# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:48:31 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 6-phenylpteridine-2,4,7-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1
#
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
 DX2  DX2  6-phenylpteridine-2,4,7-triamine  ligand  30  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DX2
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
 DX2  C4    C  CR6   0   0.469  -2.2432  -1.4536   0.1410
 DX2  C6    C  CR6   0   0.094   0.9034   0.2844  -0.0200
 DX2  C7    C  CR6   0   0.418   0.4189   1.6387  -0.1748
 DX2  N1    N  N     0  -0.516  -3.0496   1.1867  -0.0251
 DX2  N3    N  N     0  -0.511  -3.5290  -1.1590   0.1586
 DX2  CAG   C  CR16  0  -0.310   3.2377   0.6315   0.8353
 DX2  CAE   C  CR16  0  -0.238   4.5728   0.2557   0.8892
 DX2  CAD   C  CR16  0  -0.261   5.0300  -0.8113   0.1282
 DX2  CAF   C  CR16  0  -0.241   4.1413  -1.5085  -0.6812
 DX2  CAH   C  CR16  0  -0.283   2.8066  -1.1380  -0.7322
 DX2  CAN   C  CR6   0   0.050   2.3397  -0.0584   0.0193
 DX2  N5    N  N     0  -0.384   0.0443  -0.6923   0.0575
 DX2  C4A   C  CR66  0  -0.018  -1.2634  -0.4150   0.0429
 DX2  N4    N  NH2   0  -0.810  -1.8550  -2.7248   0.2090
 DX2  C2    C  CR6   0   0.538  -3.8652   0.1442   0.0788
 DX2  C8A   C  CR66  0   0.386  -1.7410   0.9030  -0.0453
 DX2  N8    N  N     0  -0.457  -0.8693   1.9161  -0.1701
 DX2  NAB   N  NH2   0  -0.826   1.2757   2.6641  -0.3248
 DX2  HN2   H  HNH2  0   0.395  -5.5143   1.3291  -0.0656
 DX2  HN2A  H  HNH2  0   0.395  -5.8389  -0.3567   0.0601
 DX2  HAG   H  HCR6  0   0.268   2.8938   1.4523   1.4522
 DX2  HAE   H  HCR6  0   0.261   5.2536   0.7940   1.5354
 DX2  HAD   H  HCR6  0   0.260   6.0718  -1.1011   0.1681
 DX2  HAF   H  HCR6  0   0.260   4.4897  -2.3430  -1.2759
 DX2  HAH   H  HCR6  0   0.254   2.1189  -1.6827  -1.3661
 DX2  HN4   H  HNH2  0   0.403  -2.5302  -3.4592   0.3320
 DX2  HN4A  H  HNH2  0   0.409  -0.8766  -2.9548   0.2410
 DX2  HNAB  H  HNH2  0   0.410   2.2371   2.5030  -0.5703
 DX2  HNAA  H  HNH2  0   0.399   0.8942   3.5607  -0.5779
 DX2  N2    N  NH2   0  -0.815  -5.1836   0.4011   0.1313

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
 DX2  C4   N3    aromatic  1.319  0.020  1.319
 DX2  C4   C4A   aromatic  1.431  0.020  1.431
 DX2  C4   N4    single    1.331  0.020  1.331
 DX2  C6   C7    aromatic  1.447  0.020  1.447
 DX2  C6   CAN   single    1.477  0.020  1.477
 DX2  C6   N5    aromatic  1.303  0.020  1.303
 DX2  C7   N8    aromatic  1.318  0.020  1.318
 DX2  C7   NAB   single    1.345  0.020  1.345
 DX2  N1   C2    aromatic  1.328  0.020  1.328
 DX2  N1   C8A   aromatic  1.339  0.020  1.339
 DX2  N2   C2    single    1.344  0.020  1.344
 DX2  N3   C2    aromatic  1.348  0.020  1.348
 DX2  CAG  CAE   aromatic  1.388  0.020  1.388
 DX2  CAG  CAN   aromatic  1.396  0.020  1.396
 DX2  CAE  CAD   aromatic  1.388  0.020  1.388
 DX2  CAD  CAF   aromatic  1.390  0.020  1.390
 DX2  CAF  CAH   aromatic  1.386  0.020  1.386
