# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:17:08 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2[nH]c(N)nc2C1=O
#
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
 209  209  8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione  ligand  23  14  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_209
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
 209  N1    N  NR6   0  -0.603   0.6511  -0.0191   1.7065
 209  C2    C  CR6   0   0.518   1.4936  -0.0359   0.5764
 209  C3    C  CR56  0  -0.039   0.7669  -0.0498  -0.6472
 209  C4    C  CR56  0   0.649  -0.5961  -0.0510  -0.6270
 209  N5    N  NR6   0  -0.589  -1.3659  -0.0350   0.4881
 209  C6    C  CR6   0   0.742  -0.7340  -0.0210   1.7120
 209  N7    N  N     0  -0.494   1.2267  -0.0574  -1.9481
 209  C8    C  CR5   0   0.602   0.1523  -0.0704  -2.6792
 209  N9    N  NR15  0  -0.703  -0.9982  -0.0673  -1.9200
 209  N10   N  NH2   0  -0.849   0.0928  -0.1531  -4.0384
 209  C11   C  CH3   0  -0.560  -2.8149  -0.0406   0.3800
 209  C15   C  CH3   0  -0.527   1.2677  -0.0015   3.0282
 209  O19   O  OC    0  -0.492  -1.3605  -0.0101   2.7548
 209  O20   O  OC    0  -0.473   2.7075  -0.0370   0.6881
 209  HN9   H  HNR5  0   0.437  -1.9459  -0.0923  -2.2669
 209  H101  H  HNH2  0   0.396   0.9615   0.0801  -4.4936
 209  H102  H  HNH2  0   0.397  -0.6935   0.3015  -4.4768
 209  H111  H  HCH3  0   0.285  -3.2494  -0.0019   1.3714
 209  H112  H  HCH3  0   0.267  -3.1532   0.8282  -0.1836
 209  H113  H  HCH3  0   0.267  -3.1531  -0.9495  -0.1163
 209  H151  H  HCH3  0   0.252   0.9831  -0.8835   3.5979
 209  H152  H  HCH3  0   0.266   2.3438   0.0054   2.9086
 209  H153  H  HCH3  0   0.253   0.9696   0.8877   3.5796

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
 209  N1   C2    aromatic  1.410  0.020  1.410
 209  N1   C6    aromatic  1.385  0.020  1.385
 209  N1   C15   single    1.459  0.020  1.459
 209  C2   C3    aromatic  1.423  0.020  1.423
 209  C2   O20   double    1.219  0.020  1.219
 209  C3   C4    aromatic  1.363  0.020  1.363
 209  C3   N7    aromatic  1.380  0.020  1.380
 209  C4   N5    aromatic  1.355  0.020  1.355
 209  C4   N9    aromatic  1.354  0.020  1.354
 209  N5   C6    aromatic  1.378  0.020  1.378
 209  N5   C11   single    1.453  0.020  1.453
 209  C6   O19   double    1.217  0.020  1.217
 209  N7   C8    aromatic  1.300  0.020  1.300
 209  C8   N9    aromatic  1.378  0.020  1.378
 209  C8   N10   single    1.363  0.020  1.363
 209  N9   HN9   single    0.860  0.020  1.020
 209  N10  H101  single    0.890  0.020  1.040
 209  N10  H102  single    0.890  0.020  1.040
 209  C11  H111  single    0.970  0.020  1.090
 209  C11  H112  single    0.970  0.020  1.090
 209  C11  H113  single    0.970  0.020  1.090
 209  C15  H151  single    0.970  0.020  1.090
 209  C15  H152  single    0.970  0.020  1.090
 209  C15  H153  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
 209  C15   N1   C6    114.78  3.000
 209  C15   N1   C2    118.29  3.000
 209  C6    N1   C2    126.93  3.000
 209  O20   C2   C3    125.96  3.000
 209  O20   C2   N1    121.45  3.000
 209  C3    C2   N1    112.59  3.000
 209  N7    C3   C4    110.32  3.000
 209  N7    C3   C2    129.82  3.000
 209  C4    C3   C2    119.86  3.000
 209  N9    C4   N5    128.11  3.000
 209  N9    C4   C3    106.43  3.000
 209  N5    C4   C3    125.47  3.000
 209  C11   N5   C6    121.58  3.000
 209  C11   N5   C4    120.35  3.000
