# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:53:43 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(COCCO)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
 AC2  AC2  2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one  ligand  27  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AC2
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
 AC2  C3'   C  CH2   0  -0.182   0.8606   1.2371   4.2770
 AC2  O3'   O  OH1   0  -0.671  -0.4507   1.2565   4.7912
 AC2  C2'   C  CH2   0  -0.173   1.0891  -0.0515   3.5308
 AC2  O1'   O  O2    0  -0.476   0.2545  -0.0908   2.3929
 AC2  C1'   C  CH2   0  -0.015   0.4337  -1.2483   1.6361
 AC2  N9    N  NR5   0  -0.528  -0.3479  -1.1271   0.4423
 AC2  C8    C  CR15  0   0.098  -1.6470  -1.5346   0.2655
 AC2  N7    N  N     0  -0.441  -2.1259  -1.2128  -0.8945
 AC2  C5    C  CR56  0  -0.090  -1.1002  -0.5476  -1.5191
 AC2  C6    C  CR6   0   0.504  -1.0304   0.0407  -2.8148
 AC2  O6    O  O     0  -0.473  -1.8874   0.0889  -3.6809
 AC2  N1    N  NR16  0  -0.726   0.2302   0.6144  -3.0261
 AC2  C2    C  CR6   0   0.687   1.2729   0.6176  -2.1448
 AC2  N2    N  NH2   0  -0.830   2.3945   1.2457  -2.5303
 AC2  N3    N  N     0  -0.509   1.2029   0.0744  -0.9548
 AC2  C4    C  CR56  0   0.505   0.0112  -0.4806  -0.7007
 AC2  H3'1  H  HCH2  0   0.207   1.6148   1.2898   5.0718
 AC2  H3'2  H  HCH2  0   0.203   1.0483   2.0831   3.6031
 AC2  HO'3  H  HOH1  0   0.456  -0.5661   2.0758   5.2803
 AC2  H2'1  H  HCH2  0   0.214   0.8956  -0.9086   4.1905
 AC2  H2'2  H  HCH2  0   0.217   2.1465  -0.1005   3.2392
 AC2  H1'1  H  HCH2  0   0.243   0.0999  -2.1439   2.1712
 AC2  H1'2  H  HCH2  0   0.238   1.4820  -1.3897   1.3527
 AC2  H8    H  HCR5  0   0.292  -2.1723  -2.0743   1.0396
 AC2  HN1   H  HNR6  0   0.426   0.3585   1.0680  -3.9219
 AC2  HN21  H  HNH2  0   0.412   3.2163   1.1026  -1.9676
 AC2  HN22  H  HNH2  0   0.414   2.5572   1.4556  -3.5008

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
 AC2  C3'  O3'   single    1.409  0.020  1.409
 AC2  C3'  C2'   single    1.507  0.020  1.507
 AC2  C3'  H3'1  single    0.970  0.020  1.090
 AC2  C3'  H3'2  single    0.970  0.020  1.090
 AC2  O3'  HO'3  single    0.850  0.020  0.980
 AC2  C2'  O1'   single    1.412  0.020  1.412
 AC2  C2'  H2'1  single    0.970  0.020  1.090
 AC2  C2'  H2'2  single    0.970  0.020  1.090
 AC2  O1'  C1'   single    1.394  0.020  1.394
 AC2  C1'  N9    single    1.432  0.020  1.432
 AC2  C1'  H1'1  single    0.970  0.020  1.090
 AC2  C1'  H1'2  single    0.970  0.020  1.090
 AC2  N9   C8    aromatic  1.373  0.020  1.373
 AC2  N9   C4    aromatic  1.361  0.020  1.361
 AC2  C8   N7    aromatic  1.296  0.020  1.296
 AC2  C8   H8    single    0.930  0.020  1.080
 AC2  N7   C5    aromatic  1.373  0.020  1.373
 AC2  C5   C6    single    1.425  0.020  1.425
 AC2  C5   C4    aromatic  1.382  0.020  1.382
 AC2  C6   O6    double    1.219  0.020  1.219
 AC2  C6   N1    single    1.401  0.020  1.401
 AC2  N1   C2    single    1.365  0.020  1.365
 AC2  N1   HN1   single    0.860  0.020  1.020
 AC2  C2   N2    single    1.342  0.020  1.342
 AC2  C2   N3    double    1.310  0.020  1.310
 AC2  N2   HN21  single    0.890  0.020  1.040
 AC2  N2   HN22  single    0.890  0.020  1.040
 AC2  N3   C4    single    1.339  0.020  1.339

