# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:21:32 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: acridine-3,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2cc3ccc(N)cc3nc2c1
#
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
 PRL  PRL  'acridine-3,6-diamine     '  ligand  27  16  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PRL
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
 PRL  C1    C  CR16  0  -0.300   1.6345   0.0014   2.4682
 PRL  C2    C  CR16  0  -0.324   0.9151   0.0075   3.6181
 PRL  C3    C  CR6   0   0.339  -0.5172   0.0306   3.5826
 PRL  C4    C  CR16  0  -0.424  -1.1619   0.0410   2.3642
 PRL  C5    C  CR16  0  -0.424  -1.1514   0.0623  -2.3774
 PRL  C6    C  CR6   0   0.339  -0.5015   0.0627  -3.5930
 PRL  C7    C  CR16  0  -0.325   0.9310   0.0408  -3.6221
 PRL  C8    C  CR16  0  -0.300   1.6455   0.0247  -2.4692
 PRL  C9    C  CR16  0  -0.248   1.6897   0.0158  -0.0003
 PRL  N10   N  N     0  -0.517  -1.1114   0.0544  -0.0065
 PRL  C11   C  CR66  0   0.212  -0.4386   0.0401   1.1480
 PRL  C12   C  CR66  0   0.062   0.9987   0.0308  -1.2034
 PRL  C13   C  CR66  0   0.062   0.9933   0.0196   1.1997
 PRL  C14   C  CR66  0   0.211  -0.4334   0.0506  -1.1580
 PRL  N15   N  NH2   0  -0.858  -1.1957   0.0897   4.7658
 PRL  N16   N  NH2   0  -0.858  -1.1744   0.1313  -4.7788
 PRL  H1    H  HCR6  0   0.259   2.7172  -0.0164   2.5068
 PRL  H2    H  HCR6  0   0.265   1.4184  -0.0026   4.5773
 PRL  H4    H  HCR6  0   0.245  -2.2447   0.0522   2.3172
 PRL  H5    H  HCR6  0   0.246  -2.2344   0.0728  -2.3348
 PRL  H7    H  HCR6  0   0.265   1.4389   0.0397  -4.5790
 PRL  H8    H  HCR6  0   0.259   2.7283   0.0079  -2.5035
 PRL  H9    H  HCR6  0   0.262   2.7747   0.0010   0.0019
 PRL  HNF1  H  HNH2  0   0.388  -0.7239  -0.2419   5.5902
 PRL  HNF2  H  HNH2  0   0.387  -2.1781  -0.1283   4.7491
 PRL  HNG1  H  HNH2  0   0.388  -0.6981  -0.1930  -5.6037
 PRL  HNG2  H  HNH2  0   0.387  -2.1565  -0.0886  -4.7684

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
 PRL  C1   C2    aromatic  1.356  0.020  1.356
 PRL  C1   C13   aromatic  1.421  0.020  1.421
 PRL  C1   H1    single    0.930  0.020  1.080
 PRL  C2   C3    aromatic  1.433  0.020  1.433
 PRL  C2   H2    single    0.930  0.020  1.080
 PRL  C3   C4    aromatic  1.378  0.020  1.378
 PRL  C3   N15   single    1.365  0.020  1.365
 PRL  C4   C11   aromatic  1.415  0.020  1.415
 PRL  C4   H4    single    0.930  0.020  1.080
 PRL  C5   C6    aromatic  1.378  0.020  1.378
 PRL  C5   C14   aromatic  1.415  0.020  1.415
 PRL  C5   H5    single    0.930  0.020  1.080
 PRL  C6   C7    aromatic  1.433  0.020  1.433
 PRL  C6   N16   single    1.365  0.020  1.365
