# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:01:11 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 2-amino-9-methyl-9H-purin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2c(O)nc(N)nc12
#
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
 9MG  9MG  2-amino-9-methyl-9H-purin-6-ol  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MG
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
 9MG  C1    C  CH3   0  -0.527   1.5965   0.0008   2.7756
 9MG  N2    N  NR5   0  -0.494   0.4473   0.0692   1.9039
 9MG  C3    C  CR15  0   0.102  -0.8689   0.1519   2.2739
 9MG  N4    N  N     0  -0.452  -1.6931   0.2001   1.2713
 9MG  C5    C  CR56  0  -0.108  -0.8752   0.1470   0.1695
 9MG  C6    C  CR6   0   0.477  -1.1015   0.1527  -1.2081
 9MG  O7    O  OH1   0  -0.585  -2.3089   0.2188  -1.7513
 9MG  N8    N  N     0  -0.495  -0.0895   0.0890  -2.0429
 9MG  C9    C  CR6   0   0.535   1.1621   0.0167  -1.5482
 9MG  N10   N  NH2   0  -0.822   2.1570  -0.0038  -2.4618
 9MG  N11   N  N     0  -0.499   1.5098  -0.0030  -0.2618
 9MG  C12   C  CR56  0   0.511   0.4618   0.0650   0.5453
 9MG  H11   H  HCH3  0   0.262   2.1555  -0.9162   2.6014
 9MG  H12   H  HCH3  0   0.262   2.2527   0.8535   2.6136
 9MG  H13   H  HCH3  0   0.267   1.2561   0.0120   3.8071
 9MG  H3    H  HCR5  0   0.290  -1.1502   0.1722   3.3167
 9MG  HO7   H  HOH1  0   0.489  -2.9868   0.2606  -1.0640
 9MG  H101  H  HNH2  0   0.394   1.9238  -0.2040  -3.4184
 9MG  H102  H  HNH2  0   0.393   3.0796  -0.2624  -2.1581

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
 9MG  C1   N2    single    1.444  0.020  1.444
 9MG  C1   H11   single    0.970  0.020  1.090
 9MG  C1   H12   single    0.970  0.020  1.090
 9MG  C1   H13   single    0.970  0.020  1.090
 9MG  N2   C3    aromatic  1.370  0.020  1.370
 9MG  N2   C12   aromatic  1.359  0.020  1.359
 9MG  C3   N4    aromatic  1.299  0.020  1.299
 9MG  C3   H3    single    0.930  0.020  1.080
 9MG  N4   C5    aromatic  1.373  0.020  1.373
 9MG  C5   C6    aromatic  1.396  0.020  1.396
 9MG  C5   C12   aromatic  1.391  0.020  1.391
 9MG  C6   O7    single    1.326  0.020  1.326
 9MG  C6   N8    aromatic  1.313  0.020  1.313
 9MG  O7   HO7   single    0.850  0.020  0.980
 9MG  N8   C9    aromatic  1.348  0.020  1.348
 9MG  C9   N10   single    1.351  0.020  1.351
 9MG  C9   N11   aromatic  1.333  0.020  1.333
 9MG  N10  H101  single    0.890  0.020  1.040
 9MG  N10  H102  single    0.890  0.020  1.040
 9MG  N11  C12   aromatic  1.324  0.020  1.324

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
 9MG  H13   C1   H12   108.80  3.000
 9MG  H13   C1   H11   108.76  3.000
 9MG  H12   C1   H11   109.08  3.000
 9MG  H13   C1   N2    108.87  3.000
 9MG  H12   C1   N2    110.67  3.000
 9MG  H11   C1   N2    110.62  3.000
 9MG  C12   N2   C3    106.30  3.000
 9MG  C12   N2   C1    126.51  3.000