 DX2  CAH  CAN   aromatic  1.396  0.020  1.396
 DX2  N5   C4A   aromatic  1.337  0.020  1.337
 DX2  C4A  C8A   aromatic  1.405  0.020  1.405
 DX2  C8A  N8    aromatic  1.342  0.020  1.342
 DX2  N2   HN2   single    0.890  0.020  1.040
 DX2  N2   HN2A  single    0.890  0.020  1.040
 DX2  CAG  HAG   single    0.930  0.020  1.080
 DX2  CAE  HAE   single    0.930  0.020  1.080
 DX2  CAD  HAD   single    0.930  0.020  1.080
 DX2  CAF  HAF   single    0.930  0.020  1.080
 DX2  CAH  HAH   single    0.930  0.020  1.080
 DX2  N4   HN4   single    0.860  0.020  1.020
 DX2  N4   HN4A  single    0.860  0.020  1.020
 DX2  NAB  HNAB  single    0.890  0.020  1.040
 DX2  NAB  HNAA  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
 DX2  N4    C4   C4A   119.79  3.000
 DX2  N4    C4   N3    119.80  3.000
 DX2  C4A   C4   N3    120.40  3.000
 DX2  N5    C6   CAN   117.75  3.000
 DX2  N5    C6   C7    119.16  3.000
 DX2  CAN   C6   C7    123.07  3.000
 DX2  NAB   C7   N8    117.57  3.000
 DX2  NAB   C7   C6    120.83  3.000
 DX2  N8    C7   C6    121.60  3.000
 DX2  C8A   N1   C2    115.79  3.000
 DX2  C2    N3   C4    117.27  3.000
 DX2  HAG   CAG  CAN   120.22  3.000
 DX2  HAG   CAG  CAE   119.25  3.000
 DX2  CAN   CAG  CAE   120.51  3.000
 DX2  HAE   CAE  CAD   120.17  3.000
 DX2  HAE   CAE  CAG   119.58  3.000
 DX2  CAD   CAE  CAG   120.24  3.000
 DX2  HAD   CAD  CAF   120.18  3.000
 DX2  HAD   CAD  CAE   120.18  3.000
 DX2  CAF   CAD  CAE   119.63  3.000
 DX2  HAF   CAF  CAH   119.73  3.000
 DX2  HAF   CAF  CAD   120.06  3.000
 DX2  CAH   CAF  CAD   120.21  3.000
 DX2  HAH   CAH  CAN   119.48  3.000
 DX2  HAH   CAH  CAF   119.92  3.000
 DX2  CAN   CAH  CAF   120.60  3.000
 DX2  CAH   CAN  CAG   118.81  3.000
 DX2  CAH   CAN  C6    119.36  3.000
 DX2  CAG   CAN  C6    121.77  3.000
 DX2  C4A   N5   C6    119.26  3.000
 DX2  C8A   C4A  N5    121.86  3.000
 DX2  C8A   C4A  C4    116.90  3.000
 DX2  N5    C4A  C4    121.22  3.000
 DX2  HN4A  N4   HN4   118.86  3.000
 DX2  HN4A  N4   C4    120.26  3.000
 DX2  HN4   N4   C4    120.53  3.000
 DX2  N3    C2   N2    115.28  3.000
 DX2  N3    C2   N1    127.62  3.000
 DX2  N2    C2   N1    117.09  3.000
 DX2  N8    C8A  C4A   119.55  3.000
 DX2  N8    C8A  N1    118.43  3.000
 DX2  C4A   C8A  N1    122.01  3.000
 DX2  C8A   N8   C7    118.45  3.000
 DX2  HNAA  NAB  HNAB  116.35  3.000
 DX2  HNAA  NAB  C7    117.76  3.000
 DX2  HNAB  NAB  C7    120.96  3.000
 DX2  HN2A  N2   HN2   117.92  3.000
 DX2  HN2A  N2   C2    119.53  3.000
 DX2  HN2   N2   C2    119.46  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
 DX2  CONST_01  N1    C2   N3   C4     0.00  0.0  0
 DX2  CONST_02  C6    N5   C4A  C4   180.00  0.0  0
 DX2  CONST_03  N1    C8A  C4A  C4     0.00  0.0  0
 DX2  CONST_04  N8    C8A  C4A  C4   180.00  0.0  0
 DX2  CONST_05  C8A   N8   C7   C6     0.00  0.0  0
 DX2  CONST_06  CAE   CAG  CAN  C6   180.00  0.0  0
 DX2  CONST_07  CAF   CAH  CAN  C6   180.00  0.0  0
 DX2  CONST_08  C8A   C4A  N5   C6     0.00  0.0  0