 PRL  C7   C8    aromatic  1.356  0.020  1.356
 PRL  C7   H7    single    0.930  0.020  1.080
 PRL  C8   C12   aromatic  1.421  0.020  1.421
 PRL  C8   H8    single    0.930  0.020  1.080
 PRL  C9   C12   aromatic  1.387  0.020  1.387
 PRL  C9   C13   aromatic  1.387  0.020  1.387
 PRL  C9   H9    single    0.930  0.020  1.080
 PRL  N10  C11   aromatic  1.336  0.020  1.336
 PRL  N10  C14   aromatic  1.336  0.020  1.336
 PRL  C11  C13   aromatic  1.433  0.020  1.433
 PRL  C12  C14   aromatic  1.433  0.020  1.433
 PRL  N15  HNF1  single    0.890  0.020  1.040
 PRL  N15  HNF2  single    0.890  0.020  1.040
 PRL  N16  HNG1  single    0.890  0.020  1.040
 PRL  N16  HNG2  single    0.890  0.020  1.040

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
 PRL  H1    C1   C13   118.86  3.000
 PRL  H1    C1   C2    119.99  3.000
 PRL  C13   C1   C2    121.14  3.000
 PRL  H2    C2   C3    119.11  3.000
 PRL  H2    C2   C1    120.28  3.000
 PRL  C3    C2   C1    120.61  3.000
 PRL  N15   C3   C4    122.22  3.000
 PRL  N15   C3   C2    118.42  3.000
 PRL  C4    C3   C2    119.31  3.000
 PRL  H4    C4   C11   118.25  3.000
 PRL  H4    C4   C3    120.38  3.000
 PRL  C11   C4   C3    121.37  3.000
 PRL  H5    C5   C14   118.24  3.000
 PRL  H5    C5   C6    120.39  3.000
 PRL  C14   C5   C6    121.37  3.000
 PRL  N16   C6   C7    118.42  3.000
 PRL  N16   C6   C5    122.25  3.000
 PRL  C7    C6   C5    119.29  3.000
 PRL  H7    C7   C8    120.26  3.000
 PRL  H7    C7   C6    119.12  3.000
 PRL  C8    C7   C6    120.63  3.000
 PRL  H8    C8   C12   118.88  3.000
 PRL  H8    C8   C7    119.97  3.000
 PRL  C12   C8   C7    121.14  3.000
 PRL  H9    C9   C13   120.01  3.000
 PRL  H9    C9   C12   119.99  3.000
 PRL  C13   C9   C12   120.00  3.000
 PRL  C14   N10  C11   119.27  3.000
 PRL  C13   C11  N10   122.31  3.000
 PRL  C13   C11  C4    118.67  3.000
 PRL  N10   C11  C4    119.02  3.000
 PRL  C14   C12  C9    118.06  3.000
 PRL  C14   C12  C8    118.88  3.000
 PRL  C9    C12  C8    123.06  3.000
 PRL  C11   C13  C9    118.06  3.000
 PRL  C11   C13  C1    118.89  3.000
 PRL  C9    C13  C1    123.05  3.000
 PRL  C12   C14  N10   122.30  3.000
 PRL  C12   C14  C5    118.68  3.000
 PRL  N10   C14  C5    119.02  3.000
 PRL  HNF2  N15  HNF1  113.57  3.000
 PRL  HNF2  N15  C3    117.48  3.000
 PRL  HNF1  N15  C3    117.58  3.000
 PRL  HNG2  N16  HNG1  113.57  3.000
 PRL  HNG2  N16  C6    117.45  3.000
 PRL  HNG1  N16  C6    117.55  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
 PRL  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 PRL  CONST_02  C12  C9   C13  C1   180.00  0.0  0
 PRL  CONST_03  C4   C11  C13  C1     0.00  0.0  0
 PRL  CONST_04  N10  C11  C13  C1   180.00  0.0  0
