# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:48:32 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(N)=O)c3N=C(N)NC(=O)c13
#
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
 93G  93G  2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium  ligand  40  25  .  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_93G
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
 93G  N1    N  NR16  0  -0.733   4.4794  -1.6844   0.2223
 93G  C2    C  CR6   0   0.727   3.3065  -2.1212  -0.3287
 93G  N2    N  NH2   0  -0.823   3.1732  -3.4267  -0.5212
 93G  N3    N  N     0  -0.503   2.3302  -1.3043  -0.6702
 93G  C4    C  CR56  0   0.519   2.6038  -0.0303  -0.4220
 93G  C5    C  CR56  0   0.089   3.7449   0.4994   0.1293
 93G  C6    C  CR6   0   0.563   4.8193  -0.3612   0.5045
 93G  O6    O  O     0  -0.441   5.8887  -0.0633   0.9956
 93G  N7    N  NR5   0  -0.466   3.5744   1.8649   0.2020
 93G  C8    C  CR15  0   0.262   2.3881   2.1490  -0.2839
 93G  N9    N  NR5   1  -0.498   1.7764   1.0294  -0.6870
 93G  CG    C  CR6   0  -0.014  -1.9447   0.3668  -0.4481
 93G  NN    N  NH2   0  -0.811  -4.7720  -0.9196   2.5003
 93G  ON    O  O     0  -0.533  -6.4009  -0.6375   0.9901
 93G  CZ    C  CR6   0   0.383  -4.6675   0.0823  -1.0529
 93G  C1'   C  CH2   0  -0.457   0.4332   0.9310  -1.1957
 93G  C2'   C  C     0   0.366  -0.5297   0.5308  -0.0839
 93G  O2'   O  O     0  -0.380  -0.1129   0.3688   1.0404
 93G  CD1   C  CR16  0  -0.275  -2.4205   0.5968  -1.7461
 93G  CD2   C  CR16  0  -0.293  -2.8525  -0.0180   0.5323
 93G  CE1   C  CR16  0  -0.325  -3.7539   0.4590  -2.0447
 93G  CE2   C  CR6   0  -0.167  -4.2037  -0.1759   0.2596
 93G  CM7   C  CH3   0  -0.523   4.5383   2.8305   0.7040
 93G  HN1   H  HNR6  0   0.440   5.1852  -2.3729   0.4549
 93G  HN2   H  HNH2  0   0.429   3.8732  -4.0913  -0.2389
 93G  HN2A  H  HNH2  0   0.426   2.3117  -3.7810  -0.9006
 93G  H8    H  HCR5  0   0.373   1.9703   3.1395  -0.3615
 93G  HOH   H  HOH1  0   0.484  -6.4299  -0.2758  -0.5530
 93G  HNN   H  HNH2  0   0.418  -5.4413  -1.2155   3.1931
 93G  HNNA  H  HNH2  0   0.426  -3.8038  -0.9532   2.7645
 93G  H1'   H  HCH2  0   0.338   0.1504   1.8937  -1.6220
 93G  H1'A  H  HCH2  0   0.332   0.4169   0.2010  -2.0061
 93G  HD1   H  HCR6  0   0.278  -1.7520   0.8921  -2.5443
 93G  HD2   H  HCR6  0   0.265  -2.4689  -0.1879   1.5302
 93G  HE1   H  HCR6  0   0.283  -4.1149   0.6466  -3.0473
 93G  HM7   H  HCH3  0   0.286   5.4263   2.8175   0.0789
 93G  HM7A  H  HCH3  0   0.283   4.0876   3.8168   0.6749
 93G  HM7B  H  HCH3  0   0.286   4.8029   2.5815   1.7267
 93G  OH    O  OH1   0  -0.611  -5.9400  -0.0205  -1.3847
