000
 EVU  H7   C5   H6   107.66  3.000
 EVU  H7   C5   C4   108.31  3.000
 EVU  H6   C5   C4   110.28  3.000
 EVU  H7   C5   N1   110.11  3.000
 EVU  H6   C5   N1   112.44  3.000
 EVU  C4   C5   N1   107.98  3.000
 EVU  H8   C6   C11  119.47  3.000
 EVU  H8   C6   C7   119.69  3.000
 EVU  C11  C6   C7   120.83  3.000
 EVU  C12  C7   C8   120.20  3.000
 EVU  C8   C7   C6   118.06  3.000
 EVU  C12  C7   C6   121.72  3.000
 EVU  H9   C8   C9   119.40  3.000
 EVU  H9   C8   C7   119.68  3.000
 EVU  C9   C8   C7   120.92  3.000
 EVU  C11  C10  C9   118.07  3.000
 EVU  C9   C10  C17  120.70  3.000
 EVU  C11  C10  C17  121.22  3.000
 EVU  H10  C13  C14  119.39  3.000
 EVU  H10  C13  C12  118.76  3.000
 EVU  C14  C13  C12  121.81  3.000
 EVU  H11  C15  C16  119.52  3.000
 EVU  H11  C15  C14  120.49  3.000
 EVU  C16  C15  C14  119.99  3.000
 EVU  H13  C17  H12  105.76  3.000
 EVU  H13  C17  C10  108.59  3.000
 EVU  H12  C17  C10  108.56  3.000
 EVU  H13  C17  N3   114.02  3.000
 EVU  H12  C17  N3   107.60  3.000
 EVU  C10  C17  N3   112.01  3.000
 EVU  C16  C1   C12  118.98  3.000
 EVU  C12  C1   N1   119.56  3.000
 EVU  C16  C1   N1   121.47  3.000
 EVU  H15  C2   H14  106.65  3.000
 EVU  H15  C2   C3   106.85  3.000
 EVU  H14  C2   C3   107.14  3.000
 EVU  H15  C2   N1   111.67  3.000
 EVU  H14  C2   N1   110.75  3.000
 EVU  C3   C2   N1   113.42  3.000
 EVU  O1   C3   N2   122.96  3.000
 EVU  O1   C3   C2   120.08  3.000
 EVU  N2   C3   C2   116.92  3.000
 EVU  H16  N2   C3   116.49  3.000
 EVU  H16  N2   C4   117.47  3.000
 EVU  C3   N2   C4   125.88  3.000
 EVU  H17  C9   C10  119.71  3.000
 EVU  H17  C9   C8   119.26  3.000
 EVU  C10  C9   C8   121.03  3.000
 EVU  H18  C11  C10  119.40  3.000
 EVU  H18  C11  C6   119.51  3.000
 EVU  C10  C11  C6   121.09  3.000
 EVU  C1   C12  C13  118.79  3.000
 EVU  C1   C12  C7   122.41  3.000
 EVU  C13  C12  C7   118.79  3.000
 EVU  H19  C14  C15  120.70  3.000
 EVU  H19  C14  C13  120.12  3.000
 EVU  C15  C14  C13  119.17  3.000
 EVU  H20  C16  C1   119.85  3.000
 EVU  H20  C16  C15  118.91  3.000
 EVU  C1   C16  C15  121.23  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
 EVU  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 EVU  CONST_04  C9   C10  C11  C6     0.00   0.0  0
 EVU  CONST_05  C14  C13  C12  C7   180.00   0.0  0
 EVU  CONST_06  C16  C1   C12  C7   180.00   0.0  0
 EVU  CONST_07  C10  C11  C6   C7     0.00   0.0  0
 EVU  CONST_08  C10  C9   C8   C7     0.00   0.0  0
 EVU  CONST_11  C11  C6   C7   C8     0.00   0.0  0
