# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:06:04 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 9-methyl-2-(methylamino)-1H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC1=Nc2n(C)cnc2C(=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
 UAN  UAN  9-methyl-2-(methylamino)-1H-purin-6-one  ligand  22  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UAN
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
 UAN  O     O  O     0  -0.479  -0.1792  -3.0646   0.0254
 UAN  C2    C  CR6   0   0.493  -0.0285  -1.8533   0.0190
 UAN  N1    N  NR16  0  -0.743   1.2556  -1.2971   0.0255
 UAN  C3    C  CR56  0  -0.091  -1.0200  -0.8299   0.0049
 UAN  N4    N  N     0  -0.445  -2.3881  -0.9090  -0.0087
 UAN  C5    C  CR15  0   0.085  -2.7823   0.3290  -0.0191
 UAN  N3    N  NR5   0  -0.485  -1.7476   1.2252  -0.0143
 UAN  C6    C  CH3   0  -0.527  -1.8360   2.6669  -0.0114
 UAN  C4    C  CR56  0   0.499  -0.6075   0.4910   0.0024
 UAN  N2    N  N     0  -0.520   0.6424   0.9763   0.0114
 UAN  C1    C  CR6   0   0.744   1.5583   0.0390   0.0191
 UAN  N     N  NH1   0  -0.666   2.8530   0.3702   0.0162
 UAN  C     C  CH3   0  -0.509   3.2944   1.7437   0.0420
 UAN  H1    H  HNR6  0   0.421   2.0167  -1.9640   0.0367
 UAN  H5    H  HCR5  0   0.284  -3.8090   0.6634  -0.0329
 UAN  H61C  H  HCH3  0   0.261  -1.5014   3.0744   0.9409
 UAN  H62C  H  HCH3  0   0.262  -1.2250   3.0832  -0.8091
 UAN  H63C  H  HCH3  0   0.266  -2.8698   2.9580  -0.1752
 UAN  H     H  HNH1  0   0.413   3.5486  -0.3541   0.0551
 UAN  HC1   H  HCH3  0   0.241   2.9146   2.3013  -0.8140
 UAN  HC2   H  HCH3  0   0.239   2.9774   2.2553   0.9518
 UAN  HC3   H  HCH3  0   0.256   4.3796   1.7485   0.0029

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
 UAN  O   C2    double    1.221  0.020  1.221
 UAN  C2  N1    single    1.399  0.020  1.399
 UAN  C2  C3    single    1.425  0.020  1.425
 UAN  N1  C1    single    1.370  0.020  1.370
 UAN  C3  N4    aromatic  1.371  0.020  1.371
 UAN  C3  C4    aromatic  1.384  0.020  1.384
 UAN  N4  C5    aromatic  1.299  0.020  1.299
 UAN  C5  N3    aromatic  1.369  0.020  1.369
 UAN  N3  C6    single    1.444  0.020  1.444
 UAN  N3  C4    aromatic  1.356  0.020  1.356
 UAN  C4  N2    single    1.341  0.020  1.341
 UAN  N2  C1    double    1.311  0.020  1.311
 UAN  C1  N     single    1.336  0.020  1.336
 UAN  N   C     single    1.443  0.020  1.443
 UAN  N1  H1    single    0.860  0.020  1.020
 UAN  C5  H5    single    0.930  0.020  1.080
 UAN  C6  H61C  single    0.970  0.020  1.090
 UAN  C6  H62C  single    0.970  0.020  1.090
 UAN  C6  H63C  single    0.970  0.020  1.090
 UAN  N   H     single    0.860  0.020  1.020
 UAN  C   HC1   single    0.970  0.020  1.090
 UAN  C   HC2   single    0.970  0.020  1.090
 UAN  C   HC3   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
 UAN  C3    C2  N1    110.68  3.000