 93G  CN    C  C     0   0.595  -5.1956  -0.5952   1.2831

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
 93G  N1   C2    single    1.368  0.020  1.368
 93G  N1   C6    single    1.395  0.020  1.395
 93G  C2   N2    single    1.326  0.020  1.326
 93G  C2   N3    double    1.318  0.020  1.318
 93G  N3   C4    single    1.326  0.020  1.326
 93G  C4   C5    aromatic  1.374  0.020  1.374
 93G  C4   N9    aromatic  1.370  0.020  1.370
 93G  C5   C6    single    1.427  0.020  1.427
 93G  C5   N7    aromatic  1.378  0.020  1.378
 93G  C6   O6    double    1.214  0.020  1.214
 93G  N7   C8    aromatic  1.313  0.020  1.313
 93G  N7   CM7   single    1.454  0.020  1.454
 93G  C8   N9    aromatic  1.338  0.020  1.338
 93G  N9   C1'   single    1.440  0.020  1.440
 93G  CG   C2'   single    1.470  0.020  1.470
 93G  CG   CD1   aromatic  1.401  0.020  1.401
 93G  CG   CD2   aromatic  1.390  0.020  1.390
 93G  OH   CZ    single    1.319  0.020  1.319
 93G  CN   NN    single    1.329  0.020  1.329
 93G  CN   ON    double    1.241  0.020  1.241
 93G  CN   CE2   single    1.486  0.020  1.486
 93G  CZ   CE1   aromatic  1.400  0.020  1.400
 93G  CZ   CE2   aromatic  1.416  0.020  1.416
 93G  C1'  C2'   single    1.524  0.020  1.524
 93G  C2'  O2'   double    1.210  0.020  1.210
 93G  CD1  CE1   aromatic  1.373  0.020  1.373
 93G  CD2  CE2   aromatic  1.387  0.020  1.387
 93G  N1   HN1   single    0.860  0.020  1.020
 93G  N2   HN2   single    0.860  0.020  1.020
 93G  N2   HN2A  single    0.860  0.020  1.020
 93G  C8   H8    single    0.930  0.020  1.080
 93G  OH   HOH   single    0.850  0.020  0.980
 93G  NN   HNN   single    0.860  0.020  1.020
 93G  NN   HNNA  single    0.860  0.020  1.020
 93G  C1'  H1'   single    0.970  0.020  1.090
 93G  C1'  H1'A  single    0.970  0.020  1.090
 93G  CD1  HD1   single    0.930  0.020  1.080
 93G  CD2  HD2   single    0.930  0.020  1.080
 93G  CE1  HE1   single    0.930  0.020  1.080
 93G  CM7  HM7   single    0.970  0.020  1.090
 93G  CM7  HM7A  single    0.970  0.020  1.090
 93G  CM7  HM7B  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
 93G  HN1   N1   C6    115.37  3.000
 93G  HN1   N1   C2    118.22  3.000
 93G  C6    N1   C2    126.41  3.000
 93G  N3    C2   N2    119.87  3.000
 93G  N3    C2   N1    122.80  3.000
 93G  N2    C2   N1    117.33  3.000
 93G  HN2A  N2   HN2   117.98  3.000
 93G  HN2A  N2   C2    119.18  3.000
 93G  HN2   N2   C2    122.67  3.000
 93G  C4    N3   C2    113.20  3.000
 93G  N9    C4   C5    106.32  3.000
 93G  N9    C4   N3    125.59  3.000
 93G  C5    C4   N3    128.09  3.000
 93G  N7    C5   C6    132.61  3.000
 93G  N7    C5   C4    107.49  3.000
 93G  C6    C5   C4    119.90  3.000
