# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 13:54:37 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(pyren-1-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
#
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
 1T4  1T4  'N-(pyren-1-yl)acetamide  '  ligand  33  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1T4
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
 1T4  C1   C  CR66  0   0.048   0.6346  -0.3810  -0.1634
 1T4  C2   C  CR6   0   0.287   1.8988   0.2156  -0.2861
 1T4  C3   C  CR16  0  -0.284   2.0188   1.6011  -0.3209
 1T4  C4   C  CR16  0  -0.356   0.9001   2.4094  -0.2442
 1T4  C5   C  CR66  0   0.067  -0.3776   1.8585  -0.1479
 1T4  C6   C  C     0   0.126  -0.5132   0.4503  -0.1111
 1T4  C7   C  C     0   0.113  -1.8080  -0.1283  -0.0118
 1T4  C8   C  CR66  0   0.093  -2.9557   0.7016   0.0372
 1T4  C9   C  CR16  0  -0.340  -4.2177   0.1127   0.1316
 1T4  C10  C  CR16  0  -0.250  -4.3535  -1.2666   0.1799
 1T4  C11  C  CR16  0  -0.342  -3.2355  -2.0854   0.1370
 1T4  C12  C  CR66  0   0.094  -1.9566  -1.5349   0.0418
 1T4  C13  C  CR16  0  -0.323  -0.7799  -2.3483   0.0066
 1T4  C14  C  CR16  0  -0.324   0.4533  -1.8014  -0.0884
 1T4  C15  C  CR16  0  -0.334  -2.7843   2.1229  -0.0085
 1T4  C16  C  CR16  0  -0.325  -1.5529   2.6742  -0.0936
 1T4  N1   N  NH1   0  -0.743   3.0381  -0.5995  -0.4075
 1T4  C17  C  C     0   0.504   4.1583  -0.4854   0.3533
 1T4  O18  O  O     0  -0.475   4.2764   0.3481   1.2335
 1T4  C19  C  CH3   0  -0.785   5.2554  -1.4571   0.0065
 1T4  H1   H  HCR6  0   0.270   2.9941   2.0528  -0.4357
 1T4  H2   H  HCR6  0   0.262   1.0150   3.4857  -0.2778
 1T4  H3   H  HCR6  0   0.260  -5.0957   0.7462   0.1685
 1T4  H4   H  HCR6  0   0.262  -5.3395  -1.7064   0.2540
 1T4  H5   H  HCR6  0   0.260  -3.3481  -3.1620   0.1768
 1T4  H6   H  HCR6  0   0.260  -0.8922  -3.4241   0.0622
 1T4  H7   H  HCR6  0   0.248   1.3173  -2.4518  -0.0966
 1T4  H8   H  HCR6  0   0.258  -3.6643   2.7528   0.0284
 1T4  H9   H  HCR6  0   0.259  -1.4356   3.7506  -0.1239
 1T4  H10  H  HNH1  0   0.413   2.9982  -1.3541  -1.0746
 1T4  H11  H  HCH3  0   0.254   4.9217  -2.2916  -0.6075
 1T4  H12  H  HCH3  0   0.275   6.0372  -0.9284  -0.5409
 1T4  H13  H  HCH3  0   0.268   5.7013  -1.8474   0.9194

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
 1T4  C19  C17  single    1.506  0.020  1.506
 1T4  C17  N1   single    1.359  0.020  1.359
 1T4  C17  O18  double    1.218  0.020  1.218
 1T4  N1   C2   single    1.406  0.020  1.406
 1T4  C2   C3   aromatic  1.391  0.020  1.391
 1T4  C2   C1   aromatic  1.403  0.020  1.403
 1T4  C3   C4   aromatic  1.382  0.020  1.382
 1T4  C14  C1   aromatic  1.434  0.020  1.434
 1T4  C14  C13  aromatic  1.352  0.020  1.352
 1T4  C1   C6   aromatic  1.418  0.020  1.418
 1T4  C4   C5   aromatic  1.395  0.020  1.395
 1T4  C13  C12  aromatic  1.431  0.020  1.431
 1T4  C6   C5   aromatic  1.415  0.020  1.415
 1T4  C6   C7   aromatic  1.422  0.020  1.422
 1T4  C5   C16  aromatic  1.432  0.020  1.432
 1T4  C12  C7   aromatic  1.416  0.020  1.416
 1T4  C12  C11  aromatic  1.396  0.020  1.396
 1T4  C7   C8   aromatic  1.417  0.020  1.417
 1T4  C16  C15  aromatic  1.352  0.020  1.352
 1T4  C11  C10  aromatic  1.387  0.020  1.387
 1T4  C8   C15  aromatic  1.432  0.020  1.432
 1T4  C8   C9   aromatic  1.396  0.020  1.396