 EVU  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 EVU  CONST_13  C16  C15  C14  C13    0.00   0.0  0
 EVU  CONST_14  C16  C1   C12  C13    0.00   0.0  0
 EVU  CONST_15  C12  C13  C14  C15    0.00   0.0  0
 EVU  CONST_16  C12  C1   C16  C15    0.00   0.0  0
 EVU  CONST_17  C14  C15  C16  C1     0.00   0.0  0
 EVU  CONST_18  C14  C13  C12  C1     0.00   0.0  0
 EVU  CONST_19  C12  C7   C8   C9   180.00   0.0  0
 EVU  CONST_20  C12  C7   C6   C11  180.00   0.0  0
 EVU  CONST_21  C15  C16  C1   N1   180.00   0.0  0
 EVU  CONST_22  C13  C12  C1   N1   180.00   0.0  0
 EVU  CONST_23  C7   C12  C1   N1     0.00   0.0  0
 EVU  CONST_24  C2   C3   N2   C4     0.00   0.0  0
 EVU  CONST_25  C17  C10  C11  C6   180.00   0.0  0
 EVU  CONST_26  C17  C10  C9   C8   180.00   0.0  0
 EVU  CONST_27  O1   C3   N2   C4   180.00   0.0  0
 EVU  CONST_28  H20  C16  C1   N1     0.00   0.0  0
 EVU  CONST_29  H9   C8   C7   C6   180.00   0.0  0
 EVU  CONST_30  H10  C13  C12  C7     0.00   0.0  0
 EVU  CONST_31  H18  C11  C6   C7   180.00   0.0  0
 EVU  CONST_32  H17  C9   C8   C7   180.00   0.0  0
 EVU  CONST_33  H8   C6   C7   C8   180.00   0.0  0
 EVU  CONST_34  H11  C15  C14  C13  180.00   0.0  0
 EVU  CONST_35  H19  C14  C13  C12  180.00   0.0  0
 EVU  CONST_36  H16  N2   C3   C2   180.00   0.0  0
 EVU  Var_01    N2   C4   C5   N1    50.17  30.0  1
 EVU  Var_02    N2   C3   C2   N1   -17.91  30.0  1
 EVU  Var_03    C1   N1   C5   C4   156.35  30.0  1
 EVU  Var_04    C16  C1   N1   C5    22.87  30.0  2
 EVU  Var_05    C3   C2   N1   C5    50.51  30.0  1
 EVU  Var_06    C3   N2   C4   C5   -20.25  30.0  1
 EVU  Var_07    C11  C10  C17  N3   -39.68  30.0  1
 EVU  Var_08    H1   N3   C17  C10  173.75  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
 EVU  plan-1  C6   0.020
 EVU  plan-1  C7   0.020
 EVU  plan-1  C8   0.020
 EVU  plan-1  C10  0.020
 EVU  plan-1  C17  0.020
 EVU  plan-1  C9   0.020
 EVU  plan-1  C11  0.020
 EVU  plan-1  C12  0.020
 EVU  plan-1  H8   0.020
 EVU  plan-1  H9   0.020
 EVU  plan-1  H17  0.020
 EVU  plan-1  H18  0.020
 EVU  plan-2  N1   0.020
 EVU  plan-2  C7   0.020
 EVU  plan-2  C13  0.020
 EVU  plan-2  C15  0.020
 EVU  plan-2  C1   0.020
 EVU  plan-2  C12  0.020
 EVU  plan-2  C14  0.020
 EVU  plan-2  C16  0.020
 EVU  plan-2  H10  0.020
 EVU  plan-2  H11  0.020
 EVU  plan-2  H19  0.020
 EVU  plan-2  H20  0.020
 EVU  plan-3  C4   0.020
 EVU  plan-3  C2   0.020
 EVU  plan-3  C3   0.020
 EVU  plan-3  N2   0.020
 EVU  plan-3  O1   0.020
 EVU  plan-3  H16  0.020