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
 AC2  H3'2  C3'  H3'1  106.87  3.000
 AC2  H3'2  C3'  C2'   109.22  3.000
 AC2  H3'1  C3'  C2'   107.20  3.000
 AC2  H3'2  C3'  O3'   111.88  3.000
 AC2  H3'1  C3'  O3'   112.02  3.000
 AC2  C2'   C3'  O3'   109.50  3.000
 AC2  HO'3  O3'  C3'   108.02  3.000
 AC2  H2'2  C2'  H2'1  107.11  3.000
 AC2  H2'2  C2'  O1'   110.74  3.000
 AC2  H2'1  C2'  O1'   110.99  3.000
 AC2  H2'2  C2'  C3'   108.40  3.000
 AC2  H2'1  C2'  C3'   110.07  3.000
 AC2  O1'   C2'  C3'   109.48  3.000
 AC2  C1'   O1'  C2'   112.62  3.000
 AC2  H1'2  C1'  H1'1  108.22  3.000
 AC2  H1'2  C1'  N9    108.52  3.000
 AC2  H1'1  C1'  N9    108.07  3.000
 AC2  H1'2  C1'  O1'   111.75  3.000
 AC2  H1'1  C1'  O1'   111.99  3.000
 AC2  N9    C1'  O1'   108.18  3.000
 AC2  C4    N9   C8    106.41  3.000
 AC2  C4    N9   C1'   126.59  3.000
 AC2  C8    N9   C1'   126.77  3.000
 AC2  H8    C8   N7    125.88  3.000
 AC2  H8    C8   N9    121.08  3.000
 AC2  N7    C8   N9    113.03  3.000
 AC2  C5    N7   C8    104.57  3.000
 AC2  C4    C5   C6    118.63  3.000
 AC2  C4    C5   N7    110.79  3.000
 AC2  C6    C5   N7    130.58  3.000
 AC2  N1    C6   O6    120.60  3.000
 AC2  N1    C6   C5    110.51  3.000
 AC2  O6    C6   C5    128.89  3.000
 AC2  HN1   N1   C2    118.25  3.000
 AC2  HN1   N1   C6    115.53  3.000
 AC2  C2    N1   C6    126.21  3.000
 AC2  N3    C2   N2    119.98  3.000
 AC2  N3    C2   N1    122.99  3.000
 AC2  N2    C2   N1    117.00  3.000
 AC2  HN22  N2   HN21  115.91  3.000
 AC2  HN22  N2   C2    120.65  3.000
 AC2  HN21  N2   C2    117.09  3.000
 AC2  C4    N3   C2    113.07  3.000
 AC2  N3    C4   C5    128.57  3.000
 AC2  N3    C4   N9    126.23  3.000
 AC2  C5    C4   N9    105.19  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
 AC2  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 AC2  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 AC2  CONST_03  C5    C4   N9   C8      0.00   0.0  0
 AC2  CONST_04  C4    C5   N7   C8      0.00   0.0  0
 AC2  CONST_05  C4    N9   C8   N7      0.00   0.0  0
 AC2  CONST_06  C2    N1   C6   C5      0.00   0.0  0
 AC2  CONST_07  N3    C2   N1   C6      0.00   0.0  0
 AC2  CONST_08  C4    N3   C2   N1      0.00   0.0  0
 AC2  CONST_09  N7    C8   N9   C1'   180.00   0.0  0
 AC2  CONST_10  C5    C4   N9   C1'   180.00   0.0  0
 AC2  CONST_11  N3    C4   N9   C1'     0.00   0.0  0
 AC2  CONST_12  N2    C2   N1   C6    180.00   0.0  0
 AC2  CONST_13  C2    N1   C6   O6    180.00   0.0  0
 AC2  CONST_14  C4    N3   C2   N2    180.00   0.0  0
 AC2  CONST_15  H8    C8   N7   C5    180.00   0.0  0
 AC2  CONST_16  HN1   N1   C6   C5    180.00   0.0  0
 AC2  CONST_17  HN21  N2   C2   N1    180.00   0.0  0
 AC2  Var_01    C8    N9   C1'  O1'   -90.59  30.0  2
 AC2  Var_02    N9    C1'  O1'  C2'  -174.04  30.0  3
 AC2  Var_03    O1'   C2'  C3'  O3'    65.61  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
 AC2  plan-1  C1'   0.020
 AC2  plan-1  N9    0.020
 AC2  plan-1  C8    0.020
 AC2  plan-1  N7    0.020
 AC2  plan-1  C5    0.020
 AC2  plan-1  C6    0.020
 AC2  plan-1  O6    0.020
 AC2  plan-1  N1    0.020
 AC2  plan-1  C2    0.020
 AC2  plan-1  N2    0.020
 AC2  plan-1  N3    0.020
 AC2  plan-1  C4    0.020
 AC2  plan-1  H8    0.020
 AC2  plan-1  HN1   0.020
 AC2  plan-1  HN21  0.020
 AC2  plan-1  HN22  0.020