 93G  O6    C6   C5    128.44  3.000
 93G  O6    C6   N1    121.96  3.000
 93G  C5    C6   N1    109.60  3.000
 93G  CM7   N7   C8    125.67  3.000
 93G  CM7   N7   C5    126.47  3.000
 93G  C8    N7   C5    107.86  3.000
 93G  H8    C8   N9    124.76  3.000
 93G  H8    C8   N7    125.15  3.000
 93G  N9    C8   N7    110.09  3.000
 93G  C1'   N9   C8    126.17  3.000
 93G  C1'   N9   C4    125.37  3.000
 93G  C8    N9   C4    108.23  3.000
 93G  CD2   CG   CD1   118.48  3.000
 93G  CD2   CG   C2'   118.98  3.000
 93G  CD1   CG   C2'   122.54  3.000
 93G  HNNA  NN   HNN   116.73  3.000
 93G  HNNA  NN   CN    123.81  3.000
 93G  HNN   NN   CN    119.31  3.000
 93G  CE2   CZ   CE1   119.47  3.000
 93G  CE2   CZ   OH    122.35  3.000
 93G  CE1   CZ   OH    118.18  3.000
 93G  H1'A  C1'  H1'   107.24  3.000
 93G  H1'A  C1'  C2'   110.89  3.000
 93G  H1'   C1'  C2'   110.68  3.000
 93G  H1'A  C1'  N9    108.80  3.000
 93G  H1'   C1'  N9    108.66  3.000
 93G  C2'   C1'  N9    110.47  3.000
 93G  O2'   C2'  C1'   119.69  3.000
 93G  O2'   C2'  CG    123.15  3.000
 93G  C1'   C2'  CG    117.17  3.000
 93G  HD1   CD1  CE1   117.82  3.000
 93G  HD1   CD1  CG    121.21  3.000
 93G  CE1   CD1  CG    120.96  3.000
 93G  HD2   CD2  CE2   120.56  3.000
 93G  HD2   CD2  CG    117.52  3.000
 93G  CE2   CD2  CG    121.92  3.000
 93G  HE1   CE1  CD1   120.54  3.000
 93G  HE1   CE1  CZ    119.03  3.000
 93G  CD1   CE1  CZ    120.43  3.000
 93G  CD2   CE2  CZ    118.72  3.000
 93G  CD2   CE2  CN    123.16  3.000
 93G  CZ    CE2  CN    118.12  3.000
 93G  HM7B  CM7  HM7A  109.58  3.000
 93G  HM7B  CM7  HM7   109.90  3.000
 93G  HM7A  CM7  HM7   109.58  3.000
 93G  HM7B  CM7  N7    109.55  3.000
 93G  HM7A  CM7  N7    108.61  3.000
 93G  HM7   CM7  N7    109.60  3.000
 93G  HOH   OH   CZ    106.48  3.000
 93G  CE2   CN   ON    119.69  3.000
 93G  CE2   CN   NN    119.14  3.000
 93G  ON    CN   NN    121.16  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
 93G  CONST_01  C8    N7   C5   C4      0.00   0.0  0
 93G  CONST_02  N7    C8   N9   C4      0.00   0.0  0
 93G  CONST_03  C8    N9   C4   C5      0.00   0.0  0
 93G  CONST_04  N9    C8   N7   C5      0.00   0.0  0
 93G  CONST_05  N9    C4   C5   N7      0.00   0.0  0
 93G  CONST_06  CZ    CE1  CD1  CG      0.00   0.0  0
 93G  CONST_07  CZ    CE2  CD2  CG      0.00   0.0  0
 93G  CONST_08  CE2   CD2  CG   CD1     0.00   0.0  0
 93G  CONST_09  CE2   CZ   CE1  CD1     0.00   0.0  0
 93G  CONST_10  CE1   CD1  CG   CD2     0.00   0.0  0
 93G  CONST_11  CE1   CZ   CE2  CD2     0.00   0.0  0
 93G  CONST_12  C4    N3   C2   N1      0.00   0.0  0
 93G  CONST_13  C5    C6   N1   C2      0.00   0.0  0
