# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 22:54:12 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NC(=O)C2CC2)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
 8S7  8S7  N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide  ligand  22  12  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8S7
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
 8S7  N1   N  NH1   0  -0.753   0.4083   0.6926  -0.0510
 8S7  C4   C  CR5   0   0.684  -0.9058   0.3205   0.0338
 8S7  C5   C  C     0   0.587   1.5221  -0.0859   0.1484
 8S7  C6   C  CH1   0  -0.449   2.7939   0.6511  -0.0380
 8S7  C7   C  CH2   0  -0.461   3.9659  -0.1083  -0.6089
 8S7  C8   C  CH2   0  -0.462   3.9661   0.2587   0.8265
 8S7  C1   C  CH3   0  -0.732  -4.5343   0.3745  -0.0159
 8S7  C2   C  CR5   0   0.282  -3.0702   0.1311   0.0629
 8S7  C3   C  CR15  0  -0.558  -2.0281   1.0602  -0.1694
 8S7  O1   O  O     0  -0.449   1.4619  -1.2606   0.4464
 8S7  O2   O  O     0  -0.342  -1.2267  -0.9250   0.3551
 8S7  N2   N  N     0  -0.201  -2.6008  -1.0436   0.3735
 8S7  H1   H  HNH1  0   0.435   0.5515   1.6622  -0.2914
 8S7  H2   H  HCH1  0   0.290   2.7155   1.6981  -0.3053
 8S7  H3   H  HCH2  0   0.263   3.8024  -1.1446  -0.8736
 8S7  H4   H  HCH2  0   0.269   4.6083   0.4391  -1.2854
 8S7  H5   H  HCH2  0   0.269   4.6088   1.0636   1.1566
 8S7  H6   H  HCH2  0   0.264   3.8031  -0.5236   1.5558
 8S7  H7   H  HCH3  0   0.260  -4.8274   1.1672   0.6720
 8S7  H8   H  HCH3  0   0.261  -4.8141   0.6936  -1.0196
 8S7  H9   H  HCH3  0   0.258  -5.0966  -0.5235   0.2316
 8S7  H10  H  HCR5  0   0.284  -2.1043   2.0996  -0.4403

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
 8S7  C8  C7   single    1.482  0.020  1.482
 8S7  C8  C6   single    1.508  0.020  1.508
 8S7  C7  C6   single    1.509  0.020  1.509
 8S7  C6  C5   single    1.482  0.020  1.482
 8S7  O1  C5   double    1.213  0.020  1.213
 8S7  C5  N1   single    1.373  0.020  1.373
 8S7  N1  C4   single    1.368  0.020  1.368
 8S7  C4  C3   aromatic  1.359  0.020  1.359
 8S7  C4  O2   aromatic  1.326  0.020  1.326
 8S7  C3  C2   aromatic  1.415  0.020  1.415
 8S7  O2  N2   aromatic  1.379  0.020  1.379
 8S7  C2  N2   aromatic  1.303  0.020  1.303
 8S7  C2  C1   single    1.486  0.020  1.486
 8S7  N1  H1   single    0.860  0.020  1.020
 8S7  C6  H2   single    0.970  0.020  1.090
 8S7  C7  H3   single    0.970  0.020  1.090
 8S7  C7  H4   single    0.970  0.020  1.090
 8S7  C8  H5   single    0.970  0.020  1.090
 8S7  C8  H6   single    0.970  0.020  1.090
 8S7  C1  H7   single    0.970  0.020  1.090
 8S7  C1  H8   single    0.970  0.020  1.090
 8S7  C1  H9   single    0.970  0.020  1.090
 8S7  C3  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
 8S7  H1   N1  C5  117.65  3.000
