# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:22:37 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NC(=O)c2occc2)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
 8SG  8SG  N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide  ligand  22  14  .  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_8SG
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
 8SG  N1  N  NH1   0  -0.754   0.0541   0.2866  -0.0110
 8SG  C4  C  CR5   0   0.696   1.4166   0.1568  -0.0237
 8SG  C5  C  C     0   0.493  -0.8772  -0.7174  -0.0706
 8SG  C6  C  CR5   0   0.209  -2.2672  -0.2641  -0.0313
 8SG  C7  C  CR15  0  -0.312  -3.4213  -0.9826  -0.0554
 8SG  C8  C  CR15  0  -0.329  -4.4757  -0.0337   0.0066
 8SG  C1  C  CH3   0  -0.731   4.9686   0.8967   0.0027
 8SG  C2  C  CR5   0   0.282   3.5775   0.3737  -0.0198
 8SG  C3  C  CR15  0  -0.557   2.3749   1.1195   0.0106
 8SG  C9  C  CR15  0   0.026  -3.8812   1.1851   0.0620
 8SG  O1  O  O     0  -0.412  -2.5456   1.0567   0.0402
 8SG  O2  O  O     0  -0.431  -0.6032  -1.8972  -0.1485
 8SG  O3  O  O     0  -0.343   1.9711  -1.0462  -0.0712
 8SG  N2  N  N     0  -0.198   3.3427  -0.9067  -0.0699
 8SG  H1  H  HNH1  0   0.440  -0.2705   1.2415   0.0496
 8SG  H2  H  HCR5  0   0.281  -3.5081  -2.0554  -0.1086
 8SG  H3  H  HCR5  0   0.279  -5.5349  -0.2296   0.0091
 8SG  H4  H  HCH3  0   0.261   5.1574   1.4351   0.9313
 8SG  H5  H  HCH3  0   0.258   5.6932   0.0897  -0.0822
 8SG  H6  H  HCH3  0   0.260   5.1280   1.5955  -0.8180
 8SG  H7  H  HCR5  0   0.285   2.2480   2.1878   0.0529
 8SG  H8  H  HCR5  0   0.294  -4.2695   2.1891   0.1167

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
 8SG  C9  C8  aromatic  1.357  0.020  1.357
 8SG  C9  O1  aromatic  1.342  0.020  1.342
 8SG  C8  C7  aromatic  1.420  0.020  1.420
 8SG  O1  C6  aromatic  1.352  0.020  1.352
 8SG  C7  C6  aromatic  1.360  0.020  1.360
 8SG  C6  C5  single    1.463  0.020  1.463
 8SG  N1  C5  single    1.371  0.020  1.371
 8SG  N1  C4  single    1.369  0.020  1.369
 8SG  C5  O2  double    1.214  0.020  1.214
 8SG  O3  C4  aromatic  1.325  0.020  1.325
 8SG  O3  N2  aromatic  1.379  0.020  1.379
 8SG  C4  C3  aromatic  1.359  0.020  1.359
 8SG  C3  C2  aromatic  1.415  0.020  1.415
 8SG  N2  C2  aromatic  1.303  0.020  1.303
 8SG  C2  C1  single    1.486  0.020  1.486
 8SG  N1  H1  single    0.860  0.020  1.020
 8SG  C7  H2  single    0.930  0.020  1.080
 8SG  C8  H3  single    0.930  0.020  1.080
 8SG  C1  H4  single    0.970  0.020  1.090
 8SG  C1  H5  single    0.970  0.020  1.090
 8SG  C1  H6  single    0.970  0.020  1.090
 8SG  C3  H7  single    0.930  0.020  1.080
 8SG  C9  H8  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
 8SG  H1  N1  C5  118.46  3.000
 8SG  H1  N1  C4  114.20  3.000
 8SG  C5  N1  C4  127.33  3.000
 8SG  O3  C4  C3  110.42  3.000
 8SG  C3  C4  N1  129.39  3.000
 8SG  O3  C4  N1  120.19  3.000