 93G  CONST_14  C6    N1   C2   N3      0.00   0.0  0
 93G  CONST_15  C1'   N9   C4   N3      0.00   0.0  0
 93G  CONST_16  CM7   N7   C5   C4    180.00   0.0  0
 93G  CONST_17  C1'   N9   C4   C5    180.00   0.0  0
 93G  CONST_18  CM7   N7   C5   C6      0.00   0.0  0
 93G  CONST_19  C1'   N9   C8   N7    180.00   0.0  0
 93G  CONST_20  CM7   N7   C8   N9    180.00   0.0  0
 93G  CONST_21  CN    CE2  CD2  CG    180.00   0.0  0
 93G  CONST_22  CD1   CE1  CZ   OH    180.00   0.0  0
 93G  CONST_23  CD2   CE2  CZ   OH    180.00   0.0  0
 93G  CONST_24  CE1   CZ   CE2  CN    180.00   0.0  0
 93G  CONST_25  CE1   CD1  CG   C2'   180.00   0.0  0
 93G  CONST_26  CE2   CD2  CG   C2'   180.00   0.0  0
 93G  CONST_27  O6    C6   N1   C2    180.00   0.0  0
 93G  CONST_28  C6    N1   C2   N2    180.00   0.0  0
 93G  CONST_29  C4    N3   C2   N2    180.00   0.0  0
 93G  CONST_30  H8    C8   N9   C4    180.00   0.0  0
 93G  CONST_31  HE1   CE1  CD1  CG    180.00   0.0  0
 93G  CONST_32  HD1   CD1  CE1  CZ    180.00   0.0  0
 93G  CONST_33  HD2   CD2  CE2  CZ    180.00   0.0  0
 93G  CONST_34  HN1   N1   C2   N3    180.00   0.0  0
 93G  CONST_35  HN2   N2   C2   N1      0.00   0.0  0
 93G  CONST_36  HN2A  N2   C2   N1    180.00   0.0  0
 93G  CONST_37  HNN   NN   CN   CE2   180.00   0.0  0
 93G  CONST_38  HNNA  NN   CN   CE2     0.00   0.0  0
 93G  Var_01    C2'   C1'  N9   C4     77.52  30.0  2
 93G  Var_02    CG    C2'  C1'  N9   -179.07  30.0  3
 93G  Var_03    CZ    CE2  CN   NN    176.03  30.0  2
 93G  Var_04    CD1   CG   C2'  C1'    -1.66  30.0  2
 93G  Var_05    HM7   CM7  N7   C5     63.10  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
 93G  plan-1  CG    0.020
 93G  plan-1  CZ    0.020
 93G  plan-1  C2'   0.020
 93G  plan-1  CD1   0.020
 93G  plan-1  CD2   0.020
 93G  plan-1  CE1   0.020
 93G  plan-1  CE2   0.020
 93G  plan-1  HD1   0.020
 93G  plan-1  HD2   0.020
 93G  plan-1  HE1   0.020
 93G  plan-1  OH    0.020
 93G  plan-1  CN    0.020
 93G  plan-2  N1    0.020
 93G  plan-2  C2    0.020
 93G  plan-2  N2    0.020
 93G  plan-2  N3    0.020
 93G  plan-2  C4    0.020
 93G  plan-2  C5    0.020
 93G  plan-2  C6    0.020
 93G  plan-2  O6    0.020
 93G  plan-2  N7    0.020
 93G  plan-2  C8    0.020
 93G  plan-2  N9    0.020
 93G  plan-2  C1'   0.020
 93G  plan-2  CM7   0.020
 93G  plan-2  HN1   0.020
 93G  plan-2  HN2   0.020
 93G  plan-2  HN2A  0.020
 93G  plan-2  H8    0.020
 93G  plan-3  NN    0.020
 93G  plan-3  ON    0.020
 93G  plan-3  CE2   0.020
 93G  plan-3  HNN   0.020
 93G  plan-3  HNNA  0.020
 93G  plan-3  CN    0.020
 93G  plan-4  CG    0.020
 93G  plan-4  C1'   0.020
 93G  plan-4  C2'   0.020
 93G  plan-4  O2'   0.020

