# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:59:20 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 3-methyl-1,2-oxazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)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
 MIO  MIO  3-methyl-1,2-oxazol-5-amine  ligand  13  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MIO
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
 MIO  CAA   C  CH3   0  -0.732   2.5429   0.4908  -0.0047
 MIO  NAB   N  NH2   0  -0.847  -2.4114   0.4786   0.2169
 MIO  CAC   C  CR15  0  -0.557   0.0104   1.0649   0.1416
 MIO  NAD   N  N     0  -0.225   0.6881  -1.0673  -0.1265
 MIO  OAE   O  O     0  -0.363  -0.6961  -1.0128  -0.0715
 MIO  CAF   C  CR5   0   0.277   1.0916   0.1655   0.0030
 MIO  CAG   C  CR5   0   0.606  -1.0860   0.2503   0.0861
 MIO  HAA   H  HCH3  0   0.257   2.8453   0.9147   0.9531
 MIO  HAAA  H  HCH3  0   0.253   3.1452  -0.3958  -0.1930
 MIO  HAAB  H  HCH3  0   0.256   2.7671   1.2309  -0.7727
 MIO  HNAB  H  HNH2  0   0.405  -2.7080   1.4306   0.0771
 MIO  HNAA  H  HNH2  0   0.402  -3.0402  -0.2004  -0.1832
 MIO  HAC   H  HCR5  0   0.269   0.0402   2.1348   0.2560

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
 MIO  CAA  CAF   single    1.487  0.020  1.487
 MIO  NAB  CAG   single    1.351  0.020  1.351
 MIO  CAC  CAF   aromatic  1.413  0.020  1.413
 MIO  CAC  CAG   aromatic  1.367  0.020  1.367
 MIO  NAD  OAE   aromatic  1.386  0.020  1.386
 MIO  NAD  CAF   aromatic  1.304  0.020  1.304
 MIO  OAE  CAG   aromatic  1.331  0.020  1.331
 MIO  CAA  HAA   single    0.970  0.020  1.090
 MIO  CAA  HAAA  single    0.970  0.020  1.090
 MIO  CAA  HAAB  single    0.970  0.020  1.090
 MIO  NAB  HNAB  single    0.890  0.020  1.040
 MIO  NAB  HNAA  single    0.890  0.020  1.040
 MIO  CAC  HAC   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
 MIO  HAAB  CAA  HAAA  108.51  3.000
 MIO  HAAB  CAA  HAA   107.34  3.000
 MIO  HAAA  CAA  HAA   108.38  3.000
 MIO  HAAB  CAA  CAF   110.66  3.000
 MIO  HAAA  CAA  CAF   111.27  3.000
 MIO  HAA   CAA  CAF   110.56  3.000
 MIO  HNAA  NAB  HNAB  113.45  3.000
 MIO  HNAA  NAB  CAG   117.35  3.000
 MIO  HNAB  NAB  CAG   115.80  3.000
 MIO  HAC   CAC  CAG   128.23  3.000
 MIO  HAC   CAC  CAF   128.44  3.000
 MIO  CAG   CAC  CAF   103.32  3.000
 MIO  CAF   NAD  OAE   105.54  3.000
 MIO  CAG   OAE  NAD   109.53  3.000
 MIO  NAD   CAF  CAC   112.01  3.000
 MIO  NAD   CAF  CAA   120.55  3.000
 MIO  CAC   CAF  CAA   127.44  3.000
 MIO  OAE   CAG  CAC   109.59  3.000
 MIO  OAE   CAG  NAB   117.33  3.000
 MIO  CAC   CAG  NAB   133.00  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
 MIO  CONST_01  OAE  NAD  CAF  CAC    0.00   0.0  0
 MIO  CONST_02  NAD  OAE  CAG  CAC    0.00   0.0  0
 MIO  CONST_03  CAG  CAC  CAF  NAD    0.00   0.0  0
 MIO  CONST_04  CAF  CAC  CAG  OAE    0.00   0.0  0
 MIO  CONST_05  CAG  OAE  NAD  CAF    0.00   0.0  0
 MIO  CONST_06  CAG  CAC  CAF  CAA  180.00   0.0  0
 MIO  CONST_07  OAE  NAD  CAF  CAA  180.00   0.0  0
 MIO  CONST_08  CAF  CAC  CAG  NAB  180.00   0.0  0
 MIO  CONST_09  NAD  OAE  CAG  NAB  180.00   0.0  0
 MIO  CONST_10  HAC  CAC  CAF  NAD  180.00   0.0  0
 MIO  Var_01    HAA  CAA  CAF  CAC   63.24  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
 MIO  plan-1  CAA   0.020
 MIO  plan-1  NAB   0.020
 MIO  plan-1  CAC   0.020
 MIO  plan-1  NAD   0.020
 MIO  plan-1  OAE   0.020
 MIO  plan-1  CAF   0.020
 MIO  plan-1  CAG   0.020
 MIO  plan-1  HAC   0.020
 MIO  plan-2  NAB   0.020
 MIO  plan-2  CAG   0.020
 MIO  plan-2  HNAB  0.020
 MIO  plan-2  HNAA  0.020

