# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:50:56 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2noc3N=C(C)NC(=O)c23
#
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
 38B  38B  3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one  ligand  30  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_38B
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
 38B  CAA  C  CH3   0  -0.749   5.2136  -0.1059  -0.4617
 38B  CAB  C  CR6   0   0.489   3.7454  -0.0164  -0.2416
 38B  NAC  N  N     0  -0.463   3.2229   1.0493   0.2978
 38B  NAF  N  NR16  0  -0.686   3.0073  -1.0846  -0.6262
 38B  CAG  C  CR6   0   0.525   1.6181  -1.2242  -0.5139
 38B  OAK  O  O     0  -0.436   1.0554  -2.2227  -0.9126
 38B  CAH  C  CR56  0  -0.348   1.0580  -0.0596   0.1026
 38B  CAD  C  CR56  0   0.554   1.8975   0.9712   0.4372
 38B  OAE  O  O     0  -0.336   1.1956   1.9705   0.9473
 38B  NAJ  N  N     0  -0.150  -0.1373   1.6193   0.9634
 38B  CAI  C  CR5   0   0.276  -0.2325   0.4210   0.4643
 38B  CAL  C  CR6   0  -0.089  -1.5176  -0.2803   0.3653
 38B  CAM  C  CR16  0  -0.263  -1.6046  -1.5876   0.8322
 38B  CAN  C  CR16  0  -0.275  -2.7960  -2.2930   0.7723
 38B  CAQ  C  CR16  0  -0.237  -3.9122  -1.6826   0.2222
 38B  CAP  C  CR16  0  -0.385  -3.8478  -0.3830  -0.2609
 38B  CAO  C  CR6   0   0.385  -2.6536   0.3319  -0.1904
 38B  OAR  O  O2    0  -0.459  -2.5067   1.5851  -0.6425
 38B  CAS  C  CH3   0  -0.441  -3.6065   2.2205  -1.2678
 38B  H1   H  HCH3  0   0.283   5.4344  -0.2698  -1.5169
 38B  H2   H  HCH3  0   0.281   5.6977   0.8088  -0.1347
 38B  H3   H  HCH3  0   0.284   5.6294  -0.9462   0.0959
 38B  H4   H  HNR6  0   0.440   3.4958  -1.8666  -1.0462
 38B  H5   H  HCR6  0   0.260  -0.7286  -2.0525   1.2643
 38B  H6   H  HCR6  0   0.259  -2.8501  -3.3045   1.1505
 38B  H7   H  HCR6  0   0.267  -4.8513  -2.2174   0.1648
 38B  H8   H  HCR6  0   0.286  -4.7363   0.0600  -0.6879
 38B  H9   H  HCH3  0   0.233  -3.9353   1.6802  -2.1586
 38B  H10  H  HCH3  0   0.233  -4.4539   2.3320  -0.5873
 38B  H11  H  HCH3  0   0.263  -3.2609   3.2079  -1.5621

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
 38B  OAE  NAJ  aromatic  1.378  0.020  1.378
 38B  OAE  CAD  aromatic  1.323  0.020  1.323
 38B  NAJ  CAI  aromatic  1.302  0.020  1.302
 38B  OAR  CAS  single    1.416  0.020  1.416
 38B  OAR  CAO  single    1.340  0.020  1.340
 38B  CAD  NAC  single    1.335  0.020  1.335
 38B  CAD  CAH  aromatic  1.371  0.020  1.371
 38B  NAC  CAB  double    1.304  0.020  1.304
 38B  CAI  CAH  aromatic  1.424  0.020  1.424
 38B  CAI  CAL  single    1.467  0.020  1.467
