# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 16:09:24 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: pyrene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1cc2ccc3cccc4ccc(c1)c2c34
#
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
 8P0  8P0  'pyrene                   '  ligand  26  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8P0
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
 8P0  C01   C  CR16  0  -0.251  -3.5262  -0.0002   0.0067
 8P0  C02   C  CR16  0  -0.342  -2.8406   1.2053  -0.0081
 8P0  C03   C  CR66  0   0.091  -1.4453   1.2284  -0.0146
 8P0  C04   C  CR16  0  -0.329  -0.7039   2.4549  -0.0304
 8P0  C05   C  CR16  0  -0.329   0.6484   2.4563  -0.0365
 8P0  C06   C  CR66  0   0.091   1.3925   1.2315  -0.0276
 8P0  C07   C  CR16  0  -0.342   2.7879   1.2112  -0.0337
 8P0  C08   C  CR16  0  -0.251   3.4761   0.0071  -0.0247
 8P0  C09   C  CR16  0  -0.342   2.7906  -1.1982  -0.0102
 8P0  C10   C  CR66  0   0.091   1.3952  -1.2214  -0.0031
 8P0  C11   C  C     0   0.117   0.6851   0.0043  -0.0120
 8P0  C12   C  C     0   0.118  -0.7352   0.0027  -0.0057
 8P0  C13   C  CR66  0   0.091  -1.4426  -1.2245   0.0095
 8P0  C14   C  CR16  0  -0.342  -2.8379  -1.2042   0.0156
 8P0  C15   C  CR16  0  -0.329  -0.6983  -2.4493   0.0186
 8P0  C16   C  CR16  0  -0.329   0.6539  -2.4478   0.0124
 8P0  H011  H  HCR6  0   0.261  -4.6082  -0.0013   0.0120
 8P0  H021  H  HCR6  0   0.259  -3.3892   2.1392  -0.0149
 8P0  H041  H  HCR6  0   0.257  -1.2517   3.3895  -0.0377
 8P0  H051  H  HCR6  0   0.257   1.1942   3.3920  -0.0491
 8P0  H071  H  HCR6  0   0.259   3.3345   2.1463  -0.0457
 8P0  H081  H  HCR6  0   0.261   4.5581   0.0086  -0.0289
 8P0  H091  H  HCR6  0   0.259   3.3388  -2.1324  -0.0046
 8P0  H141  H  HCR6  0   0.259  -3.3843  -2.1393   0.0275
 8P0  H151  H  HCR6  0   0.257  -1.2444  -3.3849   0.0308
 8P0  H161  H  HCR6  0   0.257   1.2020  -3.3823   0.0203

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
 8P0  C01  C14   aromatic  1.387  0.020  1.387
 8P0  C01  C02   aromatic  1.387  0.020  1.387
 8P0  C14  C13   aromatic  1.396  0.020  1.396
 8P0  C02  C03   aromatic  1.396  0.020  1.396
 8P0  C13  C15   aromatic  1.433  0.020  1.433
 8P0  C13  C12   aromatic  1.417  0.020  1.417
 8P0  C03  C12   aromatic  1.417  0.020  1.417
 8P0  C03  C04   aromatic  1.433  0.020  1.433
 8P0  C15  C16   aromatic  1.352  0.020  1.352
 8P0  C12  C11   aromatic  1.420  0.020  1.420
 8P0  C04  C05   aromatic  1.352  0.020  1.352
 8P0  C16  C10   aromatic  1.433  0.020  1.433
 8P0  C11  C10   aromatic  1.417  0.020  1.417
 8P0  C11  C06   aromatic  1.417  0.020  1.417
 8P0  C05  C06   aromatic  1.433  0.020  1.433
 8P0  C10  C09   aromatic  1.396  0.020  1.396
 8P0  C06  C07   aromatic  1.396  0.020  1.396
 8P0  C09  C08   aromatic  1.387  0.020  1.387
 8P0  C07  C08   aromatic  1.387  0.020  1.387
