# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:26:27 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
#
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
 7V7  7V7  N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide  ligand  53  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7V7
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
 7V7  C10   C  CH2   0  -0.295   0.9140   0.4262   0.8278
 7V7  C13   C  CH2   0  -0.531   3.8555  -0.4404   0.5099
 7V7  C15   C  CR16  0  -0.307   5.7490   1.1989   0.7473
 7V7  C17   C  CR16  0  -0.273   7.8820   0.8436  -0.3087
 7V7  C20   C  CR6   0   0.236  -3.7467   0.5458  -0.0720
 7V7  C21   C  CR16  0  -0.254  -4.1149   1.3507   0.9998
 7V7  C22   C  CR16  0  -0.258  -5.0667   2.3459   0.8250
 7V7  C24   C  CR16  0  -0.258  -5.2806   1.7393  -1.4914
 7V7  C03   C  CH2   0  -0.581  -4.5224  -2.0447   0.6071
 7V7  C04   C  CH3   0  -0.655  -4.7765  -3.5012   0.9545
 7V7  C06   C  CH1   0  -0.087  -1.3545   0.0060  -0.1113
 7V7  C07   C  CH2   0  -0.429  -0.6813  -0.6111  -1.3325
 7V7  C08   C  CH2   0  -0.287   0.7141  -0.0275  -1.5052
 7V7  C11   C  CH2   0  -0.430  -0.4691  -0.1370   1.1223
 7V7  C14   C  CR6   0   0.129   5.2714  -0.0113   0.2462
 7V7  C16   C  CR16  0  -0.240   7.0417   1.6250   0.4746
 7V7  C18   C  CR16  0  -0.240   7.4181  -0.3637  -0.8145
 7V7  C19   C  CR16  0  -0.311   6.1235  -0.7849  -0.5388
 7V7  C23   C  CR16  0  -0.250  -5.6515   2.5410  -0.4197
 7V7  C25   C  CR16  0  -0.254  -4.3274   0.7450  -1.3195
 7V7  N05   N  NT    0  -0.551  -2.7389  -0.4457   0.0938
 7V7  N09   N  NT    0  -0.422   1.5197  -0.2357  -0.3146
 7V7  O01   O  O     0  -0.492  -2.1992  -2.6026   0.4918
 7V7  H102  H  HCH2  0   0.189   0.8426   1.5168   0.6609
 7V7  H101  H  HCH2  0   0.244   1.5449   0.2890   1.7071
 7V7  H131  H  HCH2  0   0.247   3.5714  -0.1412   1.5212
 7V7  H132  H  HCH2  0   0.242   3.7717  -1.5285   0.4650
 7V7  H171  H  HCR6  0   0.253   8.8921   1.1703  -0.5195
 7V7  H211  H  HCR6  0   0.261  -3.6594   1.1927   1.9697
 7V7  H221  H  HCR6  0   0.262  -5.3520   2.9693   1.6624
 7V7  H241  H  HCR6  0   0.262  -5.7328   1.8871  -2.4634
 7V7  H031  H  HCH2  0   0.266  -4.9106  -1.3965   1.3976
 7V7  H032  H  HCH2  0   0.267  -5.0834  -1.7696  -0.2895
 7V7  H043  H  HCH3  0   0.231  -5.8435  -3.6611   1.1069
 7V7  H041  H  HCH3  0   0.226  -4.4512  -4.1697   0.1583
 7V7  H042  H  HCH3  0   0.226  -4.2623  -3.7950   1.8687
 7V7  H061  H  HCH1  0   0.245  -1.4434   1.0786  -0.3090
 7V7  H072  H  HCH2  0   0.235  -0.6097  -1.6927  -1.2225
 7V7  H071  H  HCH2  0   0.233  -1.2718  -0.4045  -2.2284
 7V7  H082  H  HCH2  0   0.240   1.2037  -0.5123  -2.3525
 7V7  H081  H  HCH2  0   0.187   0.6351   1.0449  -1.7596
 7V7  H112  H  HCH2  0   0.236  -0.3777  -1.1829   1.4139
 7V7  H111  H  HCH2  0   0.234  -0.9086   0.4055   1.9631
 7V7  H161  H  HCR6  0   0.253   7.3936   2.5660   0.8777
 7V7  H181  H  HCR6  0   0.253   8.0657  -0.9805  -1.4245
 7V7  H191  H  HCR6  0   0.246   5.7739  -1.7311  -0.9358
 7V7  H231  H  HCR6  0   0.261  -6.3944   3.3162  -0.5529
 7V7  H251  H  HCR6  0   0.261  -4.0362   0.1148  -2.1511
 7V7  C12   C  CH2   0  -0.252   2.8983   0.1658  -0.5191
