# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:43:12 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 9-(4-hydroxybutyl)-2-(phenylamino)-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
#
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
 BPG  BPG  9-(4-hydroxybutyl)-2-(phenylamino)-1,9-dihydro-6H-purin-6-one  ligand  39  22  .  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_BPG
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
 BPG  C3'   C  CH2   0  -0.135   0.3854   0.7294   4.6254
 BPG  O3'   O  OH1   0  -0.674  -0.0393   0.2471   5.8817
 BPG  C2'   C  CH2   0  -0.465   0.9624  -0.4204   3.8225
 BPG  C12   C  CH2   0  -0.450   1.4509   0.0455   2.4573
 BPG  C1'   C  CH2   0  -0.299   1.9690  -1.1165   1.6227
 BPG  N9    N  NR5   0  -0.497   2.4165  -0.6959   0.3088
 BPG  C4    C  CR56  0   0.524   1.6267  -0.2895  -0.7157
 BPG  N3    N  N     0  -0.522   0.2849  -0.2344  -0.7040
 BPG  C2    C  CR6   0   0.767  -0.2261   0.2011  -1.8188
 BPG  N2    N  NH1   0  -0.799  -1.5605   0.3396  -1.9935
 BPG  N1    N  NR16  0  -0.758   0.5383   0.5526  -2.8991
 BPG  C6    C  CR6   0   0.501   1.9367   0.5061  -2.9728
 BPG  O6    O  O     0  -0.470   2.5144   0.8428  -3.9916
 BPG  C5    C  CR56  0  -0.087   2.4892   0.0398  -1.7431
 BPG  N7    N  N     0  -0.446   3.7892  -0.1541  -1.3610
 BPG  C8    C  CR15  0   0.092   3.7046  -0.5875  -0.1377
 BPG  C04   C  CR16  0  -0.273  -4.8603  -0.1537   0.5518
 BPG  C05   C  CR16  0  -0.245  -5.0029   0.2633  -0.7660
 BPG  C06   C  CR16  0  -0.351  -3.8930   0.4140  -1.5776
 BPG  C01   C  CR6   0   0.364  -2.6090   0.1492  -1.0894
 BPG  C02   C  CR16  0  -0.311  -2.4629  -0.2720   0.2331
 BPG  C03   C  CR16  0  -0.244  -3.5883  -0.4161   1.0355
 BPG  H3'1  H  HCH2  0   0.189  -0.4475   1.1753   4.0649
 BPG  H3'2  H  HCH2  0   0.192   1.1470   1.5134   4.7335
 BPG  H3'   H  HOH1  0   0.453  -0.3864   0.9887   6.3850
 BPG  H2'1  H  HCH2  0   0.230   1.7882  -0.8763   4.3771
 BPG  H2'2  H  HCH2  0   0.227   0.1979  -1.1935   3.6957
 BPG  H121  H  HCH2  0   0.238   0.6348   0.5381   1.9215
 BPG  H122  H  HCH2  0   0.239   2.2450   0.7878   2.5752
 BPG  H1'1  H  HCH2  0   0.270   2.8124  -1.6013   2.1148
 BPG  H1'2  H  HCH2  0   0.263   1.1931  -1.8730   1.4939
 BPG  HN21  H  HNH1  0   0.423  -1.8564   0.6551  -2.9044
 BPG  HN1   H  HNR6  0   0.427   0.0765   0.8977  -3.7313
 BPG  H8    H  HCR5  0   0.289   4.5386  -0.8520   0.4955
 BPG  H051  H  HCR6  0   0.261  -5.9844   0.4741  -1.1696
 BPG  H061  H  HCR6  0   0.272  -4.0213   0.7410  -2.6033
 BPG  H021  H  HCR6  0   0.294  -1.4873  -0.4890   0.6342
 BPG  H031  H  HCR6  0   0.257  -3.4565  -0.7428   2.0592
 BPG  H041  H  HCR6  0   0.255  -5.7270  -0.2727   1.1879

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
 BPG  C3'  O3'   single    1.411  0.020  1.411
 BPG  C3'  C2'   single    1.516  0.020  1.516
 BPG  C3'  H3'1  single    0.970  0.020  1.090
 BPG  C3'  H3'2  single    0.970  0.020  1.090
 BPG  O3'  H3'   single    0.850  0.020  0.980
 BPG  C2'  C12   single    1.523  0.020  1.523
 BPG  C2'  H2'1  single    0.970  0.020  1.090
 BPG  C2'  H2'2  single    0.970  0.020  1.090
 BPG  C12  C1'   single    1.522  0.020  1.522
 BPG  C12  H121  single    0.970  0.020  1.090
 BPG  C12  H122  single    0.970  0.020  1.090
 BPG  C1'  N9    single    1.450  0.020  1.450
 BPG  C1'  H1'1  single    0.970  0.020  1.090
