# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:53:32 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cn2cnc(N)c3ncnc23)on1
#
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
 W57  W57  3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine  ligand  28  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_W57
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
 W57  C10   C  CR5   0   0.471  -45.1087  -30.8265   1.8939
 W57  C17   C  CR16  0   0.167  -47.3282  -29.0418   3.3537
 W57  C02   C  CR6   0   0.453  -47.6526  -28.8384   5.6224
 W57  C03   C  CR56  0   0.041  -46.2711  -28.9514   5.8113
 W57  C05   C  CR15  0   0.005  -44.2692  -29.0957   6.3986
 W57  C07   C  CR56  0   0.433  -45.4505  -29.1244   4.6926
 W57  C09   C  CH2   0  -0.457  -45.1712  -29.3863   2.2580
 W57  C11   C  CR15  0  -0.550  -45.5131  -31.4914   0.7896
 W57  C12   C  CR5   0   0.481  -45.1696  -32.8386   1.0933
 W57  C14   C  CH3   0  -0.436  -45.9581  -33.7779  -0.8984
 W57  N01   N  NH2   0  -0.801  -48.5194  -28.6828   6.6131
 W57  N04   N  N     0  -0.469  -45.4767  -28.9372   6.9157
 W57  N06   N  N     0  -0.484  -44.1800  -29.2174   5.0506
 W57  N08   N  NR6   0  -0.488  -45.9951  -29.1652   3.4399
 W57  N15   N  N     0  -0.208  -44.6205  -32.9459   2.2710
 W57  N18   N  N     0  -0.471  -48.1389  -28.8850   4.3574
 W57  O13   O  O2    0  -0.445  -45.3331  -33.9340   0.3707
 W57  O16   O  O     0  -0.330  -44.5793  -31.6747   2.7719
 W57  H171  H  HCR6  0   0.306  -47.7411  -29.0736   2.3528
 W57  H051  H  HCR5  0   0.239  -43.3815  -29.1288   7.0169
 W57  H091  H  HCH2  0   0.326  -44.1766  -28.9896   2.4625
 W57  H092  H  HCH2  0   0.327  -45.5863  -28.8239   1.4239
 W57  H111  H  HCR5  0   0.307  -45.9806  -31.0862  -0.0913
 W57  H141  H  HCH3  0   0.269  -46.0015  -34.7680  -1.3428
 W57  H142  H  HCH3  0   0.241  -46.9728  -33.3887  -0.7980
 W57  H143  H  HCH3  0   0.241  -45.3804  -33.1201  -1.5503
 W57  H011  H  HNH2  0   0.412  -49.5063  -28.6259   6.4266
 W57  H012  H  HNH2  0   0.419  -48.2116  -28.6599   7.5701

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
 W57  C14  O13   single    1.423  0.020  1.423
 W57  O13  C12   single    1.322  0.020  1.322
 W57  C11  C12   aromatic  1.423  0.020  1.423
 W57  C11  C10   aromatic  1.351  0.020  1.351
 W57  C12  N15   aromatic  1.304  0.020  1.304
 W57  C10  C09   single    1.487  0.020  1.487
 W57  C10  O16   aromatic  1.331  0.020  1.331
 W57  N15  O16   aromatic  1.367  0.020  1.367
 W57  C09  N08   single    1.458  0.020  1.458
 W57  C17  N08   aromatic  1.342  0.020  1.342
 W57  C17  N18   aromatic  1.300  0.020  1.300
 W57  N08  C07   aromatic  1.367  0.020  1.367
 W57  N18  C02   aromatic  1.356  0.020  1.356
 W57  C07  N06   aromatic  1.323  0.020  1.323
 W57  C07  C03   aromatic  1.398  0.020  1.398
 W57  N06  C05   aromatic  1.356  0.020  1.356
 W57  C02  C03   aromatic  1.399  0.020  1.399
 W57  C02  N01   single    1.326  0.020  1.326
 W57  C03  N04   aromatic  1.360  0.020  1.360
 W57  C05  N04   aromatic  1.323  0.020  1.323
 W57  C17  H171  single    0.930  0.020  1.080
 W57  C05  H051  single    0.930  0.020  1.080
 W57  C09  H091  single    0.970  0.020  1.090
 W57  C09  H092  single    0.970  0.020  1.090
 W57  C11  H111  single    0.930  0.020  1.080
 W57  C14  H141  single    0.970  0.020  1.090
 W57  C14  H142  single    0.970  0.020  1.090
 W57  C14  H143  single    0.970  0.020  1.090
 W57  N01  H011  single    0.860  0.020  1.020
 W57  N01  H012  single    0.860  0.020  1.020

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
 W57  O16   C10  C11   110.17  3.000
 W57  O16   C10  C09   118.20  3.000
 W57  C11   C10  C09   131.63  3.000
 W57  H171  C17  N18   118.65  3.000
 W57  H171  C17  N08   115.81  3.000
 W57  N18   C17  N08   125.53  3.000
 W57  N18   C02  N01   117.82  3.000
 W57  N01   C02  C03   123.67  3.000
 W57  N18   C02  C03   118.51  3.000
 W57  N04   C03  C07   107.95  3.000
 W57  N04   C03  C02   133.26  3.000
 W57  C07   C03  C02   118.79  3.000
 W57  H051  C05  N06   120.73  3.000
 W57  H051  C05  N04   121.94  3.000
 W57  N06   C05  N04   117.33  3.000