 7V7  C02   C  C     0   0.554  -3.0519  -1.7339   0.3924
 7V7  H151  H  HCR6  0   0.246   5.1010   1.8117   1.3637
 7V7  H122  H  HCH2  0   0.197   3.0109   1.2637  -0.5251
 7V7  H121  H  HCH2  0   0.236   3.2099  -0.1803  -1.5085

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
 7V7  C16  C17   aromatic  1.389  0.020  1.389
 7V7  C16  C15   aromatic  1.388  0.020  1.388
 7V7  C17  C18   aromatic  1.389  0.020  1.389
 7V7  C15  C14   aromatic  1.394  0.020  1.394
 7V7  C18  C19   aromatic  1.389  0.020  1.389
 7V7  C14  C19   aromatic  1.393  0.020  1.393
 7V7  C14  C13   single    1.503  0.020  1.503
 7V7  C12  C13   single    1.531  0.020  1.531
 7V7  C12  N09   single    1.450  0.020  1.450
 7V7  C08  N09   single    1.453  0.020  1.453
 7V7  C08  C07   single    1.522  0.020  1.522
 7V7  N09  C10   single    1.453  0.020  1.453
 7V7  C10  C11   single    1.522  0.020  1.522
 7V7  O01  C02   double    1.221  0.020  1.221
 7V7  C07  C06   single    1.525  0.020  1.525
 7V7  C06  C11   single    1.525  0.020  1.525
 7V7  C06  N05   single    1.471  0.020  1.471
 7V7  C02  N05   single    1.359  0.020  1.359
 7V7  C02  C03   single    1.518  0.020  1.518
 7V7  N05  C20   single    1.423  0.020  1.423
 7V7  C04  C03   single    1.519  0.020  1.519
 7V7  C20  C21   aromatic  1.390  0.020  1.390
 7V7  C20  C25   aromatic  1.390  0.020  1.390
 7V7  C21  C22   aromatic  1.388  0.020  1.388
 7V7  C25  C24   aromatic  1.388  0.020  1.388
 7V7  C22  C23   aromatic  1.389  0.020  1.389
 7V7  C24  C23   aromatic  1.389  0.020  1.389
 7V7  C10  H102  single    0.970  0.020  1.090
 7V7  C10  H101  single    0.970  0.020  1.090
 7V7  C13  H131  single    0.970  0.020  1.090
 7V7  C13  H132  single    0.970  0.020  1.090
 7V7  C15  H151  single    0.930  0.020  1.080
 7V7  C17  H171  single    0.930  0.020  1.080
 7V7  C21  H211  single    0.930  0.020  1.080
 7V7  C22  H221  single    0.930  0.020  1.080
 7V7  C24  H241  single    0.930  0.020  1.080
 7V7  C03  H031  single    0.970  0.020  1.090
 7V7  C03  H032  single    0.970  0.020  1.090
 7V7  C04  H043  single    0.970  0.020  1.090
 7V7  C04  H041  single    0.970  0.020  1.090
 7V7  C04  H042  single    0.970  0.020  1.090
 7V7  C06  H061  single    0.970  0.020  1.090
 7V7  C07  H072  single    0.970  0.020  1.090
 7V7  C07  H071  single    0.970  0.020  1.090
 7V7  C08  H082  single    0.970  0.020  1.090
 7V7  C08  H081  single    0.970  0.020  1.090
 7V7  C11  H112  single    0.970  0.020  1.090
 7V7  C11  H111  single    0.970  0.020  1.090
 7V7  C12  H122  single    0.970  0.020  1.090
 7V7  C12  H121  single    0.970  0.020  1.090
 7V7  C16  H161  single    0.930  0.020  1.080
 7V7  C18  H181  single    0.930  0.020  1.080
 7V7  C19  H191  single    0.930  0.020  1.080
 7V7  C23  H231  single    0.930  0.020  1.080
 7V7  C25  H251  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
 7V7  H101  C10  H102  106.45  3.000
 7V7  H101  C10  N09   109.60  3.000
 7V7  H102  C10  N09   110.96  3.000
 7V7  H101  C10  C11   108.84  3.000
 7V7  H102  C10  C11   109.61  3.000
 7V7  N09   C10  C11   111.25  3.000
 7V7  H132  C13  H131  106.92  3.000
 7V7  H132  C13  C14   110.46  3.000
