# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:03:45 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-aminopteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2nccnc2C(=O)N1
#
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
 PE0  PE0  2-aminopteridin-4(3H)-one  ligand  17  12  .  2021-08-19  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PE0
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
 PE0  C1    C  CR66  0  -0.032  -0.5797   0.0001  -0.5625
 PE0  C4    C  CR6   0   0.541  -1.4440  -0.0104   0.6186
 PE0  O4    O  OC    0  -0.436  -2.6562  -0.0132   0.6071
 PE0  N2    N  NR16  0  -0.715  -0.7317  -0.0179   1.7986
 PE0  C3    C  CR6   0   0.699   0.6342  -0.0177   1.8767
 PE0  N6    N  NH2   0  -0.820   1.1617  -0.0437   3.0986
 PE0  N1    N  N     0  -0.504   1.4111  -0.0091   0.8279
 PE0  C2    C  CR66  0   0.389   0.8164  -0.0016  -0.3840
 PE0  N3    N  N     0  -0.384   1.6205   0.0067  -1.4597
 PE0  C6    C  CR16  0  -0.087   1.0440   0.0175  -2.6391
 PE0  C5    C  CR16  0  -0.142  -0.3481   0.0194  -2.8035
 PE0  N4    N  N     0  -0.345  -1.1499   0.0102  -1.7622
 PE0  HN2   H  HNR6  0   0.432  -1.2745  -0.0311   2.6535
 PE0  HN61  H  HNH2  0   0.419   2.1608   0.0179   3.1957
 PE0  HN62  H  HNH2  0   0.422   0.6041   0.0504   3.9299
 PE0  H6    H  HCR6  0   0.283   1.6914   0.0248  -3.5087
 PE0  H5    H  HCR6  0   0.278  -0.7891   0.0285  -3.7922

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
 PE0  C1  C4    aromatic  1.464  0.020  1.464
 PE0  C1  C2    aromatic  1.407  0.020  1.407
 PE0  C1  N4    aromatic  1.328  0.020  1.328
 PE0  C4  O4    double    1.212  0.020  1.212
 PE0  C4  N2    aromatic  1.378  0.020  1.378
 PE0  N2  C3    aromatic  1.368  0.020  1.368
 PE0  N2  HN2   single    0.860  0.020  1.020
 PE0  C3  N6    single    1.331  0.020  1.331
 PE0  C3  N1    aromatic  1.305  0.020  1.305
 PE0  N6  HN61  single    0.860  0.020  1.020
 PE0  N6  HN62  single    0.860  0.020  1.020
 PE0  N1  C2    aromatic  1.350  0.020  1.350
 PE0  C2  N3    aromatic  1.343  0.020  1.343
 PE0  N3  C6    aromatic  1.313  0.020  1.313
 PE0  C6  C5    aromatic  1.402  0.020  1.402
 PE0  C6  H6    single    0.930  0.020  1.080
 PE0  C5  N4    aromatic  1.314  0.020  1.314
 PE0  C5  H5    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
 PE0  N4    C1  C2    122.71  3.000
 PE0  N4    C1  C4    118.38  3.000
 PE0  C2    C1  C4    118.91  3.000
 PE0  N2    C4  O4    121.66  3.000
 PE0  N2    C4  C1    112.69  3.000
 PE0  O4    C4  C1    125.66  3.000
 PE0  HN2   N2  C3    119.13  3.000
 PE0  HN2   N2  C4    116.47  3.000
 PE0  C3    N2  C4    124.39  3.000
 PE0  N1    C3  N6    120.12  3.000
 PE0  N1    C3  N2    123.25  3.000
 PE0  N6    C3  N2    116.62  3.000
 PE0  HN62  N6  HN61  117.74  3.000
 PE0  HN62  N6  C3    122.50  3.000
 PE0  HN61  N6  C3    118.76  3.000
 PE0  C2    N1  C3    117.33  3.000
 PE0  N3    C2  N1    117.08  3.000
 PE0  N3    C2  C1    119.49  3.000
 PE0  N1    C2  C1    123.43  3.000
 PE0  C6    N3  C2    117.17  3.000
 PE0  H6    C6  C5    119.93  3.000
 PE0  H6    C6  N3    117.28  3.000
 PE0  C5    C6  N3    122.79  3.000
 PE0  H5    C5  N4    118.36  3.000
 PE0  H5    C5  C6    120.78  3.000
 PE0  N4    C5  C6    120.86  3.000
 PE0  C5    N4  C1    116.98  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
 PE0  CONST_01  C3    N2  C4  C1    0.00  0.0  0
 PE0  CONST_02  C3    N1  C2  C1    0.00  0.0  0
 PE0  CONST_03  C6    N3  C2  C1    0.00  0.0  0
 PE0  CONST_04  C6    C5  N4  C1    0.00  0.0  0
 PE0  CONST_05  N1    C2  C1  C4    0.00  0.0  0
 PE0  CONST_06  N3    C2  C1  C4  180.00  0.0  0
 PE0  CONST_07  C5    N4  C1  C4  180.00  0.0  0
 PE0  CONST_08  N1    C3  N2  C4    0.00  0.0  0
 PE0  CONST_09  C2    C1  C4  N2    0.00  0.0  0
 PE0  CONST_10  N4    C1  C4  N2  180.00  0.0  0
 PE0  CONST_11  C2    N1  C3  N2    0.00  0.0  0
 PE0  CONST_12  N3    C2  N1  C3  180.00  0.0  0
 PE0  CONST_13  N4    C1  C2  N1  180.00  0.0  0
 PE0  CONST_14  C6    N3  C2  N1  180.00  0.0  0
 PE0  CONST_15  C5    N4  C1  C2    0.00  0.0  0
 PE0  CONST_16  C5    C6  N3  C2    0.00  0.0  0
 PE0  CONST_17  N4    C1  C2  N3    0.00  0.0  0
 PE0  CONST_18  N4    C5  C6  N3    0.00  0.0  0
 PE0  CONST_19  N6    C3  N2  C4  180.00  0.0  0
 PE0  CONST_20  C2    C1  C4  O4  180.00  0.0  0
 PE0  CONST_21  N4    C1  C4  O4    0.00  0.0  0
 PE0  CONST_22  C3    N2  C4  O4  180.00  0.0  0
 PE0  CONST_23  C2    N1  C3  N6  180.00  0.0  0
 PE0  CONST_24  HN2   N2  C4  C1  180.00  0.0  0
 PE0  CONST_25  H5    C5  N4  C1  180.00  0.0  0
 PE0  CONST_26  H6    C6  N3  C2  180.00  0.0  0
 PE0  CONST_27  HN61  N6  C3  N2  180.00  0.0  0
 PE0  CONST_28  HN62  N6  C3  N2    0.00  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
 PE0  plan-1  C1    0.020
 PE0  plan-1  C4    0.020
 PE0  plan-1  O4    0.020
 PE0  plan-1  N2    0.020
 PE0  plan-1  C3    0.020
 PE0  plan-1  N6    0.020
 PE0  plan-1  N1    0.020
 PE0  plan-1  C2    0.020
 PE0  plan-1  N3    0.020
 PE0  plan-1  C6    0.020
 PE0  plan-1  C5    0.020
 PE0  plan-1  N4    0.020
 PE0  plan-1  HN2   0.020
 PE0  plan-1  H6    0.020
 PE0  plan-1  H5    0.020
 PE0  plan-2  C3    0.020
 PE0  plan-2  N6    0.020
 PE0  plan-2  HN61  0.020
 PE0  plan-2  HN62  0.020

