# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:10:19 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-ethyl-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1noc(C)c1C(=O)Nc2cc(C)on2
#
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
 NW7  NW7  3-ethyl-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide  ligand  30  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NW7
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
 NW7  N1   N  N     0  -0.171  -3.9841   0.1550  -0.0248
 NW7  N3   N  N     0  -0.218   2.6210  -0.9946   1.2672
 NW7  C4   C  CR5   0   0.477  -2.3685  -1.2917   0.4132
 NW7  C5   C  CH3   0  -0.792  -1.8635  -2.6041   0.8796
 NW7  C6   C  CR5   0  -0.348  -1.7718  -0.1798  -0.1052
 NW7  C7   C  C     0   0.485  -0.3583   0.0611  -0.4255
 NW7  C8   C  CR5   0   0.499   1.9062  -0.4982   0.2947
 NW7  C10  C  CR5   0   0.439   3.9773  -0.2644  -0.3182
 NW7  C1   C  CH3   0  -0.668  -2.1948   3.0791   0.0575
 NW7  C11  C  CH3   0  -0.747   5.3117  -0.0174  -0.9073
 NW7  C2   C  CH2   0  -0.520  -2.8289   2.0908  -0.9195
 NW7  C3   C  CR5   0   0.319  -2.8611   0.7035  -0.3750
 NW7  C9   C  CR15  0  -0.515   2.7213  -0.0089  -0.7586
 NW7  N2   N  NH1   0  -0.744   0.5325  -0.5355   0.4182
 NW7  O1   O  O     0  -0.333  -3.6783  -1.0890   0.4575
 NW7  O2   O  O     0  -0.439  -0.0200   0.7447  -1.3716
 NW7  O3   O  O     0  -0.336   3.9203  -0.8470   0.8808
 NW7  H1   H  HCH3  0   0.286  -1.5694  -2.5594   1.9301
 NW7  H2   H  HCH3  0   0.291  -2.6301  -3.3702   0.7824
 NW7  H3   H  HCH3  0   0.278  -0.9964  -2.9129   0.2996
 NW7  H4   H  HCH3  0   0.234  -2.7604   3.1278   0.9878
 NW7  H5   H  HCH3  0   0.231  -1.1678   2.8080   0.3007
 NW7  H6   H  HCH3  0   0.244  -2.1776   4.0777  -0.3778
 NW7  H7   H  HCH3  0   0.271   5.9004   0.6543  -0.2815
 NW7  H8   H  HCH3  0   0.271   5.8713  -0.9465  -1.0190
 NW7  H9   H  HCH3  0   0.269   5.2033   0.4372  -1.8889
 NW7  H10  H  HCH2  0   0.259  -3.8509   2.3975  -1.1452
 NW7  H11  H  HCH2  0   0.260  -2.2760   2.0906  -1.8587
 NW7  H12  H  HCR5  0   0.291   2.4325   0.4508  -1.6847
 NW7  H13  H  HNH1  0   0.426   0.1890  -0.9453   1.2744

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
 NW7  C1   C2   single    1.528  0.020  1.528
 NW7  C2   C3   single    1.491  0.020  1.491
 NW7  C3   N1   aromatic  1.298  0.020  1.298
 NW7  C3   C6   aromatic  1.428  0.020  1.428
 NW7  N1   O1   aromatic  1.369  0.020  1.369
 NW7  O2   C7   double    1.215  0.020  1.215
 NW7  C6   C7   single    1.469  0.020  1.469
 NW7  C6   C4   aromatic  1.364  0.020  1.364
 NW7  C7   N2   single    1.364  0.020  1.364
 NW7  N3   C8   aromatic  1.305  0.020  1.305
 NW7  N3   O3   aromatic  1.364  0.020  1.364
 NW7  N2   C8   single    1.380  0.020  1.380
 NW7  O1   C4   aromatic  1.326  0.020  1.326
 NW7  C8   C9   aromatic  1.419  0.020  1.419
 NW7  O3   C10  aromatic  1.334  0.020  1.334
 NW7  C4   C5   single    1.481  0.020  1.481
 NW7  C10  C9   aromatic  1.355  0.020  1.355
 NW7  C10  C11  single    1.479  0.020  1.479
 NW7  C5   H1   single    0.970  0.020  1.090
 NW7  C5   H2   single    0.970  0.020  1.090
 NW7  C5   H3   single    0.970  0.020  1.090
 NW7  C1   H4   single    0.970  0.020  1.090
 NW7  C1   H5   single    0.970  0.020  1.090
 NW7  C1   H6   single    0.970  0.020  1.090
 NW7  C11  H7   single    0.970  0.020  1.090
 NW7  C11  H8   single    0.970  0.020  1.090
 NW7  C11  H9   single    0.970  0.020  1.090
 NW7  C2   H10  single    0.970  0.020  1.090
 NW7  C2   H11  single    0.970  0.020  1.090
 NW7  C9   H12  single    0.930  0.020  1.080
 NW7  N2   H13  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
 NW7  O1   N1   C3   106.61  3.000
 NW7  O3   N3   C8   105.64  3.000
 NW7  O1   C4   C6   108.67  3.000
 NW7  O1   C4   C5   117.49  3.000
 NW7  C6   C4   C5   133.83  3.000
 NW7  H3   C5   H2   108.30  3.000
