# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 06:34:56 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1
#
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
 4PG  4PG  1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine  ligand  34  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4PG
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
 4PG  C1    C  C     0   0.519  -5.4968   0.0367   0.2554
 4PG  C2    C  CR6   0   0.325  -3.0541  -0.2478  -0.2408
 4PG  C3    C  CR16  0  -0.285  -2.4449   0.4554   0.7993
 4PG  C7    C  CR16  0  -0.296  -2.2760  -0.6185  -1.3387
 4PG  C9    C  C     0   0.374   2.0220  -0.3334   0.1215
 4PG  C10   C  CR6   0  -0.012   3.4962  -0.1152   0.1038
 4PG  C11   C  CR16  0  -0.270   4.0656   1.0705  -0.3606
 4PG  C12   C  CR16  0  -0.205   5.4427   1.2374  -0.3577
 4PG  C13   C  CR16  0  -0.222   6.2654   0.2206   0.1062
 4PG  C14   C  CR16  0  -0.213   5.7073  -0.9656   0.5692
 4PG  C15   C  CR16  0  -0.247   4.3328  -1.1313   0.5696
 4PG  N1    N  NH1   0  -0.736  -4.3907  -0.6525  -0.2014
 4PG  N2    N  NH2   0  -0.797  -5.2834   1.3353   0.6330
 4PG  N3    N  N     0  -0.630  -6.6629  -0.4813   0.3615
 4PG  C4    C  CR16  0  -0.273  -1.1024   0.7934   0.7178
 4PG  C5    C  CR6   0   0.188  -0.3223   0.4270  -0.3725
 4PG  C6    C  CR16  0  -0.265  -0.9313  -0.2940  -1.3942
 4PG  O1    O  O     0  -0.339   1.5529  -1.3590   0.5624
 4PG  H3    H  HCR6  0   0.266  -3.0089   0.7342   1.6781
 4PG  H7    H  HCR6  0   0.231  -2.7312  -1.1624  -2.1578
 4PG  H81   H  HCH2  0   0.271   1.3401   1.6842   0.1292
 4PG  H82   H  HCH2  0   0.271   1.4458   0.9741  -1.4584
 4PG  H11   H  HCR6  0   0.232   3.4479   1.8784  -0.7294
 4PG  H12   H  HCR6  0   0.244   5.8716   2.1621  -0.7197
 4PG  H13   H  HCR6  0   0.238   7.3398   0.3512   0.1068
 4PG  H14   H  HCR6  0   0.233   6.3455  -1.7614   0.9300
 4PG  H15   H  HCR6  0   0.256   3.9049  -2.0557   0.9334
 4PG  HN1   H  HNH1  0   0.366  -4.6061  -1.4847  -0.7270
 4PG  HN21  H  HNH2  0   0.373  -6.1351   1.8459   0.8020
 4PG  HN22  H  HNH2  0   0.369  -4.6023   1.8670   0.1138
 4PG  HN3   H  H     0   0.288  -6.6444  -1.4735   0.1563
 4PG  H4    H  HCR6  0   0.221  -0.6531   1.3423   1.5372
 4PG  H6    H  HCR6  0   0.221  -0.3536  -0.5987  -2.2590
 4PG  C8    C  CH2   0  -0.698   1.1347   0.7661  -0.4297

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
 4PG  N2   C1    single    1.369  0.020  1.369
 4PG  C7   C6    aromatic  1.384  0.020  1.384
 4PG  C7   C2    aromatic  1.396  0.020  1.396
 4PG  C1   N3    double    1.280  0.020  1.280
 4PG  C1   N1    single    1.381  0.020  1.381
 4PG  N1   C2    single    1.397  0.020  1.397
 4PG  O1   C9    double    1.211  0.020  1.211
 4PG  C6   C5    aromatic  1.391  0.020  1.391
 4PG  C2   C3    aromatic  1.395  0.020  1.395
 4PG  C9   C8    single    1.517  0.020  1.517
 4PG  C9   C10   single    1.490  0.020  1.490
 4PG  C5   C8    single    1.497  0.020  1.497
 4PG  C5   C4    aromatic  1.390  0.020  1.390