 1T4  C10  C9   aromatic  1.387  0.020  1.387
 1T4  C3   H1   single    0.930  0.020  1.080
 1T4  C4   H2   single    0.930  0.020  1.080
 1T4  C9   H3   single    0.930  0.020  1.080
 1T4  C10  H4   single    0.930  0.020  1.080
 1T4  C11  H5   single    0.930  0.020  1.080
 1T4  C13  H6   single    0.930  0.020  1.080
 1T4  C14  H7   single    0.930  0.020  1.080
 1T4  C15  H8   single    0.930  0.020  1.080
 1T4  C16  H9   single    0.930  0.020  1.080
 1T4  N1   H10  single    0.860  0.020  1.020
 1T4  C19  H11  single    0.970  0.020  1.090
 1T4  C19  H12  single    0.970  0.020  1.090
 1T4  C19  H13  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
 1T4  C14  C1   C6   118.45  3.000
 1T4  C6   C1   C2   118.89  3.000
 1T4  C14  C1   C2   122.66  3.000
 1T4  N1   C2   C3   120.35  3.000
 1T4  C3   C2   C1   120.22  3.000
 1T4  N1   C2   C1   119.41  3.000
 1T4  H1   C3   C4   119.46  3.000
 1T4  H1   C3   C2   119.78  3.000
 1T4  C4   C3   C2   120.75  3.000
 1T4  H2   C4   C5   119.46  3.000
 1T4  H2   C4   C3   119.58  3.000
 1T4  C5   C4   C3   120.95  3.000
 1T4  C16  C5   C6   119.16  3.000
 1T4  C16  C5   C4   121.98  3.000
 1T4  C6   C5   C4   118.86  3.000
 1T4  C7   C6   C5   119.61  3.000
 1T4  C7   C6   C1   120.07  3.000
 1T4  C5   C6   C1   120.31  3.000
 1T4  C12  C7   C8   119.71  3.000
 1T4  C8   C7   C6   120.11  3.000
 1T4  C12  C7   C6   120.18  3.000
 1T4  C15  C8   C9   121.94  3.000
 1T4  C9   C8   C7   119.17  3.000
 1T4  C15  C8   C7   118.89  3.000
 1T4  H3   C9   C10  120.07  3.000
 1T4  H3   C9   C8   119.23  3.000
 1T4  C10  C9   C8   120.70  3.000
 1T4  H4   C10  C11  119.78  3.000
 1T4  H4   C10  C9   119.73  3.000
 1T4  C11  C10  C9   120.49  3.000
 1T4  H5   C11  C12  119.33  3.000
 1T4  H5   C11  C10  120.13  3.000
 1T4  C12  C11  C10  120.54  3.000
 1T4  C13  C12  C11  122.08  3.000
 1T4  C11  C12  C7   119.39  3.000
 1T4  C13  C12  C7   118.53  3.000
 1T4  H6   C13  C14  120.00  3.000
 1T4  H6   C13  C12  118.56  3.000
 1T4  C14  C13  C12  121.45  3.000
 1T4  H7   C14  C13  119.06  3.000
 1T4  H7   C14  C1   119.63  3.000
 1T4  C13  C14  C1   121.31  3.000
 1T4  H8   C15  C16  120.34  3.000
 1T4  H8   C15  C8   118.61  3.000
 1T4  C16  C15  C8   121.05  3.000
 1T4  H9   C16  C15  120.37  3.000
 1T4  H9   C16  C5   118.44  3.000
 1T4  C15  C16  C5   121.18  3.000
 1T4  H10  N1   C17  117.78  3.000
 1T4  H10  N1   C2   117.32  3.000
 1T4  C17  N1   C2   124.81  3.000
 1T4  C19  C17  O18  122.50  3.000
 1T4  O18  C17  N1   122.82  3.000
 1T4  C19  C17  N1   114.67  3.000
 1T4  H13  C19  H12  107.52  3.000
 1T4  H13  C19  H11  108.89  3.000
 1T4  H12  C19  H11  107.96  3.000
 1T4  H13  C19  C17  109.67  3.000
 1T4  H12  C19  C17  108.96  3.000
 1T4  H11  C19  C17  113.65  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
 1T4  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1T4  CONST_02  C12  C13  C14  C1     0.00   0.0  0
 1T4  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 1T4  CONST_04  C16  C5   C6   C1   180.00   0.0  0
 1T4  CONST_05  C12  C7   C6   C1     0.00   0.0  0
 1T4  CONST_06  C8   C7   C6   C1   180.00   0.0  0
 1T4  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 1T4  CONST_08  C13  C14  C1   C2   180.00   0.0  0
 1T4  CONST_09  C5   C6   C1   C2     0.00   0.0  0