 PRL  CONST_05  C9   C13  C1   C2   180.00  0.0  0
 PRL  CONST_06  C11  C13  C1   C2     0.00  0.0  0
 PRL  CONST_07  C11  C4   C3   C2     0.00  0.0  0
 PRL  CONST_08  C13  C1   C2   C3     0.00  0.0  0
 PRL  CONST_09  N10  C11  C4   C3   180.00  0.0  0
 PRL  CONST_10  C13  C11  C4   C3     0.00  0.0  0
 PRL  CONST_11  C14  N10  C11  C4   180.00  0.0  0
 PRL  CONST_12  C9   C13  C11  C4   180.00  0.0  0
 PRL  CONST_13  C8   C7   C6   C5     0.00  0.0  0
 PRL  CONST_14  C11  N10  C14  C5   180.00  0.0  0
 PRL  CONST_15  C8   C12  C14  C5     0.00  0.0  0
 PRL  CONST_16  C9   C12  C14  C5   180.00  0.0  0
 PRL  CONST_17  N10  C14  C5   C6   180.00  0.0  0
 PRL  CONST_18  C12  C14  C5   C6     0.00  0.0  0
 PRL  CONST_19  C12  C8   C7   C6     0.00  0.0  0
 PRL  CONST_20  C14  C5   C6   C7     0.00  0.0  0
 PRL  CONST_21  C9   C12  C8   C7   180.00  0.0  0
 PRL  CONST_22  C14  C12  C8   C7     0.00  0.0  0
 PRL  CONST_23  C13  C9   C12  C8   180.00  0.0  0
 PRL  CONST_24  N10  C14  C12  C8   180.00  0.0  0
 PRL  CONST_25  N10  C14  C12  C9     0.00  0.0  0
 PRL  CONST_26  N10  C11  C13  C9     0.00  0.0  0
 PRL  CONST_27  C12  C14  N10  C11    0.00  0.0  0
 PRL  CONST_28  C12  C9   C13  C11    0.00  0.0  0
 PRL  CONST_29  C14  C12  C9   C13    0.00  0.0  0
 PRL  CONST_30  C14  N10  C11  C13    0.00  0.0  0
 PRL  CONST_31  N15  C3   C2   C1   180.00  0.0  0
 PRL  CONST_32  N16  C6   C7   C8   180.00  0.0  0
 PRL  CONST_33  N15  C3   C4   C11  180.00  0.0  0
 PRL  CONST_34  N16  C6   C5   C14  180.00  0.0  0
 PRL  CONST_35  H9   C9   C13  C1     0.00  0.0  0
 PRL  CONST_36  H4   C4   C3   C2   180.00  0.0  0
 PRL  CONST_37  H1   C1   C2   C3   180.00  0.0  0
 PRL  CONST_38  H2   C2   C3   C4   180.00  0.0  0
 PRL  CONST_39  H7   C7   C6   C5   180.00  0.0  0
 PRL  CONST_40  H8   C8   C7   C6   180.00  0.0  0
 PRL  CONST_41  H5   C5   C6   C7   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
 PRL  plan-1  C1    0.020
 PRL  plan-1  C2    0.020
 PRL  plan-1  C3    0.020
 PRL  plan-1  C4    0.020
 PRL  plan-1  C5    0.020
 PRL  plan-1  C6    0.020
 PRL  plan-1  C7    0.020
 PRL  plan-1  C8    0.020
 PRL  plan-1  C9    0.020
 PRL  plan-1  N10   0.020
 PRL  plan-1  C11   0.020
 PRL  plan-1  C12   0.020
 PRL  plan-1  C13   0.020
 PRL  plan-1  C14   0.020
 PRL  plan-1  N15   0.020
 PRL  plan-1  N16   0.020
 PRL  plan-1  H1    0.020
 PRL  plan-1  H2    0.020
 PRL  plan-1  H4    0.020
 PRL  plan-1  H5    0.020
 PRL  plan-1  H7    0.020
 PRL  plan-1  H8    0.020
 PRL  plan-1  H9    0.020
 PRL  plan-2  C3    0.020
 PRL  plan-2  N15   0.020
 PRL  plan-2  HNF1  0.020
 PRL  plan-2  HNF2  0.020
 PRL  plan-3  C6    0.020
 PRL  plan-3  N16   0.020
 PRL  plan-3  HNG1  0.020
 PRL  plan-3  HNG2  0.020