 8S7  H1   N1  C4  114.34  3.000
 8S7  C5   N1  C4  128.00  3.000
 8S7  O2   C4  C3  110.34  3.000
 8S7  O2   C4  N1  120.19  3.000
 8S7  C3   C4  N1  129.47  3.000
 8S7  O1   C5  C6  123.71  3.000
 8S7  O1   C5  N1  122.96  3.000
 8S7  C6   C5  N1  113.32  3.000
 8S7  H2   C6  C8  116.68  3.000
 8S7  H2   C6  C7  116.70  3.000
 8S7  C8   C6  C7   58.82  3.000
 8S7  H2   C6  C5  116.71  3.000
 8S7  C7   C6  C5  117.65  3.000
 8S7  C8   C6  C5  117.74  3.000
 8S7  H4   C7  H3  114.93  3.000
 8S7  H4   C7  C8  118.72  3.000
 8S7  H3   C7  C8  118.31  3.000
 8S7  H4   C7  C6  116.31  3.000
 8S7  H3   C7  C6  117.21  3.000
 8S7  C8   C7  C6   60.58  3.000
 8S7  H6   C8  H5  114.96  3.000
 8S7  H6   C8  C7  118.29  3.000
 8S7  H5   C8  C7  118.69  3.000
 8S7  H6   C8  C6  117.21  3.000
 8S7  H5   C8  C6  116.30  3.000
 8S7  C7   C8  C6   60.59  3.000
 8S7  H9   C1  H8  108.57  3.000
 8S7  H9   C1  H7  108.53  3.000
 8S7  H8   C1  H7  107.42  3.000
 8S7  H9   C1  C2  111.22  3.000
 8S7  H8   C1  C2  110.47  3.000
 8S7  H7   C1  C2  110.52  3.000
 8S7  N2   C2  C3  111.46  3.000
 8S7  N2   C2  C1  121.02  3.000
 8S7  C3   C2  C1  127.52  3.000
 8S7  H10  C3  C2  128.53  3.000
 8S7  H10  C3  C4  128.40  3.000
 8S7  C2   C3  C4  103.07  3.000
 8S7  N2   O2  C4  108.97  3.000
 8S7  O2   N2  C2  106.16  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
 8S7  CONST_01  N2   C2  C3  C4     0.00   0.0  0
 8S7  CONST_02  C2   N2  O2  C4     0.00   0.0  0
 8S7  CONST_03  O2   C4  C3  C2     0.00   0.0  0
 8S7  CONST_04  N2   O2  C4  C3     0.00   0.0  0
 8S7  CONST_05  O2   N2  C2  C3     0.00   0.0  0
 8S7  CONST_06  C2   C3  C4  N1   180.00   0.0  0
 8S7  CONST_07  N2   O2  C4  N1   180.00   0.0  0
 8S7  CONST_08  C1   C2  C3  C4   180.00   0.0  0
 8S7  CONST_09  O2   N2  C2  C1   180.00   0.0  0
 8S7  CONST_10  H10  C3  C4  O2   180.00   0.0  0
 8S7  CONST_11  C6   C5  N1  C4   180.00   0.0  0
 8S7  CONST_12  C3   C4  N1  C5   180.00   0.0  0
 8S7  CONST_13  O2   C4  N1  C5     0.00   0.0  0
 8S7  CONST_14  H1   N1  C4  C3     0.00   0.0  0
 8S7  CONST_15  O1   C5  N1  C4     0.00   0.0  0
 8S7  Var_01    C7   C8  C6  C5   107.13  30.0  1
 8S7  Var_02    H3   C7  C8  C6  -107.01  30.0  1
 8S7  Var_03    C8   C6  C5  N1   146.35  30.0  1
 8S7  Var_04    H7   C1  C2  C3   -58.38  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8S7  chir_01  C6  C8  C7  C5  both

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
 8S7  plan-1  N1   0.020
 8S7  plan-1  C4   0.020
 8S7  plan-1  C1   0.020
 8S7  plan-1  C2   0.020
 8S7  plan-1  C3   0.020
 8S7  plan-1  O2   0.020
 8S7  plan-1  N2   0.020
 8S7  plan-1  H10  0.020
 8S7  plan-2  N1   0.020
 8S7  plan-2  C4   0.020
 8S7  plan-2  C5   0.020
 8S7  plan-2  C6   0.020
 8S7  plan-2  O1   0.020
 8S7  plan-2  H1   0.020