 DX2  CONST_11  C4A   N5   C6   C7     0.00  0.0  0
 DX2  CONST_12  N1    C8A  N8   C7   180.00  0.0  0
 DX2  CONST_13  C4A   C8A  N8   C7     0.00  0.0  0
 DX2  CONST_14  N5    C4A  C8A  N1   180.00  0.0  0
 DX2  CONST_15  N5    C4A  C4   N3   180.00  0.0  0
 DX2  CONST_16  C8A   C4A  C4   N3     0.00  0.0  0
 DX2  CONST_17  C8A   N1   C2   N3     0.00  0.0  0
 DX2  CONST_18  CAF   CAD  CAE  CAG    0.00  0.0  0
 DX2  CONST_20  CAF   CAH  CAN  CAG    0.00  0.0  0
 DX2  CONST_21  CAH   CAN  CAG  CAE    0.00  0.0  0
 DX2  CONST_22  CAH   CAF  CAD  CAE    0.00  0.0  0
 DX2  CONST_23  CAN   CAG  CAE  CAD    0.00  0.0  0
 DX2  CONST_24  CAN   CAH  CAF  CAD    0.00  0.0  0
 DX2  CONST_26  N8    C7   C6   CAN  180.00  0.0  0
 DX2  CONST_27  C4A   N5   C6   CAN  180.00  0.0  0
 DX2  CONST_28  N8    C7   C6   N5     0.00  0.0  0
 DX2  CONST_29  N8    C8A  C4A  N5     0.00  0.0  0
 DX2  CONST_30  C2    N3   C4   C4A    0.00  0.0  0
 DX2  CONST_31  C2    N1   C8A  C4A    0.00  0.0  0
 DX2  CONST_32  N8    C8A  N1   C2   180.00  0.0  0
 DX2  CONST_33  N2    C2   N3   C4   180.00  0.0  0
 DX2  CONST_34  C8A   N1   C2   N2   180.00  0.0  0
 DX2  CONST_35  NAB   C7   C6   CAN    0.00  0.0  0
 DX2  CONST_36  NAB   C7   C6   N5   180.00  0.0  0
 DX2  CONST_37  N4    C4   C4A  N5     0.00  0.0  0
 DX2  CONST_38  C2    N3   C4   N4   180.00  0.0  0
 DX2  CONST_39  C8A   C4A  C4   N4   180.00  0.0  0
 DX2  CONST_40  NAB   C7   N8   C8A  180.00  0.0  0
 DX2  CONST_41  HAG   CAG  CAN  C6     0.00  0.0  0
 DX2  CONST_42  HAH   CAH  CAN  C6     0.00  0.0  0
 DX2  CONST_43  HAD   CAD  CAE  CAG  180.00  0.0  0
 DX2  CONST_44  HAF   CAF  CAD  CAE  180.00  0.0  0
 DX2  CONST_45  HAE   CAE  CAD  CAF  180.00  0.0  0
 DX2  CONST_47  HNAA  NAB  C7   C6   180.00  0.0  0
 DX2  CONST_48  HN2   N2   C2   N1     0.00  0.0  0
 DX2  CONST_49  HN2A  N2   C2   N1   180.00  0.0  0
 DX2  CONST_50  HN4   N4   C4   N3     0.00  0.0  0
 DX2  CONST_51  HN4A  N4   C4   N3   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
 DX2  plan-1  C6    0.020
 DX2  plan-1  CAG   0.020
 DX2  plan-1  CAE   0.020
 DX2  plan-1  CAD   0.020
 DX2  plan-1  CAF   0.020
 DX2  plan-1  CAH   0.020
 DX2  plan-1  CAN   0.020
 DX2  plan-1  HAG   0.020
 DX2  plan-1  HAE   0.020
 DX2  plan-1  HAD   0.020
 DX2  plan-1  HAF   0.020
 DX2  plan-1  HAH   0.020
 DX2  plan-2  C4    0.020
 DX2  plan-2  C6    0.020
 DX2  plan-2  C7    0.020
 DX2  plan-2  N1    0.020
 DX2  plan-2  N3    0.020
 DX2  plan-2  CAN   0.020
 DX2  plan-2  N5    0.020
 DX2  plan-2  C4A   0.020
 DX2  plan-2  N4    0.020
 DX2  plan-2  C2    0.020
 DX2  plan-2  C8A   0.020
 DX2  plan-2  N8    0.020
 DX2  plan-2  NAB   0.020
 DX2  plan-2  N2    0.020
 DX2  plan-3  C4    0.020
 DX2  plan-3  N4    0.020
 DX2  plan-3  HN4   0.020
 DX2  plan-3  HN4A  0.020
 DX2  plan-4  C7    0.020
 DX2  plan-4  NAB   0.020
 DX2  plan-4  HNAB  0.020
 DX2  plan-4  HNAA  0.020
 DX2  plan-5  C2    0.020
 DX2  plan-5  HN2   0.020
 DX2  plan-5  HN2A  0.020
 DX2  plan-5  N2    0.020