 BPG  C1'  H1'2  single    0.970  0.020  1.090
 BPG  N9   C4    aromatic  1.356  0.020  1.356
 BPG  N9   C8    aromatic  1.368  0.020  1.368
 BPG  C4   N3    single    1.343  0.020  1.343
 BPG  C4   C5    aromatic  1.381  0.020  1.381
 BPG  N3   C2    double    1.301  0.020  1.301
 BPG  C2   N2    single    1.353  0.020  1.353
 BPG  C2   N1    single    1.369  0.020  1.369
 BPG  N2   C01   single    1.398  0.020  1.398
 BPG  N2   HN21  single    0.860  0.020  1.020
 BPG  N1   C6    single    1.401  0.020  1.401
 BPG  N1   HN1   single    0.860  0.020  1.020
 BPG  C6   O6    double    1.219  0.020  1.219
 BPG  C6   C5    single    1.427  0.020  1.427
 BPG  C5   N7    aromatic  1.369  0.020  1.369
 BPG  N7   C8    aromatic  1.301  0.020  1.301
 BPG  C8   H8    single    0.930  0.020  1.080
 BPG  C04  C05   aromatic  1.390  0.020  1.390
 BPG  C04  C03   aromatic  1.386  0.020  1.386
 BPG  C04  H041  single    0.930  0.020  1.080
 BPG  C05  C06   aromatic  1.383  0.020  1.383
 BPG  C05  H051  single    0.930  0.020  1.080
 BPG  C06  C01   aromatic  1.399  0.020  1.399
 BPG  C06  H061  single    0.930  0.020  1.080
 BPG  C01  C02   aromatic  1.396  0.020  1.396
 BPG  C02  C03   aromatic  1.390  0.020  1.390
 BPG  C02  H021  single    0.930  0.020  1.080
 BPG  C03  H031  single    0.930  0.020  1.080

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
 BPG  H3'2  C3'  H3'1  106.63  3.000
 BPG  H3'2  C3'  C2'   109.24  3.000
 BPG  H3'1  C3'  C2'   109.03  3.000
 BPG  H3'2  C3'  O3'   111.41  3.000
 BPG  H3'1  C3'  O3'   111.39  3.000
 BPG  C2'   C3'  O3'   109.07  3.000
 BPG  H3'   O3'  C3'   108.12  3.000
 BPG  H2'2  C2'  H2'1  106.94  3.000
 BPG  H2'2  C2'  C12   109.65  3.000
 BPG  H2'1  C2'  C12   109.86  3.000
 BPG  H2'2  C2'  C3'   109.34  3.000
 BPG  H2'1  C2'  C3'   109.55  3.000
 BPG  C12   C2'  C3'   111.39  3.000
 BPG  H122  C12  H121  106.80  3.000
 BPG  H122  C12  C1'   109.29  3.000
 BPG  H121  C12  C1'   109.23  3.000
 BPG  H122  C12  C2'   110.13  3.000
 BPG  H121  C12  C2'   109.73  3.000
 BPG  C1'   C12  C2'   111.55  3.000
 BPG  H1'2  C1'  H1'1  107.16  3.000
 BPG  H1'2  C1'  N9    108.27  3.000
 BPG  H1'1  C1'  N9    107.41  3.000
 BPG  H1'2  C1'  C12   110.61  3.000
 BPG  H1'1  C1'  C12   110.82  3.000
 BPG  N9    C1'  C12   112.37  3.000
 BPG  C8    N9   C4    106.16  3.000
 BPG  C8    N9   C1'   127.54  3.000
 BPG  C4    N9   C1'   126.27  3.000
 BPG  C5    C4   N3    128.36  3.000
 BPG  C5    C4   N9    105.65  3.000
 BPG  N3    C4   N9    126.00  3.000
 BPG  C2    N3   C4    113.49  3.000
 BPG  N1    C2   N2    114.99  3.000
 BPG  N1    C2   N3    122.85  3.000
 BPG  N2    C2   N3    122.15  3.000
 BPG  HN21  N2   C01   114.00  3.000
 BPG  HN21  N2   C2    115.99  3.000
 BPG  C01   N2   C2    129.98  3.000
 BPG  HN1   N1   C6    115.05  3.000
 BPG  HN1   N1   C2    118.77  3.000
 BPG  C6    N1   C2    126.17  3.000
 BPG  C5    C6   O6    128.86  3.000
 BPG  C5    C6   N1    110.61  3.000
 BPG  O6    C6   N1    120.53  3.000
 BPG  N7    C5   C6    130.91  3.000
 BPG  N7    C5   C4    110.59  3.000
 BPG  C6    C5   C4    118.51  3.000
 BPG  C8    N7   C5    104.36  3.000
 BPG  H8    C8   N7    125.66  3.000
 BPG  H8    C8   N9    121.10  3.000
 BPG  N7    C8   N9    113.25  3.000
 BPG  H041  C04  C03   120.62  3.000
 BPG  H041  C04  C05   120.57  3.000
 BPG  C03   C04  C05   118.81  3.000
 BPG  H051  C05  C06   119.20  3.000