 1T4  CONST_10  C7   C6   C1   C2   180.00   0.0  0
 1T4  CONST_11  C14  C1   C2   C3   180.00   0.0  0
 1T4  CONST_12  C6   C1   C2   C3     0.00   0.0  0
 1T4  CONST_13  C6   C5   C4   C3     0.00   0.0  0
 1T4  CONST_14  C16  C5   C4   C3   180.00   0.0  0
 1T4  CONST_15  C7   C6   C5   C4   180.00   0.0  0
 1T4  CONST_16  C15  C16  C5   C4   180.00   0.0  0
 1T4  CONST_17  C14  C1   C6   C5   180.00   0.0  0
 1T4  CONST_18  C12  C7   C6   C5   180.00   0.0  0
 1T4  CONST_19  C8   C7   C6   C5     0.00   0.0  0
 1T4  CONST_20  C8   C15  C16  C5     0.00   0.0  0
 1T4  CONST_21  C13  C14  C1   C6     0.00   0.0  0
 1T4  CONST_22  C15  C16  C5   C6     0.00   0.0  0
 1T4  CONST_23  C13  C12  C7   C6     0.00   0.0  0
 1T4  CONST_24  C11  C12  C7   C6   180.00   0.0  0
 1T4  CONST_25  C15  C8   C7   C6     0.00   0.0  0
 1T4  CONST_26  C9   C8   C7   C6   180.00   0.0  0
 1T4  CONST_27  C14  C1   C6   C7     0.00   0.0  0
 1T4  CONST_28  C16  C5   C6   C7     0.00   0.0  0
 1T4  CONST_29  C14  C13  C12  C7     0.00   0.0  0
 1T4  CONST_30  C10  C11  C12  C7     0.00   0.0  0
 1T4  CONST_31  C16  C15  C8   C7     0.00   0.0  0
 1T4  CONST_32  C10  C9   C8   C7     0.00   0.0  0
 1T4  CONST_33  C13  C12  C7   C8   180.00   0.0  0
 1T4  CONST_34  C11  C12  C7   C8     0.00   0.0  0
 1T4  CONST_35  C11  C10  C9   C8     0.00   0.0  0
 1T4  CONST_36  C12  C7   C8   C9     0.00   0.0  0
 1T4  CONST_37  C16  C15  C8   C9   180.00   0.0  0
 1T4  CONST_38  C12  C11  C10  C9     0.00   0.0  0
 1T4  CONST_39  C13  C12  C11  C10  180.00   0.0  0
 1T4  CONST_40  C15  C8   C9   C10  180.00   0.0  0
 1T4  CONST_41  C14  C13  C12  C11  180.00   0.0  0
 1T4  CONST_42  C15  C8   C7   C12  180.00   0.0  0
 1T4  CONST_43  N1   C2   C3   C4   180.00   0.0  0
 1T4  CONST_44  N1   C2   C1   C6   180.00   0.0  0
 1T4  CONST_45  N1   C2   C1   C14    0.00   0.0  0
 1T4  CONST_46  H1   C3   C2   C1   180.00   0.0  0
 1T4  CONST_47  H6   C13  C14  C1   180.00   0.0  0
 1T4  CONST_48  H2   C4   C3   C2   180.00   0.0  0
 1T4  CONST_49  H7   C14  C1   C2     0.00   0.0  0
 1T4  CONST_50  H9   C16  C5   C4     0.00   0.0  0
 1T4  CONST_51  H8   C15  C16  C5   180.00   0.0  0
 1T4  CONST_52  H5   C11  C12  C7   180.00   0.0  0
 1T4  CONST_53  H3   C9   C8   C7   180.00   0.0  0
 1T4  CONST_54  H4   C10  C9   C8   180.00   0.0  0
 1T4  CONST_58  C19  C17  N1   C2   180.00   0.0  0
 1T4  CONST_59  O18  C17  N1   C2     0.00   0.0  0
 1T4  Var_01    H11  C19  C17  N1   -15.94  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
 1T4  plan-1  C1   0.020
 1T4  plan-1  C2   0.020
 1T4  plan-1  C3   0.020
 1T4  plan-1  C4   0.020
 1T4  plan-1  C5   0.020
 1T4  plan-1  C6   0.020
 1T4  plan-1  C7   0.020
 1T4  plan-1  C8   0.020
 1T4  plan-1  C9   0.020
 1T4  plan-1  C10  0.020
 1T4  plan-1  C11  0.020
 1T4  plan-1  C12  0.020
 1T4  plan-1  C13  0.020
 1T4  plan-1  C14  0.020
 1T4  plan-1  C15  0.020
 1T4  plan-1  C16  0.020
 1T4  plan-1  N1   0.020
 1T4  plan-1  H1   0.020
 1T4  plan-1  H2   0.020
 1T4  plan-1  H3   0.020
 1T4  plan-1  H4   0.020
 1T4  plan-1  H5   0.020
 1T4  plan-1  H6   0.020
 1T4  plan-1  H7   0.020
 1T4  plan-1  H8   0.020
 1T4  plan-1  H9   0.020
 1T4  plan-2  C2   0.020
 1T4  plan-2  N1   0.020
 1T4  plan-2  C17  0.020
 1T4  plan-2  O18  0.020
 1T4  plan-2  C19  0.020
 1T4  plan-2  H10  0.020

