# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:13:08 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(NCc2sccc2)c1
#
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
 8SA  8SA  5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine  ligand  23  13  .  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_8SA
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
 8SA  N1   N  NH1   0  -0.678  -0.3507   0.5998   0.1441
 8SA  C4   C  CR5   0   0.482  -1.6813   0.4087  -0.0305
 8SA  C5   C  CH2   0  -0.319   0.4883  -0.4579   0.6777
 8SA  C6   C  CR5   0  -0.202   1.9321  -0.1292   0.4993
 8SA  C7   C  CR15  0  -0.212   2.8162   0.3100   1.4385
 8SA  C8   C  CR15  0  -0.184   4.1126   0.5596   0.9098
 8SA  C1   C  CH3   0  -0.749  -5.0251  -1.0323   0.2981
 8SA  C2   C  CR5   0   0.441  -3.7234  -0.3576   0.0899
 8SA  C3   C  CR15  0  -0.541  -2.4744  -0.6351   0.5303
 8SA  C9   C  CR15  0  -0.462   4.1866   0.3121  -0.4262
 8SA  S1   S  S2    0   0.215   2.6868  -0.2338  -1.0484
 8SA  N2   N  N     0  -0.255  -2.4129   1.2285  -0.7459
 8SA  O1   O  O     0  -0.353  -3.7012   0.7410  -0.6624
 8SA  H1   H  HNH1  0   0.388   0.0902   1.2870  -0.4461
 8SA  H2   H  HCH2  0   0.260   0.3011  -0.5854   1.7473
 8SA  H3   H  HCH2  0   0.253   0.2587  -1.4177   0.2017
 8SA  H4   H  HCR5  0   0.268   2.5480   0.4489   2.4770
 8SA  H5   H  HCR5  0   0.268   4.9498   0.9072   1.4976
 8SA  H6   H  HCH3  0   0.267  -5.7466  -0.3620   0.7668
 8SA  H7   H  HCH3  0   0.268  -5.4521  -1.3698  -0.6470
 8SA  H8   H  HCH3  0   0.266  -4.8944  -1.8977   0.9428
 8SA  H9   H  HCR5  0   0.282  -2.1653  -1.4557   1.1554
 8SA  H10  H  HCR5  0   0.298   5.0412   0.4169  -1.0767

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
 8SA  C9  C8   aromatic  1.361  0.020  1.361
 8SA  C9  S1   aromatic  1.713  0.020  1.713
 8SA  C8  C7   aromatic  1.422  0.020  1.422
 8SA  S1  C6   aromatic  1.725  0.020  1.725
 8SA  C7  C6   aromatic  1.363  0.020  1.363
 8SA  C6  C5   single    1.491  0.020  1.491
 8SA  C5  N1   single    1.452  0.020  1.452
 8SA  N1  C4   single    1.355  0.020  1.355
 8SA  C4  N2   aromatic  1.311  0.020  1.311
 8SA  C4  C3   aromatic  1.426  0.020  1.426
 8SA  N2  O1   aromatic  1.380  0.020  1.380
 8SA  C3  C2   aromatic  1.353  0.020  1.353
 8SA  O1  C2   aromatic  1.332  0.020  1.332
 8SA  C2  C1   single    1.481  0.020  1.481
 8SA  N1  H1   single    0.890  0.020  1.040
 8SA  C5  H2   single    0.970  0.020  1.090
 8SA  C5  H3   single    0.970  0.020  1.090
 8SA  C7  H4   single    0.930  0.020  1.080
 8SA  C8  H5   single    0.930  0.020  1.080
 8SA  C1  H6   single    0.970  0.020  1.090
 8SA  C1  H7   single    0.970  0.020  1.090
 8SA  C1  H8   single    0.970  0.020  1.090
 8SA  C3  H9   single    0.930  0.020  1.080
 8SA  C9  H10  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
 8SA  H1   N1  C5  117.35  3.000
 8SA  H1   N1  C4  116.77  3.000
 8SA  C5   N1  C4  120.79  3.000
 8SA  N2   C4  C3  111.22  3.000