 NW7  H3   C5   H1   108.05  3.000
 NW7  H2   C5   H1   107.73  3.000
 NW7  H3   C5   C4   110.82  3.000
 NW7  H2   C5   C4   110.82  3.000
 NW7  H1   C5   C4   111.01  3.000
 NW7  C3   C6   C7   126.24  3.000
 NW7  C7   C6   C4   129.59  3.000
 NW7  C3   C6   C4   104.02  3.000
 NW7  O2   C7   N2   123.07  3.000
 NW7  N2   C7   C6   114.94  3.000
 NW7  O2   C7   C6   121.99  3.000
 NW7  N2   C8   C9   130.37  3.000
 NW7  C9   C8   N3   111.70  3.000
 NW7  N2   C8   N3   117.93  3.000
 NW7  O3   C10  C9   109.55  3.000
 NW7  C9   C10  C11  132.46  3.000
 NW7  O3   C10  C11  117.99  3.000
 NW7  H6   C1   H5   107.60  3.000
 NW7  H6   C1   H4   107.95  3.000
 NW7  H5   C1   H4   108.04  3.000
 NW7  H6   C1   C2   110.12  3.000
 NW7  H5   C1   C2   111.91  3.000
 NW7  H4   C1   C2   111.07  3.000
 NW7  H9   C11  H8   108.36  3.000
 NW7  H9   C11  H7   108.32  3.000
 NW7  H8   C11  H7   107.85  3.000
 NW7  H9   C11  C10  109.84  3.000
 NW7  H8   C11  C10  111.19  3.000
 NW7  H7   C11  C10  111.18  3.000
 NW7  H11  C2   H10  107.28  3.000
 NW7  H11  C2   C3   109.00  3.000
 NW7  H10  C2   C3   108.49  3.000
 NW7  H11  C2   C1   109.92  3.000
 NW7  H10  C2   C1   109.84  3.000
 NW7  C3   C2   C1   112.18  3.000
 NW7  C2   C3   C6   128.91  3.000
 NW7  C6   C3   N1   110.34  3.000
 NW7  C2   C3   N1   120.70  3.000
 NW7  H12  C9   C10  127.62  3.000
 NW7  H12  C9   C8   129.31  3.000
 NW7  C10  C9   C8   103.07  3.000
 NW7  H13  N2   C8   115.19  3.000
 NW7  H13  N2   C7   118.67  3.000
 NW7  C8   N2   C7   125.66  3.000
 NW7  C4   O1   N1   110.36  3.000
 NW7  C10  O3   N3   110.04  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
 NW7  CONST_01  C4   C6   C3   N1     0.00   0.0  0
 NW7  CONST_02  C6   C4   O1   N1     0.00   0.0  0
 NW7  CONST_03  C10  C9   C8   N3     0.00   0.0  0
 NW7  CONST_04  C9   C10  O3   N3     0.00   0.0  0
 NW7  CONST_05  C3   N1   O1   C4     0.00   0.0  0
 NW7  CONST_06  O1   N1   C3   C6     0.00   0.0  0
 NW7  CONST_07  C10  O3   N3   C8     0.00   0.0  0
 NW7  CONST_08  O3   C10  C9   C8     0.00   0.0  0
 NW7  CONST_09  O1   C4   C6   C3     0.00   0.0  0
 NW7  CONST_10  O3   N3   C8   C9     0.00   0.0  0
 NW7  CONST_11  C7   C6   C3   N1   180.00   0.0  0
 NW7  CONST_12  C5   C4   O1   N1   180.00   0.0  0
 NW7  CONST_13  C11  C10  O3   N3   180.00   0.0  0
 NW7  CONST_14  C2   C3   C6   C4   180.00   0.0  0
 NW7  CONST_15  C3   C6   C4   C5   180.00   0.0  0
 NW7  CONST_16  O1   C4   C6   C7   180.00   0.0  0
 NW7  CONST_17  C11  C10  C9   C8   180.00   0.0  0
 NW7  CONST_18  N2   C8   C9   C10  180.00   0.0  0
 NW7  CONST_19  O1   N1   C3   C2   180.00   0.0  0
 NW7  CONST_20  O3   N3   C8   N2   180.00   0.0  0
 NW7  CONST_21  H12  C9   C8   N3   180.00   0.0  0
 NW7  CONST_22  C8   N2   C7   C6   180.00   0.0  0
 NW7  CONST_23  C7   N2   C8   N3   180.00   0.0  0
 NW7  CONST_24  C9   C8   N2   C7     0.00   0.0  0
 NW7  CONST_25  H13  N2   C8   N3     0.00   0.0  0
 NW7  CONST_26  O2   C7   N2   C8     0.00   0.0  0
 NW7  Var_01    C1   C2   C3   N1   109.62  30.0  2
 NW7  Var_02    O2   C7   C6   C4   145.47  30.0  2
 NW7  Var_03    H1   C5   C4   C6    87.13  30.0  2
 NW7  Var_04    H7   C11  C10  C9   118.36  30.0  2
 NW7  Var_05    H4   C1   C2   C3   -61.14  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
 NW7  plan-1  N3   0.020
 NW7  plan-1  C8   0.020
 NW7  plan-1  C10  0.020
 NW7  plan-1  C11  0.020
 NW7  plan-1  C9   0.020
 NW7  plan-1  N2   0.020
 NW7  plan-1  O3   0.020
 NW7  plan-1  H12  0.020
 NW7  plan-2  N1   0.020
 NW7  plan-2  C4   0.020
 NW7  plan-2  C5   0.020
 NW7  plan-2  C6   0.020
 NW7  plan-2  C7   0.020
 NW7  plan-2  C2   0.020
 NW7  plan-2  C3   0.020
 NW7  plan-2  O1   0.020
 NW7  plan-3  C6   0.020
 NW7  plan-3  C7   0.020
 NW7  plan-3  C8   0.020
 NW7  plan-3  N2   0.020
 NW7  plan-3  O2   0.020
 NW7  plan-3  H13  0.020