 7V7  H131  C13  C14   109.23  3.000
 7V7  H132  C13  C12   108.60  3.000
 7V7  H131  C13  C12   110.57  3.000
 7V7  C14   C13  C12   110.99  3.000
 7V7  H151  C15  C16   119.65  3.000
 7V7  H151  C15  C14   119.36  3.000
 7V7  C16   C15  C14   120.99  3.000
 7V7  H171  C17  C18   120.21  3.000
 7V7  H171  C17  C16   120.30  3.000
 7V7  C18   C17  C16   119.49  3.000
 7V7  N05   C20  C25   120.00  3.000
 7V7  C25   C20  C21   119.88  3.000
 7V7  N05   C20  C21   120.07  3.000
 7V7  H211  C21  C22   120.38  3.000
 7V7  H211  C21  C20   119.64  3.000
 7V7  C22   C21  C20   119.98  3.000
 7V7  H221  C22  C23   120.10  3.000
 7V7  H221  C22  C21   119.75  3.000
 7V7  C23   C22  C21   120.15  3.000
 7V7  H241  C24  C25   119.74  3.000
 7V7  H241  C24  C23   120.17  3.000
 7V7  C25   C24  C23   120.08  3.000
 7V7  H032  C03  H031  105.17  3.000
 7V7  H032  C03  C04   110.07  3.000
 7V7  H031  C03  C04   110.10  3.000
 7V7  H032  C03  C02   109.25  3.000
 7V7  H031  C03  C02   108.94  3.000
 7V7  C04   C03  C02   113.00  3.000
 7V7  H042  C04  H041  107.88  3.000
 7V7  H042  C04  H043  107.78  3.000
 7V7  H041  C04  H043  107.73  3.000
 7V7  H042  C04  C03   111.82  3.000
 7V7  H041  C04  C03   111.80  3.000
 7V7  H043  C04  C03   109.67  3.000
 7V7  H061  C06  N05   104.47  3.000
 7V7  H061  C06  C11   106.57  3.000
 7V7  N05   C06  C11   113.88  3.000
 7V7  H061  C06  C07   106.73  3.000
 7V7  N05   C06  C07   113.76  3.000
 7V7  C11   C06  C07   110.70  3.000
 7V7  H071  C07  H072  107.82  3.000
 7V7  H071  C07  C08   109.26  3.000
 7V7  H072  C07  C08   109.38  3.000
 7V7  H071  C07  C06   109.97  3.000
 7V7  H072  C07  C06   110.48  3.000
 7V7  C08   C07  C06   109.90  3.000
 7V7  H081  C08  H082  106.52  3.000
 7V7  H081  C08  N09   111.56  3.000
 7V7  H082  C08  N09   108.89  3.000
 7V7  H081  C08  C07   109.43  3.000
 7V7  H082  C08  C07   109.19  3.000
 7V7  N09   C08  C07   111.12  3.000
 7V7  H111  C11  H112  107.72  3.000
 7V7  H111  C11  C06   110.01  3.000
 7V7  H112  C11  C06   110.80  3.000
 7V7  H111  C11  C10   109.31  3.000
 7V7  H112  C11  C10   109.31  3.000
 7V7  C06   C11  C10   109.65  3.000
 7V7  C19   C14  C15   118.36  3.000
 7V7  C19   C14  C13   121.11  3.000
 7V7  C15   C14  C13   120.50  3.000
 7V7  H161  C16  C17   120.15  3.000
 7V7  H161  C16  C15   119.76  3.000
 7V7  C17   C16  C15   120.09  3.000
 7V7  H181  C18  C19   119.78  3.000
 7V7  H181  C18  C17   120.05  3.000
 7V7  C19   C18  C17   120.17  3.000
 7V7  H191  C19  C18   119.51  3.000
 7V7  H191  C19  C14   119.59  3.000
 7V7  C18   C19  C14   120.90  3.000
 7V7  H231  C23  C24   120.13  3.000
 7V7  H231  C23  C22   120.00  3.000
 7V7  C24   C23  C22   119.87  3.000
 7V7  H251  C25  C24   120.41  3.000
 7V7  H251  C25  C20   119.54  3.000
 7V7  C24   C25  C20   120.04  3.000
 7V7  C06   N05  C02   122.59  3.000
 7V7  C02   N05  C20   121.52  3.000
 7V7  C06   N05  C20   115.87  3.000
 7V7  C12   N09  C08   111.83  3.000
 7V7  C08   N09  C10   110.37  3.000
 7V7  C12   N09  C10   112.40  3.000
 7V7  H121  C12  H122  106.31  3.000
 7V7  H121  C12  N09   108.11  3.000
 7V7  H122  C12  N09   111.91  3.000
 7V7  H121  C12  C13   107.75  3.000
 7V7  H122  C12  C13   109.51  3.000