 8SA  C3   C4  N1  126.77  3.000
 8SA  N2   C4  N1  122.00  3.000
 8SA  H3   C5  H2  106.67  3.000
 8SA  H3   C5  C6  110.11  3.000
 8SA  H2   C5  C6  107.96  3.000
 8SA  H3   C5  N1  110.95  3.000
 8SA  H2   C5  N1  110.22  3.000
 8SA  C6   C5  N1  110.79  3.000
 8SA  S1   C6  C7  110.74  3.000
 8SA  C7   C6  C5  128.08  3.000
 8SA  S1   C6  C5  121.16  3.000
 8SA  H4   C7  C8  124.09  3.000
 8SA  H4   C7  C6  122.85  3.000
 8SA  C8   C7  C6  113.07  3.000
 8SA  H5   C8  C9  123.40  3.000
 8SA  H5   C8  C7  124.10  3.000
 8SA  C9   C8  C7  112.50  3.000
 8SA  H8   C1  H7  108.34  3.000
 8SA  H8   C1  H6  108.29  3.000
 8SA  H7   C1  H6  107.67  3.000
 8SA  H8   C1  C2  109.90  3.000
 8SA  H7   C1  C2  111.31  3.000
 8SA  H6   C1  C2  111.22  3.000
 8SA  O1   C2  C3  109.73  3.000
 8SA  O1   C2  C1  118.03  3.000
 8SA  C3   C2  C1  132.24  3.000
 8SA  H9   C3  C2  127.60  3.000
 8SA  H9   C3  C4  128.79  3.000
 8SA  C2   C3  C4  103.61  3.000
 8SA  H10  C9  S1  120.36  3.000
 8SA  H10  C9  C8  128.11  3.000
 8SA  S1   C9  C8  111.53  3.000
 8SA  C9   S1  C6   92.17  3.000
 8SA  O1   N2  C4  105.49  3.000
 8SA  N2   O1  C2  109.95  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
 8SA  CONST_01  C2   O1  N2  C4    0.00   0.0  0
 8SA  CONST_02  O1   C2  C3  C4    0.00   0.0  0
 8SA  CONST_03  C8   C9  S1  C6    0.00   0.0  0
 8SA  CONST_04  C9   C8  C7  C6    0.00   0.0  0
 8SA  CONST_05  S1   C9  C8  C7    0.00   0.0  0
 8SA  CONST_06  C9   S1  C6  C7    0.00   0.0  0
 8SA  CONST_07  S1   C6  C7  C8    0.00   0.0  0
 8SA  CONST_08  N2   C4  C3  C2    0.00   0.0  0
 8SA  CONST_09  O1   N2  C4  C3    0.00   0.0  0
 8SA  CONST_10  N2   O1  C2  C3    0.00   0.0  0
 8SA  CONST_11  O1   N2  C4  N1  180.00   0.0  0
 8SA  CONST_12  C2   C3  C4  N1  180.00   0.0  0
 8SA  CONST_13  C1   C2  C3  C4  180.00   0.0  0
 8SA  CONST_14  C9   S1  C6  C5  180.00   0.0  0
 8SA  CONST_15  C8   C7  C6  C5  180.00   0.0  0
 8SA  CONST_16  N2   O1  C2  C1  180.00   0.0  0
 8SA  CONST_17  H10  C9  S1  C6  180.00   0.0  0
 8SA  CONST_18  H5   C8  C7  C6  180.00   0.0  0
 8SA  CONST_19  H4   C7  C8  C9  180.00   0.0  0
 8SA  CONST_20  H9   C3  C4  N2  180.00   0.0  0
 8SA  CONST_21  N2   C4  N1  C5  180.00   0.0  0
 8SA  CONST_23  H1   N1  C4  C3  180.00   0.0  0
 8SA  Var_01    S1   C6  C5  N1  -74.30  30.0  2
 8SA  Var_02    C6   C5  N1  C4  167.55  30.0  1
 8SA  Var_03    H6   C1  C2  C3  120.82  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
 8SA  plan-1  N1   0.020
 8SA  plan-1  C4   0.020
 8SA  plan-1  C1   0.020
 8SA  plan-1  C2   0.020
 8SA  plan-1  C3   0.020
 8SA  plan-1  N2   0.020
 8SA  plan-1  O1   0.020
 8SA  plan-1  H9   0.020
 8SA  plan-2  C5   0.020
 8SA  plan-2  C6   0.020
 8SA  plan-2  C7   0.020
 8SA  plan-2  C8   0.020
 8SA  plan-2  C9   0.020
 8SA  plan-2  S1   0.020
 8SA  plan-2  H4   0.020
 8SA  plan-2  H5   0.020
 8SA  plan-2  H10  0.020
 8SA  plan-3  N1   0.020
 8SA  plan-3  C4   0.020
 8SA  plan-3  C5   0.020
 8SA  plan-3  H1   0.020