 4PG  C3   C4    aromatic  1.387  0.020  1.387
 4PG  C11  C10   aromatic  1.395  0.020  1.395
 4PG  C11  C12   aromatic  1.387  0.020  1.387
 4PG  C10  C15   aromatic  1.396  0.020  1.396
 4PG  C12  C13   aromatic  1.388  0.020  1.388
 4PG  C15  C14   aromatic  1.384  0.020  1.384
 4PG  C13  C14   aromatic  1.390  0.020  1.390
 4PG  C3   H3    single    0.930  0.020  1.080
 4PG  C7   H7    single    0.930  0.020  1.080
 4PG  C8   H81   single    0.970  0.020  1.090
 4PG  C8   H82   single    0.970  0.020  1.090
 4PG  C11  H11   single    0.930  0.020  1.080
 4PG  C12  H12   single    0.930  0.020  1.080
 4PG  C13  H13   single    0.930  0.020  1.080
 4PG  C14  H14   single    0.930  0.020  1.080
 4PG  C15  H15   single    0.930  0.020  1.080
 4PG  N1   HN1   single    0.860  0.020  1.020
 4PG  N2   HN21  single    0.890  0.020  1.040
 4PG  N2   HN22  single    0.890  0.020  1.040
 4PG  N3   HN3   single    0.890  0.020  1.040
 4PG  C4   H4    single    0.930  0.020  1.080
 4PG  C6   H6    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
 4PG  N3    C1   N2    120.19  3.000
 4PG  N3    C1   N1    123.70  3.000
 4PG  N2    C1   N1    116.09  3.000
 4PG  N1    C2   C7    118.59  3.000
 4PG  N1    C2   C3    122.86  3.000
 4PG  C7    C2   C3    118.47  3.000
 4PG  H3    C3   C4    119.35  3.000
 4PG  H3    C3   C2    120.54  3.000
 4PG  C4    C3   C2    120.11  3.000
 4PG  H7    C7   C6    119.70  3.000
 4PG  H7    C7   C2    119.59  3.000
 4PG  C6    C7   C2    120.71  3.000
 4PG  O1    C9   C10   120.77  3.000
 4PG  C10   C9   C8    117.92  3.000
 4PG  O1    C9   C8    121.32  3.000
 4PG  C15   C10  C11   119.01  3.000
 4PG  C15   C10  C9    118.83  3.000
 4PG  C11   C10  C9    122.15  3.000
 4PG  H11   C11  C12   118.54  3.000
 4PG  H11   C11  C10   121.01  3.000
 4PG  C12   C11  C10   120.45  3.000
 4PG  H12   C12  C13   120.21  3.000
 4PG  H12   C12  C11   119.72  3.000
 4PG  C13   C12  C11   120.07  3.000
 4PG  H13   C13  C14   120.08  3.000
 4PG  H13   C13  C12   120.02  3.000
 4PG  C14   C13  C12   119.90  3.000
 4PG  H14   C14  C15   119.83  3.000
 4PG  H14   C14  C13   120.12  3.000
 4PG  C15   C14  C13   120.05  3.000
 4PG  H15   C15  C14   119.68  3.000
 4PG  H15   C15  C10   119.80  3.000
 4PG  C14   C15  C10   120.51  3.000
 4PG  HN1   N1   C2    115.41  3.000
 4PG  HN1   N1   C1    114.43  3.000
 4PG  C2    N1   C1    129.12  3.000
 4PG  HN22  N2   HN21  112.98  3.000
 4PG  HN22  N2   C1    117.62  3.000
 4PG  HN21  N2   C1    113.29  3.000
 4PG  HN3   N3   C1    111.27  3.000
 4PG  H4    C4   C5    119.60  3.000
 4PG  H4    C4   C3    118.71  3.000
 4PG  C5    C4   C3    121.68  3.000
 4PG  C6    C5   C4    117.85  3.000
 4PG  C4    C5   C8    121.10  3.000
 4PG  C6    C5   C8    121.03  3.000
 4PG  H6    C6   C5    119.90  3.000
 4PG  H6    C6   C7    118.94  3.000
 4PG  C5    C6   C7    121.15  3.000
 4PG  H82   C8   H81   105.50  3.000
 4PG  H82   C8   C5    110.82  3.000
 4PG  H81   C8   C5    110.68  3.000