 8SG  O2  C5  C6  121.17  3.000
 8SG  O2  C5  N1  124.15  3.000
 8SG  C6  C5  N1  114.68  3.000
 8SG  O1  C6  C7  110.03  3.000
 8SG  C7  C6  C5  129.97  3.000
 8SG  O1  C6  C5  120.00  3.000
 8SG  H2  C7  C8  127.42  3.000
 8SG  H2  C7  C6  126.53  3.000
 8SG  C8  C7  C6  106.04  3.000
 8SG  H3  C8  C9  126.44  3.000
 8SG  H3  C8  C7  127.50  3.000
 8SG  C9  C8  C7  106.06  3.000
 8SG  H6  C1  H5  108.64  3.000
 8SG  H6  C1  H4  107.43  3.000
 8SG  H5  C1  H4  108.51  3.000
 8SG  H6  C1  C2  110.56  3.000
 8SG  H5  C1  C2  111.18  3.000
 8SG  H4  C1  C2  110.42  3.000
 8SG  N2  C2  C3  111.44  3.000
 8SG  N2  C2  C1  121.00  3.000
 8SG  C3  C2  C1  127.55  3.000
 8SG  H7  C3  C2  128.59  3.000
 8SG  H7  C3  C4  128.38  3.000
 8SG  C2  C3  C4  103.03  3.000
 8SG  H8  C9  O1  116.65  3.000
 8SG  H8  C9  C8  132.90  3.000
 8SG  O1  C9  C8  110.45  3.000
 8SG  C9  O1  C6  107.42  3.000
 8SG  N2  O3  C4  108.93  3.000
 8SG  O3  N2  C2  106.19  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
 8SG  CONST_01  C2  N2  O3  C4    0.00   0.0  0
 8SG  CONST_02  N2  C2  C3  C4    0.00   0.0  0
 8SG  CONST_03  C8  C9  O1  C6    0.00   0.0  0
 8SG  CONST_04  C9  C8  C7  C6    0.00   0.0  0
 8SG  CONST_05  O1  C9  C8  C7    0.00   0.0  0
 8SG  CONST_06  C9  O1  C6  C7    0.00   0.0  0
 8SG  CONST_07  O1  C6  C7  C8    0.00   0.0  0
 8SG  CONST_08  O3  C4  C3  C2    0.00   0.0  0
 8SG  CONST_09  N2  O3  C4  C3    0.00   0.0  0
 8SG  CONST_10  O3  N2  C2  C3    0.00   0.0  0
 8SG  CONST_11  N2  O3  C4  N1  180.00   0.0  0
 8SG  CONST_12  C2  C3  C4  N1  180.00   0.0  0
 8SG  CONST_13  C1  C2  C3  C4  180.00   0.0  0
 8SG  CONST_14  C9  O1  C6  C5  180.00   0.0  0
 8SG  CONST_15  C8  C7  C6  C5  180.00   0.0  0
 8SG  CONST_16  O3  N2  C2  C1  180.00   0.0  0
 8SG  CONST_17  H8  C9  O1  C6  180.00   0.0  0
 8SG  CONST_18  H3  C8  C7  C6  180.00   0.0  0
 8SG  CONST_19  H2  C7  C8  C9  180.00   0.0  0
 8SG  CONST_20  H7  C3  C4  O3  180.00   0.0  0
 8SG  CONST_21  C6  C5  N1  C4  180.00   0.0  0
 8SG  CONST_22  O3  C4  N1  C5    0.00   0.0  0
 8SG  CONST_23  C3  C4  N1  C5  180.00   0.0  0
 8SG  CONST_24  H1  N1  C4  C3    0.00   0.0  0
 8SG  CONST_25  O2  C5  N1  C4    0.00   0.0  0
 8SG  Var_01    O1  C6  C5  N1    0.84  30.0  2
 8SG  Var_02    H4  C1  C2  C3   62.41  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
 8SG  plan-1  C5  0.020
 8SG  plan-1  C6  0.020
 8SG  plan-1  C7  0.020
 8SG  plan-1  C8  0.020
 8SG  plan-1  C9  0.020
 8SG  plan-1  O1  0.020
 8SG  plan-1  H2  0.020
 8SG  plan-1  H3  0.020
 8SG  plan-1  H8  0.020
 8SG  plan-2  N1  0.020
 8SG  plan-2  C4  0.020
 8SG  plan-2  C1  0.020
 8SG  plan-2  C2  0.020
 8SG  plan-2  C3  0.020
 8SG  plan-2  O3  0.020
 8SG  plan-2  N2  0.020
 8SG  plan-2  H7  0.020
 8SG  plan-3  N1  0.020
 8SG  plan-3  C4  0.020
 8SG  plan-3  C5  0.020
 8SG  plan-3  C6  0.020
 8SG  plan-3  O2  0.020
 8SG  plan-3  H1  0.020