 8P0  C01  H011  single    0.930  0.020  1.080
 8P0  C02  H021  single    0.930  0.020  1.080
 8P0  C04  H041  single    0.930  0.020  1.080
 8P0  C05  H051  single    0.930  0.020  1.080
 8P0  C07  H071  single    0.930  0.020  1.080
 8P0  C08  H081  single    0.930  0.020  1.080
 8P0  C09  H091  single    0.930  0.020  1.080
 8P0  C14  H141  single    0.930  0.020  1.080
 8P0  C15  H151  single    0.930  0.020  1.080
 8P0  C16  H161  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
 8P0  H011  C01  C14  119.69  3.000
 8P0  H011  C01  C02  119.68  3.000
 8P0  C14   C01  C02  120.62  3.000
 8P0  H021  C02  C03  119.48  3.000
 8P0  H021  C02  C01  119.95  3.000
 8P0  C03   C02  C01  120.57  3.000
 8P0  C12   C03  C04  118.76  3.000
 8P0  C04   C03  C02  122.10  3.000
 8P0  C12   C03  C02  119.13  3.000
 8P0  H041  C04  C05  120.31  3.000
 8P0  H041  C04  C03  118.47  3.000
 8P0  C05   C04  C03  121.21  3.000
 8P0  H051  C05  C06  118.46  3.000
 8P0  H051  C05  C04  120.32  3.000
 8P0  C06   C05  C04  121.22  3.000
 8P0  C11   C06  C07  119.13  3.000
 8P0  C07   C06  C05  122.11  3.000
 8P0  C11   C06  C05  118.76  3.000
 8P0  H071  C07  C08  119.94  3.000
 8P0  H071  C07  C06  119.47  3.000
 8P0  C08   C07  C06  120.58  3.000
 8P0  H081  C08  C09  119.71  3.000
 8P0  H081  C08  C07  119.67  3.000
 8P0  C09   C08  C07  120.62  3.000
 8P0  H091  C09  C10  119.45  3.000
 8P0  H091  C09  C08  119.97  3.000
 8P0  C10   C09  C08  120.58  3.000
 8P0  C16   C10  C11  118.76  3.000
 8P0  C11   C10  C09  119.14  3.000
 8P0  C16   C10  C09  122.10  3.000
 8P0  C12   C11  C10  120.02  3.000
 8P0  C10   C11  C06  119.95  3.000
 8P0  C12   C11  C06  120.02  3.000
 8P0  C13   C12  C11  120.02  3.000
 8P0  C11   C12  C03  120.02  3.000
 8P0  C13   C12  C03  119.96  3.000
 8P0  C15   C13  C14  122.11  3.000
 8P0  C15   C13  C12  118.76  3.000
 8P0  C14   C13  C12  119.13  3.000
 8P0  H141  C14  C13  119.47  3.000
 8P0  H141  C14  C01  119.95  3.000
 8P0  C13   C14  C01  120.58  3.000
 8P0  H151  C15  C16  120.33  3.000
 8P0  H151  C15  C13  118.45  3.000
 8P0  C16   C15  C13  121.22  3.000
 8P0  H161  C16  C15  120.33  3.000
 8P0  H161  C16  C10  118.46  3.000
 8P0  C15   C16  C10  121.21  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
 8P0  CONST_01  C15   C13  C14  C01  180.00  0.0  0
 8P0  CONST_02  C12   C13  C14  C01    0.00  0.0  0
 8P0  CONST_03  C12   C03  C02  C01    0.00  0.0  0
 8P0  CONST_04  C04   C03  C02  C01  180.00  0.0  0
 8P0  CONST_05  C13   C14  C01  C02    0.00  0.0  0
 8P0  CONST_06  C13   C12  C03  C02    0.00  0.0  0
 8P0  CONST_07  C11   C12  C03  C02  180.00  0.0  0
 8P0  CONST_08  C05   C04  C03  C02  180.00  0.0  0
 8P0  CONST_09  C14   C01  C02  C03    0.00  0.0  0
 8P0  CONST_10  C14   C13  C12  C03    0.00  0.0  0
 8P0  CONST_11  C15   C13  C12  C03  180.00  0.0  0