 UAN  C3    C2  O     128.82  3.000
 UAN  N1    C2  O     120.51  3.000
 UAN  H1    N1  C1    118.46  3.000
 UAN  H1    N1  C2    115.36  3.000
 UAN  C1    N1  C2    126.18  3.000
 UAN  C4    C3  N4    110.65  3.000
 UAN  C4    C3  C2    118.57  3.000
 UAN  N4    C3  C2    130.79  3.000
 UAN  C5    N4  C3    104.35  3.000
 UAN  H5    C5  N3    121.07  3.000
 UAN  H5    C5  N4    125.70  3.000
 UAN  N3    C5  N4    113.23  3.000
 UAN  C4    N3  C6    126.28  3.000
 UAN  C4    N3  C5    106.32  3.000
 UAN  C6    N3  C5    127.39  3.000
 UAN  H63C  C6  H62C  108.74  3.000
 UAN  H63C  C6  H61C  108.91  3.000
 UAN  H62C  C6  H61C  109.01  3.000
 UAN  H63C  C6  N3    108.99  3.000
 UAN  H62C  C6  N3    110.25  3.000
 UAN  H61C  C6  N3    110.89  3.000
 UAN  N2    C4  N3    126.00  3.000
 UAN  N2    C4  C3    128.56  3.000
 UAN  N3    C4  C3    105.44  3.000
 UAN  C1    N2  C4    113.12  3.000
 UAN  N     C1  N2    119.99  3.000
 UAN  N     C1  N1    117.12  3.000
 UAN  N2    C1  N1    122.90  3.000
 UAN  H     N   C     118.27  3.000
 UAN  H     N   C1    119.46  3.000
 UAN  C     N   C1    122.16  3.000
 UAN  HC3   C   HC2   108.57  3.000
 UAN  HC3   C   HC1   108.53  3.000
 UAN  HC2   C   HC1   108.29  3.000
 UAN  HC3   C   N     108.01  3.000
 UAN  HC2   C   N     111.87  3.000
 UAN  HC1   C   N     111.49  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
 UAN  CONST_01  N3    C5  N4  C3    0.00   0.0  0
 UAN  CONST_02  C5    N3  C4  C3    0.00   0.0  0
 UAN  CONST_03  N3    C4  C3  N4    0.00   0.0  0
 UAN  CONST_04  C4    N3  C5  N4    0.00   0.0  0
 UAN  CONST_05  C4    C3  N4  C5    0.00   0.0  0
 UAN  CONST_06  N2    C1  N1  C2    0.00   0.0  0
 UAN  CONST_07  C4    N2  C1  N1    0.00   0.0  0
 UAN  CONST_08  C1    N1  C2  C3    0.00   0.0  0
 UAN  CONST_09  C6    N3  C4  C3  180.00   0.0  0
 UAN  CONST_10  C6    N3  C5  N4  180.00   0.0  0
 UAN  CONST_11  N2    C4  N3  C6    0.00   0.0  0
 UAN  CONST_12  C1    N1  C2  O   180.00   0.0  0
 UAN  CONST_13  N     C1  N1  C2  180.00   0.0  0
 UAN  CONST_14  N     C1  N2  C4  180.00   0.0  0
 UAN  CONST_15  H5    C5  N4  C3  180.00   0.0  0
 UAN  CONST_16  H1    N1  C2  C3  180.00   0.0  0
 UAN  CONST_17  C     N   C1  N1  180.00   0.0  0
 UAN  CONST_18  C     N   C1  N2    0.00   0.0  0
 UAN  CONST_19  H     N   C1  N1    0.00   0.0  0
 UAN  Var_01    H61C  C6  N3  C5  110.83  30.0  2
 UAN  Var_02    HC1   C   N   C1  -59.14  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
 UAN  plan-1  O   0.020
 UAN  plan-1  C2  0.020
 UAN  plan-1  N1  0.020
 UAN  plan-1  C3  0.020
 UAN  plan-1  N4  0.020
 UAN  plan-1  C5  0.020
 UAN  plan-1  N3  0.020
 UAN  plan-1  C6  0.020
 UAN  plan-1  C4  0.020
 UAN  plan-1  N2  0.020
 UAN  plan-1  C1  0.020
 UAN  plan-1  N   0.020
 UAN  plan-1  C   0.020
 UAN  plan-1  H1  0.020
 UAN  plan-1  H5  0.020
 UAN  plan-1  H   0.020