 4PG  H82   C8   C9    108.24  3.000
 4PG  H81   C8   C9    108.23  3.000
 4PG  C5    C8   C9    113.04  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
 4PG  CONST_01  C5    C6   C7   C2     0.00   0.0  0
 4PG  CONST_02  C5    C4   C3   C2     0.00   0.0  0
 4PG  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 4PG  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 4PG  CONST_05  C4    C5   C6   C7     0.00   0.0  0
 4PG  CONST_06  C4    C3   C2   C7     0.00   0.0  0
 4PG  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 4PG  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 4PG  CONST_09  C14   C15  C10  C11    0.00   0.0  0
 4PG  CONST_10  C14   C13  C12  C11    0.00   0.0  0
 4PG  CONST_11  C15   C10  C11  C12    0.00   0.0  0
 4PG  CONST_12  C15   C14  C13  C12    0.00   0.0  0
 4PG  CONST_13  C8    C5   C4   C3   180.00   0.0  0
 4PG  CONST_14  C8    C5   C6   C7   180.00   0.0  0
 4PG  CONST_15  C12   C11  C10  C9   180.00   0.0  0
 4PG  CONST_16  C14   C15  C10  C9   180.00   0.0  0
 4PG  CONST_17  C6    C7   C2   N1   180.00   0.0  0
 4PG  CONST_18  C4    C3   C2   N1   180.00   0.0  0
 4PG  CONST_19  H6    C6   C7   C2   180.00   0.0  0
 4PG  CONST_20  H4    C4   C3   C2   180.00   0.0  0
 4PG  CONST_21  H7    C7   C2   C3   180.00   0.0  0
 4PG  CONST_22  H3    C3   C2   C7   180.00   0.0  0
 4PG  CONST_23  H12   C12  C11  C10  180.00   0.0  0
 4PG  CONST_24  H14   C14  C15  C10  180.00   0.0  0
 4PG  CONST_25  H15   C15  C10  C11  180.00   0.0  0
 4PG  CONST_26  H13   C13  C12  C11  180.00   0.0  0
 4PG  CONST_27  H11   C11  C12  C13  180.00   0.0  0
 4PG  CONST_31  N2    C1   N1   C2     0.00   0.0  0
 4PG  CONST_32  N3    C1   N1   C2   180.00   0.0  0
 4PG  CONST_33  HN21  N2   C1   N1   180.00   0.0  0
 4PG  CONST_35  HN3   N3   C1   N1     0.00   0.0  0
 4PG  Var_01    C11   C10  C9   C8     2.00  30.0  2
 4PG  Var_02    C6    C5   C8   C9   -86.04  30.0  2
 4PG  Var_03    C5    C8   C9   C10  179.37  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
 4PG  plan-1  C2    0.020
 4PG  plan-1  C3    0.020
 4PG  plan-1  C7    0.020
 4PG  plan-1  N1    0.020
 4PG  plan-1  C4    0.020
 4PG  plan-1  C5    0.020
 4PG  plan-1  C6    0.020
 4PG  plan-1  H3    0.020
 4PG  plan-1  H7    0.020
 4PG  plan-1  H4    0.020
 4PG  plan-1  H6    0.020
 4PG  plan-1  C8    0.020
 4PG  plan-2  C9    0.020
 4PG  plan-2  C10   0.020
 4PG  plan-2  C11   0.020
 4PG  plan-2  C12   0.020
 4PG  plan-2  C13   0.020
 4PG  plan-2  C14   0.020
 4PG  plan-2  C15   0.020
 4PG  plan-2  H11   0.020
 4PG  plan-2  H12   0.020
 4PG  plan-2  H13   0.020
 4PG  plan-2  H14   0.020
 4PG  plan-2  H15   0.020
 4PG  plan-3  C1    0.020
 4PG  plan-3  C2    0.020
 4PG  plan-3  N1    0.020
 4PG  plan-3  N2    0.020
 4PG  plan-3  N3    0.020
 4PG  plan-3  HN1   0.020
 4PG  plan-3  HN21  0.020
 4PG  plan-3  HN22  0.020
 4PG  plan-3  HN3   0.020
 4PG  plan-4  C9    0.020
 4PG  plan-4  C10   0.020
 4PG  plan-4  O1    0.020
 4PG  plan-4  C8    0.020