 209  C6    N5   C4    118.07  3.000
 209  O19   C6   N5    121.70  3.000
 209  O19   C6   N1    121.22  3.000
 209  N5    C6   N1    117.08  3.000
 209  C8    N7   C3    104.77  3.000
 209  N10   C8   N9    120.86  3.000
 209  N10   C8   N7    126.70  3.000
 209  N9    C8   N7    112.34  3.000
 209  HN9   N9   C8    126.46  3.000
 209  HN9   N9   C4    127.39  3.000
 209  C8    N9   C4    106.14  3.000
 209  H102  N10  H101  111.80  3.000
 209  H102  N10  C8    116.11  3.000
 209  H101  N10  C8    113.49  3.000
 209  H113  C11  H112  109.47  3.000
 209  H113  C11  H111  108.79  3.000
 209  H112  C11  H111  108.69  3.000
 209  H113  C11  N5    110.29  3.000
 209  H112  C11  N5    110.19  3.000
 209  H111  C11  N5    109.38  3.000
 209  H153  C15  H152  108.85  3.000
 209  H153  C15  H151  109.00  3.000
 209  H152  C15  H151  108.84  3.000
 209  H153  C15  N1    110.69  3.000
 209  H152  C15  N1    108.67  3.000
 209  H151  C15  N1    110.74  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
 209  CONST_01  C4    C3   C2  N1      0.00   0.0  0
 209  CONST_02  N7    C3   C2  N1    180.00   0.0  0
 209  CONST_03  C4    N5   C6  N1      0.00   0.0  0
 209  CONST_04  N5    C6   N1  C2      0.00   0.0  0
 209  CONST_05  N5    C4   C3  C2      0.00   0.0  0
 209  CONST_06  N9    C4   C3  C2    180.00   0.0  0
 209  CONST_07  C8    N7   C3  C2    180.00   0.0  0
 209  CONST_08  C6    N1   C2  C3      0.00   0.0  0
 209  CONST_09  C6    N5   C4  C3      0.00   0.0  0
 209  CONST_10  C8    N9   C4  C3      0.00   0.0  0
 209  CONST_11  N9    C8   N7  C3      0.00   0.0  0
 209  CONST_12  C8    N7   C3  C4      0.00   0.0  0
 209  CONST_13  N7    C8   N9  C4      0.00   0.0  0
 209  CONST_14  N7    C3   C4  N5    180.00   0.0  0
 209  CONST_15  C8    N9   C4  N5    180.00   0.0  0
 209  CONST_16  N9    C4   N5  C6    180.00   0.0  0
 209  CONST_17  N9    C4   C3  N7      0.00   0.0  0
 209  CONST_18  C11   N5   C6  N1    180.00   0.0  0
 209  CONST_19  O19   C6   N1  C2    180.00   0.0  0
 209  CONST_20  C15   N1   C2  C3    180.00   0.0  0
 209  CONST_21  C11   N5   C4  C3    180.00   0.0  0
 209  CONST_22  N10   C8   N7  C3    180.00   0.0  0
 209  CONST_23  O20   C2   C3  C4    180.00   0.0  0
 209  CONST_24  O19   C6   N5  C4    180.00   0.0  0
 209  CONST_25  N10   C8   N9  C4    180.00   0.0  0
 209  CONST_26  C15   N1   C6  N5    180.00   0.0  0
 209  CONST_27  O20   C2   N1  C6    180.00   0.0  0
 209  CONST_28  O20   C2   C3  N7      0.00   0.0  0
 209  CONST_29  C11   N5   C4  N9      0.00   0.0  0
 209  CONST_30  HN9   N9   C4  C3    180.00   0.0  0
 209  CONST_31  O19   C6   N5  C11     0.00   0.0  0
 209  CONST_32  O20   C2   N1  C15     0.00   0.0  0
 209  CONST_33  O19   C6   N1  C15     0.00   0.0  0
 209  Var_01    H151  C15  N1  C2   -118.95  30.0  2
 209  Var_02    H111  C11  N5  C4   -178.67  30.0  2

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
 209  plan-1  N1    0.020
 209  plan-1  C2    0.020
 209  plan-1  C3    0.020
 209  plan-1  C4    0.020
 209  plan-1  N5    0.020
 209  plan-1  C6    0.020
 209  plan-1  N7    0.020
 209  plan-1  C8    0.020
 209  plan-1  N9    0.020
 209  plan-1  N10   0.020
 209  plan-1  C11   0.020
 209  plan-1  C15   0.020
 209  plan-1  O19   0.020
 209  plan-1  O20   0.020
 209  plan-1  HN9   0.020
 209  plan-2  C8    0.020
 209  plan-2  N10   0.020
 209  plan-2  H101  0.020
 209  plan-2  H102  0.020