 8P0  CONST_12  C10   C11  C12  C03  180.00  0.0  0
 8P0  CONST_13  C06   C11  C12  C03    0.00  0.0  0
 8P0  CONST_14  C06   C05  C04  C03    0.00  0.0  0
 8P0  CONST_15  C13   C12  C03  C04  180.00  0.0  0
 8P0  CONST_16  C11   C12  C03  C04    0.00  0.0  0
 8P0  CONST_17  C11   C06  C05  C04    0.00  0.0  0
 8P0  CONST_18  C07   C06  C05  C04  180.00  0.0  0
 8P0  CONST_19  C12   C03  C04  C05    0.00  0.0  0
 8P0  CONST_20  C12   C11  C06  C05    0.00  0.0  0
 8P0  CONST_21  C10   C11  C06  C05  180.00  0.0  0
 8P0  CONST_22  C08   C07  C06  C05  180.00  0.0  0
 8P0  CONST_23  C13   C12  C11  C06  180.00  0.0  0
 8P0  CONST_24  C16   C10  C11  C06  180.00  0.0  0
 8P0  CONST_25  C09   C10  C11  C06    0.00  0.0  0
 8P0  CONST_26  C09   C08  C07  C06    0.00  0.0  0
 8P0  CONST_27  C12   C11  C06  C07  180.00  0.0  0
 8P0  CONST_28  C10   C11  C06  C07    0.00  0.0  0
 8P0  CONST_29  C10   C09  C08  C07    0.00  0.0  0
 8P0  CONST_30  C16   C10  C09  C08  180.00  0.0  0
 8P0  CONST_31  C11   C10  C09  C08    0.00  0.0  0
 8P0  CONST_32  C11   C06  C07  C08    0.00  0.0  0
 8P0  CONST_33  C15   C16  C10  C09  180.00  0.0  0
 8P0  CONST_34  C12   C11  C10  C09  180.00  0.0  0
 8P0  CONST_35  C13   C15  C16  C10    0.00  0.0  0
 8P0  CONST_36  C13   C12  C11  C10    0.00  0.0  0
 8P0  CONST_37  C14   C13  C12  C11  180.00  0.0  0
 8P0  CONST_38  C15   C13  C12  C11    0.00  0.0  0
 8P0  CONST_39  C15   C16  C10  C11    0.00  0.0  0
 8P0  CONST_40  C16   C15  C13  C12    0.00  0.0  0
 8P0  CONST_41  C16   C10  C11  C12    0.00  0.0  0
 8P0  CONST_42  C16   C15  C13  C14  180.00  0.0  0
 8P0  CONST_43  H141  C14  C01  C02  180.00  0.0  0
 8P0  CONST_44  H041  C04  C03  C02    0.00  0.0  0
 8P0  CONST_45  H011  C01  C02  C03  180.00  0.0  0
 8P0  CONST_46  H051  C05  C04  C03  180.00  0.0  0
 8P0  CONST_47  H021  C02  C03  C04    0.00  0.0  0
 8P0  CONST_48  H071  C07  C06  C05    0.00  0.0  0
 8P0  CONST_49  H081  C08  C07  C06  180.00  0.0  0
 8P0  CONST_50  H091  C09  C08  C07  180.00  0.0  0
 8P0  CONST_51  H161  C16  C10  C09    0.00  0.0  0
 8P0  CONST_52  H151  C15  C16  C10  180.00  0.0  0

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
 8P0  plan-1  C01   0.020
 8P0  plan-1  C02   0.020
 8P0  plan-1  C03   0.020
 8P0  plan-1  C04   0.020
 8P0  plan-1  C05   0.020
 8P0  plan-1  C06   0.020
 8P0  plan-1  C07   0.020
 8P0  plan-1  C08   0.020
 8P0  plan-1  C09   0.020
 8P0  plan-1  C10   0.020
 8P0  plan-1  C11   0.020
 8P0  plan-1  C12   0.020
 8P0  plan-1  C13   0.020
 8P0  plan-1  C14   0.020
 8P0  plan-1  C15   0.020
 8P0  plan-1  C16   0.020
 8P0  plan-1  H011  0.020
 8P0  plan-1  H021  0.020
 8P0  plan-1  H041  0.020
 8P0  plan-1  H051  0.020
 8P0  plan-1  H071  0.020
 8P0  plan-1  H081  0.020
 8P0  plan-1  H091  0.020
 8P0  plan-1  H141  0.020
 8P0  plan-1  H151  0.020
 8P0  plan-1  H161  0.020