 38B  CAO  CAL  aromatic  1.405  0.020  1.405
 38B  CAO  CAP  aromatic  1.394  0.020  1.394
 38B  CAH  CAG  single    1.432  0.020  1.432
 38B  CAL  CAM  aromatic  1.391  0.020  1.391
 38B  CAB  CAA  single    1.487  0.020  1.487
 38B  CAB  NAF  single    1.354  0.020  1.354
 38B  CAP  CAQ  aromatic  1.388  0.020  1.388
 38B  CAM  CAN  aromatic  1.386  0.020  1.386
 38B  CAG  NAF  single    1.401  0.020  1.401
 38B  CAG  OAK  double    1.214  0.020  1.214
 38B  CAQ  CAN  aromatic  1.386  0.020  1.386
 38B  CAA  H1   single    0.970  0.020  1.090
 38B  CAA  H2   single    0.970  0.020  1.090
 38B  CAA  H3   single    0.970  0.020  1.090
 38B  NAF  H4   single    0.860  0.020  1.020
 38B  CAM  H5   single    0.930  0.020  1.080
 38B  CAN  H6   single    0.930  0.020  1.080
 38B  CAQ  H7   single    0.930  0.020  1.080
 38B  CAP  H8   single    0.930  0.020  1.080
 38B  CAS  H9   single    0.970  0.020  1.090
 38B  CAS  H10  single    0.970  0.020  1.090
 38B  CAS  H11  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
 38B  H3   CAA  H2   108.98  3.000
 38B  H3   CAA  H1   107.56  3.000
 38B  H2   CAA  H1   109.14  3.000
 38B  H3   CAA  CAB  110.31  3.000
 38B  H2   CAA  CAB  110.18  3.000
 38B  H1   CAA  CAB  110.62  3.000
 38B  NAF  CAB  NAC  122.95  3.000
 38B  NAF  CAB  CAA  116.65  3.000
 38B  NAC  CAB  CAA  120.40  3.000
 38B  CAD  NAC  CAB  113.16  3.000
 38B  H4   NAF  CAG  115.76  3.000
 38B  H4   NAF  CAB  117.63  3.000
 38B  CAG  NAF  CAB  126.61  3.000
 38B  CAH  CAG  OAK  129.00  3.000
 38B  OAK  CAG  NAF  121.03  3.000
 38B  CAH  CAG  NAF  109.97  3.000
 38B  CAI  CAH  CAD  103.84  3.000
 38B  CAI  CAH  CAG  137.61  3.000
 38B  CAD  CAH  CAG  118.50  3.000
 38B  OAE  CAD  CAH  109.70  3.000
 38B  CAH  CAD  NAC  128.79  3.000
 38B  OAE  CAD  NAC  121.51  3.000
 38B  NAJ  OAE  CAD  108.97  3.000
 38B  CAI  NAJ  OAE  107.50  3.000
 38B  CAL  CAI  NAJ  122.00  3.000
 38B  CAL  CAI  CAH  127.98  3.000
 38B  NAJ  CAI  CAH  109.99  3.000
 38B  CAO  CAL  CAM  119.46  3.000
 38B  CAM  CAL  CAI  118.77  3.000
 38B  CAO  CAL  CAI  121.77  3.000
 38B  H5   CAM  CAN  119.65  3.000
 38B  H5   CAM  CAL  119.17  3.000
 38B  CAN  CAM  CAL  121.18  3.000
 38B  H6   CAN  CAQ  120.70  3.000
 38B  H6   CAN  CAM  120.27  3.000
 38B  CAQ  CAN  CAM  119.03  3.000
 38B  H7   CAQ  CAP  118.98  3.000
 38B  H7   CAQ  CAN  120.15  3.000
 38B  CAP  CAQ  CAN  120.87  3.000
 38B  H8   CAP  CAO  120.94  3.000
 38B  H8   CAP  CAQ  118.89  3.000
 38B  CAO  CAP  CAQ  120.17  3.000
 38B  OAR  CAO  CAP  123.81  3.000
 38B  CAP  CAO  CAL  119.29  3.000
 38B  OAR  CAO  CAL  116.89  3.000
 38B  CAS  OAR  CAO  118.91  3.000