 7V7  N09   C12  C13   112.95  3.000
 7V7  O01   C02  N05   122.09  3.000
 7V7  N05   C02  C03   116.63  3.000
 7V7  O01   C02  C03   121.27  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
 7V7  CONST_01  C18   C17  C16  C15    0.00   0.0  0
 7V7  CONST_02  C18   C19  C14  C15    0.00   0.0  0
 7V7  CONST_03  C14   C15  C16  C17    0.00   0.0  0
 7V7  CONST_04  C14   C19  C18  C17    0.00   0.0  0
 7V7  CONST_05  C23   C22  C21  C20    0.00   0.0  0
 7V7  CONST_06  C23   C24  C25  C20    0.00   0.0  0
 7V7  CONST_07  C24   C25  C20  C21    0.00   0.0  0
 7V7  CONST_08  C24   C23  C22  C21    0.00   0.0  0
 7V7  CONST_09  C25   C20  C21  C22    0.00   0.0  0
 7V7  CONST_10  C25   C24  C23  C22    0.00   0.0  0
 7V7  CONST_11  C19   C18  C17  C16    0.00   0.0  0
 7V7  CONST_12  C19   C14  C15  C16    0.00   0.0  0
 7V7  CONST_13  C16   C15  C14  C13  180.00   0.0  0
 7V7  CONST_14  C18   C19  C14  C13  180.00   0.0  0
 7V7  CONST_15  N05   C20  C21  C22  180.00   0.0  0
 7V7  CONST_16  N05   C20  C25  C24  180.00   0.0  0
 7V7  CONST_19  H171  C17  C16  C15  180.00   0.0  0
 7V7  CONST_20  H191  C19  C14  C15  180.00   0.0  0
 7V7  CONST_21  H151  C15  C16  C17  180.00   0.0  0
 7V7  CONST_22  H221  C22  C21  C20  180.00   0.0  0
 7V7  CONST_23  H241  C24  C25  C20  180.00   0.0  0
 7V7  CONST_24  H251  C25  C20  C21  180.00   0.0  0
 7V7  CONST_25  H231  C23  C22  C21  180.00   0.0  0
 7V7  CONST_26  H161  C16  C15  C14  180.00   0.0  0
 7V7  CONST_27  H181  C18  C19  C14  180.00   0.0  0
 7V7  CONST_28  H211  C21  C22  C23  180.00   0.0  0
 7V7  CONST_31  O01   C02  N05  C20  180.00   0.0  0
 7V7  CONST_32  C03   C02  N05  C20    0.00   0.0  0
 7V7  CONST_33  C06   N05  C02  C03  180.00   0.0  0
 7V7  CONST_34  O01   C02  N05  C06    0.00   0.0  0
 7V7  Var_01    C07   C08  N09  C10  -61.13  30.0  1
 7V7  Var_02    N09   C08  C07  C06   57.11  30.0  1
 7V7  Var_03    N09   C10  C11  C06  -57.38  30.0  1
 7V7  Var_04    C11   C10  N09  C08   61.39  30.0  1
 7V7  Var_05    C13   C12  N09  C10   73.90  30.0  2
 7V7  Var_06    C12   C13  C14  C15   85.03  30.0  2
 7V7  Var_07    N09   C12  C13  C14  179.23  30.0  2
 7V7  Var_08    O01   C02  C03  C04    0.43  30.0  1
 7V7  Var_09    H043  C04  C03  C02  179.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7V7  chir_01  C06  C07  C11  N05  positiv

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
 7V7  plan-1  C20   0.020
 7V7  plan-1  C21   0.020
 7V7  plan-1  C22   0.020
 7V7  plan-1  C24   0.020
 7V7  plan-1  C23   0.020
 7V7  plan-1  C25   0.020
 7V7  plan-1  N05   0.020
 7V7  plan-1  H211  0.020
 7V7  plan-1  H221  0.020
 7V7  plan-1  H241  0.020
 7V7  plan-1  H231  0.020
 7V7  plan-1  H251  0.020
 7V7  plan-2  C13   0.020
 7V7  plan-2  C15   0.020
 7V7  plan-2  C17   0.020
 7V7  plan-2  C14   0.020
 7V7  plan-2  C16   0.020
 7V7  plan-2  C18   0.020
 7V7  plan-2  C19   0.020
 7V7  plan-2  H171  0.020
 7V7  plan-2  H161  0.020
 7V7  plan-2  H181  0.020
 7V7  plan-2  H191  0.020
 7V7  plan-2  H151  0.020
 7V7  plan-3  C20   0.020
 7V7  plan-3  C03   0.020
 7V7  plan-3  C06   0.020
 7V7  plan-3  N05   0.020
 7V7  plan-3  O01   0.020
 7V7  plan-3  C02   0.020