 BPG  H051  C05  C04   120.35  3.000
 BPG  C06   C05  C04   120.45  3.000
 BPG  H061  C06  C01   119.72  3.000
 BPG  H061  C06  C05   119.54  3.000
 BPG  C01   C06  C05   120.74  3.000
 BPG  C02   C01  C06   118.94  3.000
 BPG  C02   C01  N2    125.14  3.000
 BPG  C06   C01  N2    115.92  3.000
 BPG  H021  C02  C03   119.85  3.000
 BPG  H021  C02  C01   120.57  3.000
 BPG  C03   C02  C01   119.58  3.000
 BPG  H031  C03  C02   118.60  3.000
 BPG  H031  C03  C04   119.92  3.000
 BPG  C02   C03  C04   121.48  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
 BPG  CONST_01  N7    C5   C4   N9      0.00   0.0  0
 BPG  CONST_02  C5    N7   C8   N9      0.00   0.0  0
 BPG  CONST_03  N7    C8   N9   C4      0.00   0.0  0
 BPG  CONST_04  C8    N7   C5   C4      0.00   0.0  0
 BPG  CONST_05  C8    N9   C4   C5      0.00   0.0  0
 BPG  CONST_06  C01   C06  C05  C04     0.00   0.0  0
 BPG  CONST_07  C01   C02  C03  C04     0.00   0.0  0
 BPG  CONST_08  C02   C03  C04  C05     0.00   0.0  0
 BPG  CONST_09  C02   C01  C06  C05     0.00   0.0  0
 BPG  CONST_10  C03   C04  C05  C06     0.00   0.0  0
 BPG  CONST_11  C03   C02  C01  C06     0.00   0.0  0
 BPG  CONST_12  N1    C2   N3   C4      0.00   0.0  0
 BPG  CONST_13  C6    N1   C2   N3      0.00   0.0  0
 BPG  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 BPG  CONST_15  N3    C4   N9   C1'     0.00   0.0  0
 BPG  CONST_16  C5    C4   N9   C1'   180.00   0.0  0
 BPG  CONST_17  N7    C8   N9   C1'   180.00   0.0  0
 BPG  CONST_18  C05   C06  C01  N2    180.00   0.0  0
 BPG  CONST_19  C03   C02  C01  N2    180.00   0.0  0
 BPG  CONST_20  C01   N2   C2   N3      0.00   0.0  0
 BPG  CONST_21  C06   C01  N2   C2    180.00   0.0  0
 BPG  CONST_22  C02   C01  N2   C2      0.00   0.0  0
 BPG  CONST_23  C01   N2   C2   N1    180.00   0.0  0
 BPG  CONST_24  N2    C2   N3   C4    180.00   0.0  0
 BPG  CONST_25  O6    C6   N1   C2    180.00   0.0  0
 BPG  CONST_26  C6    N1   C2   N2    180.00   0.0  0
 BPG  CONST_27  H8    C8   N9   C4    180.00   0.0  0
 BPG  CONST_28  H061  C06  C05  C04   180.00   0.0  0
 BPG  CONST_29  H021  C02  C03  C04   180.00   0.0  0
 BPG  CONST_30  H031  C03  C04  C05   180.00   0.0  0
 BPG  CONST_31  H041  C04  C05  C06   180.00   0.0  0
 BPG  CONST_32  H051  C05  C06  C01   180.00   0.0  0
 BPG  CONST_33  HN1   N1   C2   N3    180.00   0.0  0
 BPG  CONST_34  HN21  N2   C01  C06     0.00   0.0  0
 BPG  Var_01    C4    N9   C1'  C12   -71.39  30.0  2
 BPG  Var_02    N9    C1'  C12  C2'   178.94  30.0  3
 BPG  Var_03    C1'   C12  C2'  C3'  -177.26  30.0  3
 BPG  Var_04    C12   C2'  C3'  O3'  -179.46  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
 BPG  plan-1  N2    0.020
 BPG  plan-1  C04   0.020
 BPG  plan-1  C05   0.020
 BPG  plan-1  C06   0.020
 BPG  plan-1  C01   0.020
 BPG  plan-1  C02   0.020
 BPG  plan-1  C03   0.020
 BPG  plan-1  H051  0.020
 BPG  plan-1  H061  0.020
 BPG  plan-1  H021  0.020
 BPG  plan-1  H031  0.020
 BPG  plan-1  H041  0.020
 BPG  plan-2  C1'   0.020
 BPG  plan-2  N9    0.020
 BPG  plan-2  C4    0.020
 BPG  plan-2  N3    0.020
 BPG  plan-2  C2    0.020
 BPG  plan-2  N2    0.020
 BPG  plan-2  N1    0.020
 BPG  plan-2  C6    0.020
 BPG  plan-2  O6    0.020
 BPG  plan-2  C5    0.020
 BPG  plan-2  N7    0.020
 BPG  plan-2  C8    0.020
 BPG  plan-2  C01   0.020
 BPG  plan-2  HN21  0.020
 BPG  plan-2  HN1   0.020
 BPG  plan-2  H8    0.020

