# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:59:32 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 5-methyl-1,2-oxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(N)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
 M3I  M3I  5-methyl-1,2-oxazol-3-amine  ligand  13  7  .  2022-07-23  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_M3I
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
 M3I  CAA   C  CH3   0  -0.746   2.5336   0.4532  -0.0381
 M3I  NAB   N  NH2   0  -0.848  -2.4236   0.5369   0.1447
 M3I  CAC   C  CR15  0  -0.535   0.0084   1.0443  -0.0407
 M3I  NAD   N  N     0  -0.243  -0.7255  -1.0722   0.2244
 M3I  OAE   O  O     0  -0.357   0.6533  -1.0411   0.1900
 M3I  CAF   C  CR5   0   0.431  -1.1093   0.1709   0.0920
 M3I  CAG   C  CR5   0   0.444   1.0736   0.2146   0.0283
 M3I  HAA   H  HCH3  0   0.267   3.0247   0.1638   0.8918
 M3I  HAAA  H  HCH3  0   0.267   2.9898  -0.1197  -0.8459
 M3I  HAAB  H  HCH3  0   0.266   2.7295   1.5080  -0.2137
 M3I  HNAB  H  HNH2  0   0.392  -2.6544   1.3741  -0.3650
 M3I  HNAA  H  HNH2  0   0.383  -3.0856  -0.2041  -0.0255
 M3I  HAC   H  HCR5  0   0.279   0.0048   2.1142  -0.1642

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
 M3I  CAA  CAG   single    1.481  0.020  1.481
 M3I  CAA  HAA   single    0.970  0.020  1.090
 M3I  CAA  HAAA  single    0.970  0.020  1.090
 M3I  CAA  HAAB  single    0.970  0.020  1.090
 M3I  NAB  CAF   single    1.365  0.020  1.365
 M3I  NAB  HNAB  single    0.890  0.020  1.040
 M3I  NAB  HNAA  single    0.890  0.020  1.040
 M3I  CAC  CAG   aromatic  1.352  0.020  1.352
 M3I  CAC  CAF   aromatic  1.425  0.020  1.425
 M3I  CAC  HAC   single    0.930  0.020  1.080
 M3I  CAF  NAD   aromatic  1.308  0.020  1.308
 M3I  OAE  NAD   aromatic  1.380  0.020  1.380
 M3I  CAG  OAE   aromatic  1.334  0.020  1.334

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
 M3I  HAAB  CAA  HAAA  108.34  3.000
 M3I  HAAB  CAA  HAA   108.31  3.000
 M3I  HAAA  CAA  HAA   107.69  3.000
 M3I  HAAB  CAA  CAG   109.95  3.000
 M3I  HAAA  CAA  CAG   111.16  3.000
 M3I  HAA   CAA  CAG   111.28  3.000
 M3I  HNAA  NAB  HNAB  112.03  3.000
 M3I  HNAA  NAB  CAF   115.38  3.000
 M3I  HNAB  NAB  CAF   115.08  3.000
 M3I  HAC   CAC  CAG   128.18  3.000
 M3I  HAC   CAC  CAF   128.10  3.000
 M3I  CAG   CAC  CAF   103.72  3.000
 M3I  CAF   NAD  OAE   105.62  3.000
 M3I  CAG   OAE  NAD   109.83  3.000
 M3I  NAD   CAF  CAC   111.22  3.000
 M3I  NAD   CAF  NAB   122.24  3.000
 M3I  CAC   CAF  NAB   126.47  3.000
 M3I  OAE   CAG  CAC   109.61  3.000
 M3I  OAE   CAG  CAA   117.89  3.000
 M3I  CAC   CAG  CAA   132.50  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
 M3I  CONST_01  NAD  OAE  CAG  CAC    0.00   0.0  0
 M3I  CONST_02  OAE  NAD  CAF  CAC    0.00   0.0  0
 M3I  CONST_03  CAG  CAC  CAF  NAD    0.00   0.0  0
 M3I  CONST_04  CAF  CAC  CAG  OAE    0.00   0.0  0
 M3I  CONST_05  CAG  OAE  NAD  CAF    0.00   0.0  0
 M3I  CONST_06  CAF  CAC  CAG  CAA  180.00   0.0  0
 M3I  CONST_07  NAD  OAE  CAG  CAA  180.00   0.0  0
 M3I  CONST_08  CAG  CAC  CAF  NAB  180.00   0.0  0
 M3I  CONST_09  OAE  NAD  CAF  NAB  180.00   0.0  0
 M3I  CONST_10  HAC  CAC  CAF  NAD  180.00   0.0  0
 M3I  Var_01    HAA  CAA  CAG  CAC  117.38  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
 M3I  plan-1  CAA   0.020
 M3I  plan-1  NAB   0.020
 M3I  plan-1  CAC   0.020
 M3I  plan-1  NAD   0.020
 M3I  plan-1  OAE   0.020
 M3I  plan-1  CAF   0.020
 M3I  plan-1  CAG   0.020
 M3I  plan-1  HAC   0.020
 M3I  plan-2  NAB   0.020
 M3I  plan-2  CAF   0.020
 M3I  plan-2  HNAB  0.020
 M3I  plan-2  HNAA  0.020