 W57  N08   C07  N06   128.95  3.000
 W57  N06   C07  C03   110.83  3.000
 W57  N08   C07  C03   120.21  3.000
 W57  H092  C09  H091  107.68  3.000
 W57  H092  C09  N08   109.12  3.000
 W57  H091  C09  N08   107.96  3.000
 W57  H092  C09  C10   109.20  3.000
 W57  H091  C09  C10   111.11  3.000
 W57  N08   C09  C10   111.67  3.000
 W57  H111  C11  C12   129.48  3.000
 W57  H111  C11  C10   127.85  3.000
 W57  C12   C11  C10   102.66  3.000
 W57  O13   C12  N15   118.52  3.000
 W57  N15   C12  C11   111.86  3.000
 W57  O13   C12  C11   129.62  3.000
 W57  H143  C14  H142  109.40  3.000
 W57  H143  C14  H141  109.04  3.000
 W57  H142  C14  H141  109.00  3.000
 W57  H143  C14  O13   111.49  3.000
 W57  H142  C14  O13   111.43  3.000
 W57  H141  C14  O13   106.40  3.000
 W57  H012  N01  H011  118.39  3.000
 W57  H012  N01  C02   120.92  3.000
 W57  H011  N01  C02   120.64  3.000
 W57  C05   N04  C03   102.38  3.000
 W57  C07   N06  C05   101.51  3.000
 W57  C09   N08  C07   121.50  3.000
 W57  C07   N08  C17   116.89  3.000
 W57  C09   N08  C17   121.57  3.000
 W57  O16   N15  C12   105.49  3.000
 W57  C02   N18  C17   120.06  3.000
 W57  C14   O13  C12   116.79  3.000
 W57  N15   O16  C10   109.81  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
 W57  CONST_01  N15   C12  C11  C10    0.00   0.0  0
 W57  CONST_02  C12   N15  O16  C10    0.00   0.0  0
 W57  CONST_03  N06   C07  N08  C17  180.00   0.0  0
 W57  CONST_04  C03   C07  N08  C17    0.00   0.0  0
 W57  CONST_05  C03   C02  N18  C17    0.00   0.0  0
 W57  CONST_06  N08   C17  N18  C02    0.00   0.0  0
 W57  CONST_07  N08   C07  C03  C02    0.00   0.0  0
 W57  CONST_08  N06   C07  C03  C02  180.00   0.0  0
 W57  CONST_09  C05   N04  C03  C02  180.00   0.0  0
 W57  CONST_10  C05   N06  C07  C03    0.00   0.0  0
 W57  CONST_11  N06   C05  N04  C03    0.00   0.0  0
 W57  CONST_12  N08   C07  N06  C05  180.00   0.0  0
 W57  CONST_13  C07   C03  N04  C05    0.00   0.0  0
 W57  CONST_14  N18   C17  N08  C07    0.00   0.0  0
 W57  CONST_15  N04   C05  N06  C07    0.00   0.0  0
 W57  CONST_16  N18   C02  C03  C07    0.00   0.0  0
 W57  CONST_17  O16   N15  C12  C11    0.00   0.0  0
 W57  CONST_18  N15   O16  C10  C11    0.00   0.0  0
 W57  CONST_19  O16   C10  C11  C12    0.00   0.0  0
 W57  CONST_20  N08   C07  C03  N04  180.00   0.0  0
 W57  CONST_21  N06   C07  C03  N04    0.00   0.0  0
 W57  CONST_22  N18   C02  C03  N04  180.00   0.0  0
 W57  CONST_23  O13   C12  C11  C10  180.00   0.0  0
 W57  CONST_24  N01   C02  N18  C17  180.00   0.0  0
 W57  CONST_25  C09   N08  C07  C03  180.00   0.0  0
 W57  CONST_26  N01   C02  C03  C07  180.00   0.0  0
 W57  CONST_27  C12   C11  C10  C09  180.00   0.0  0
 W57  CONST_28  N15   O16  C10  C09  180.00   0.0  0
 W57  CONST_29  N18   C17  N08  C09  180.00   0.0  0
 W57  CONST_30  N06   C07  N08  C09    0.00   0.0  0
 W57  CONST_31  N04   C03  C02  N01    0.00   0.0  0
 W57  CONST_32  O16   N15  C12  O13  180.00   0.0  0
 W57  CONST_33  H171  C17  N18  C02  180.00   0.0  0
 W57  CONST_34  H051  C05  N04  C03  180.00   0.0  0
 W57  CONST_35  H111  C11  C12  N15  180.00   0.0  0
 W57  CONST_36  H011  N01  C02  C03  180.00   0.0  0
 W57  CONST_37  H012  N01  C02  C03    0.00   0.0  0
 W57  Var_01    C17   N08  C09  C10  -84.34  30.0  2
 W57  Var_02    N08   C09  C10  C11  117.70  30.0  2
 W57  Var_03    N15   C12  O13  C14  178.90  30.0  2
 W57  Var_04    H141  C14  O13  C12  179.72  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
 W57  plan-1  C10   0.020
 W57  plan-1  C09   0.020
 W57  plan-1  C11   0.020
 W57  plan-1  C12   0.020
 W57  plan-1  N15   0.020
 W57  plan-1  O13   0.020
 W57  plan-1  O16   0.020
 W57  plan-1  H111  0.020
 W57  plan-2  C17   0.020
 W57  plan-2  C02   0.020
 W57  plan-2  C03   0.020
 W57  plan-2  C05   0.020
 W57  plan-2  C07   0.020
 W57  plan-2  C09   0.020
 W57  plan-2  N01   0.020
 W57  plan-2  N04   0.020
 W57  plan-2  N06   0.020
 W57  plan-2  N08   0.020
 W57  plan-2  N18   0.020
 W57  plan-2  H171  0.020
 W57  plan-2  H051  0.020
 W57  plan-3  C02   0.020
 W57  plan-3  N01   0.020
 W57  plan-3  H011  0.020
 W57  plan-3  H012  0.020