 38B  H11  CAS  H10  108.82  3.000
 38B  H11  CAS  H9   108.92  3.000
 38B  H10  CAS  H9   108.96  3.000
 38B  H11  CAS  OAR  106.28  3.000
 38B  H10  CAS  OAR  111.92  3.000
 38B  H9   CAS  OAR  111.84  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
 38B  CONST_01  NAJ  OAE  CAD  CAH     0.00   0.0  0
 38B  CONST_02  OAE  NAJ  CAI  CAH     0.00   0.0  0
 38B  CONST_05  CAI  NAJ  OAE  CAD     0.00   0.0  0
 38B  CONST_06  NAJ  CAI  CAH  CAD     0.00   0.0  0
 38B  CONST_07  CAL  CAI  CAH  CAD   180.00   0.0  0
 38B  CONST_08  CAL  CAI  NAJ  OAE   180.00   0.0  0
 38B  CONST_09  CAI  CAH  CAD  OAE     0.00   0.0  0
 38B  CONST_12  CAP  CAO  CAL  CAI   180.00   0.0  0
 38B  CONST_13  CAN  CAM  CAL  CAI   180.00   0.0  0
 38B  CONST_14  CAQ  CAP  CAO  CAL     0.00   0.0  0
 38B  CONST_15  CAQ  CAN  CAM  CAL     0.00   0.0  0
 38B  CONST_16  CAP  CAO  CAL  CAM     0.00   0.0  0
 38B  CONST_17  CAP  CAQ  CAN  CAM     0.00   0.0  0
 38B  CONST_18  CAO  CAL  CAM  CAN     0.00   0.0  0
 38B  CONST_19  CAO  CAP  CAQ  CAN     0.00   0.0  0
 38B  CONST_20  CAL  CAI  CAH  CAG     0.00   0.0  0
 38B  CONST_21  CAH  CAG  NAF  CAB     0.00   0.0  0
 38B  CONST_22  CAG  NAF  CAB  NAC     0.00   0.0  0
 38B  CONST_23  CAD  NAC  CAB  NAF     0.00   0.0  0
 38B  CONST_24  OAR  CAO  CAL  CAI     0.00   0.0  0
 38B  CONST_25  OAR  CAO  CAL  CAM   180.00   0.0  0
 38B  CONST_26  OAR  CAO  CAP  CAQ   180.00   0.0  0
 38B  CONST_27  CAD  NAC  CAB  CAA   180.00   0.0  0
 38B  CONST_28  CAG  NAF  CAB  CAA   180.00   0.0  0
 38B  CONST_29  OAK  CAG  NAF  CAB   180.00   0.0  0
 38B  CONST_30  H5   CAM  CAL  CAI     0.00   0.0  0
 38B  CONST_31  H8   CAP  CAO  CAL   180.00   0.0  0
 38B  CONST_32  H6   CAN  CAM  CAL   180.00   0.0  0
 38B  CONST_33  H7   CAQ  CAN  CAM   180.00   0.0  0
 38B  CONST_34  H4   NAF  CAB  NAC   180.00   0.0  0
 38B  Var_01    H1   CAA  CAB  NAC  -121.87  30.0  3
 38B  Var_02    H9   CAS  OAR  CAO   -60.50  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
 38B  plan-1  CAI  0.020
 38B  plan-1  CAL  0.020
 38B  plan-1  CAM  0.020
 38B  plan-1  CAN  0.020
 38B  plan-1  CAQ  0.020
 38B  plan-1  CAP  0.020
 38B  plan-1  CAO  0.020
 38B  plan-1  OAR  0.020
 38B  plan-1  H5   0.020
 38B  plan-1  H6   0.020
 38B  plan-1  H7   0.020
 38B  plan-1  H8   0.020
 38B  plan-2  CAA  0.020
 38B  plan-2  CAB  0.020
 38B  plan-2  NAC  0.020
 38B  plan-2  NAF  0.020
 38B  plan-2  CAG  0.020
 38B  plan-2  OAK  0.020
 38B  plan-2  CAH  0.020
 38B  plan-2  CAD  0.020
 38B  plan-2  OAE  0.020
 38B  plan-2  NAJ  0.020
 38B  plan-2  CAI  0.020
 38B  plan-2  CAL  0.020
 38B  plan-2  H4   0.020