 9MG  C3    N2   C1    127.20  3.000
 9MG  H3    C3   N4    125.40  3.000
 9MG  H3    C3   N2    120.81  3.000
 9MG  N4    C3   N2    113.80  3.000
 9MG  C5    N4   C3    103.89  3.000
 9MG  C12   C5   C6    115.00  3.000
 9MG  C12   C5   N4    110.97  3.000
 9MG  C6    C5   N4    134.03  3.000
 9MG  N8    C6   O7    116.35  3.000
 9MG  N8    C6   C5    120.13  3.000
 9MG  O7    C6   C5    123.52  3.000
 9MG  HO7   O7   C6    110.47  3.000
 9MG  C9    N8   C6    119.00  3.000
 9MG  N11   C9   N10   117.41  3.000
 9MG  N11   C9   N8    126.68  3.000
 9MG  N10   C9   N8    115.88  3.000
 9MG  H102  N10  H101  116.70  3.000
 9MG  H102  N10  C9    118.40  3.000
 9MG  H101  N10  C9    118.42  3.000
 9MG  C12   N11  C9    112.40  3.000
 9MG  N11   C12  C5    126.78  3.000
 9MG  N11   C12  N2    128.17  3.000
 9MG  C5    C12  N2    105.05  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
 9MG  CONST_01  C5    N4   C3   N2     0.00   0.0  0
 9MG  CONST_02  N4    C5   C12  N2     0.00   0.0  0
 9MG  CONST_03  C6    C5   C12  N2   180.00   0.0  0
 9MG  CONST_04  C9    N11  C12  N2   180.00   0.0  0
 9MG  CONST_05  C5    C12  N2   C3     0.00   0.0  0
 9MG  CONST_06  N11   C12  N2   C3   180.00   0.0  0
 9MG  CONST_07  C6    C5   N4   C3   180.00   0.0  0
 9MG  CONST_08  C12   C5   N4   C3     0.00   0.0  0
 9MG  CONST_09  C12   N2   C3   N4     0.00   0.0  0
 9MG  CONST_10  N8    C6   C5   N4   180.00   0.0  0
 9MG  CONST_11  N11   C12  C5   N4   180.00   0.0  0
 9MG  CONST_12  C9    N8   C6   C5     0.00   0.0  0
 9MG  CONST_13  C9    N11  C12  C5     0.00   0.0  0
 9MG  CONST_14  N11   C12  C5   C6     0.00   0.0  0
 9MG  CONST_15  N11   C9   N8   C6     0.00   0.0  0
 9MG  CONST_16  C12   C5   C6   N8     0.00   0.0  0
 9MG  CONST_17  C12   N11  C9   N8     0.00   0.0  0
 9MG  CONST_18  N4    C3   N2   C1   180.00   0.0  0
 9MG  CONST_19  C5    C12  N2   C1   180.00   0.0  0
 9MG  CONST_20  N11   C12  N2   C1     0.00   0.0  0
 9MG  CONST_21  O7    C6   C5   N4     0.00   0.0  0
 9MG  CONST_22  N10   C9   N8   C6   180.00   0.0  0
 9MG  CONST_23  C12   C5   C6   O7   180.00   0.0  0
 9MG  CONST_24  C9    N8   C6   O7   180.00   0.0  0
 9MG  CONST_25  C12   N11  C9   N10  180.00   0.0  0
 9MG  CONST_26  H3    C3   N4   C5   180.00   0.0  0
 9MG  CONST_28  H102  N10  C9   N8   180.00   0.0  0
 9MG  Var_01    H11   C1   N2   C3   120.19  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
 9MG  plan-1  C1    0.020
 9MG  plan-1  N2    0.020
 9MG  plan-1  C3    0.020
 9MG  plan-1  N4    0.020
 9MG  plan-1  C5    0.020
 9MG  plan-1  C6    0.020
 9MG  plan-1  O7    0.020
 9MG  plan-1  N8    0.020
 9MG  plan-1  C9    0.020
 9MG  plan-1  N10   0.020
 9MG  plan-1  N11   0.020
 9MG  plan-1  C12   0.020
 9MG  plan-1  H3    0.020
 9MG  plan-2  C9    0.020
 9MG  plan-2  N10   0.020
 9MG  plan-2  H101  0.020
 9MG  plan-2  H102  0.020

