# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:41:49 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-(1,3-oxazol-5-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)c2ocnc2
#
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
 5AO  5AO  3-(1,3-oxazol-5-yl)aniline  ligand  20  12  .  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_5AO
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
 5AO  NAA   N  NH2   0  -0.862   3.2170   1.6855  -0.1563
 5AO  CAB   C  CR16  0  -0.229   2.0522  -1.7979  -0.0224
 5AO  CAC   C  CR16  0  -0.335   2.9046  -0.7061  -0.0506
 5AO  CAD   C  CR16  0  -0.358   0.6768  -1.6346  -0.0112
 5AO  CAE   C  CR15  0   0.163  -3.1436   0.9269  -0.0161
 5AO  CAF   C  CR15  0  -0.236  -2.3540  -1.0251   0.0252
 5AO  CAG   C  CR16  0  -0.381   0.9950   0.7593  -0.0546
 5AO  NAH   N  N     0  -0.412  -3.5238  -0.3003   0.0213
 5AO  OAI   O  O     0  -0.403  -1.8171   1.0823  -0.0374
 5AO  CAJ   C  CR6   0   0.337   2.3844   0.5935  -0.0700
 5AO  CAK   C  CR6   0   0.020   0.1440  -0.3428  -0.0263
 5AO  CAL   C  CR5   0   0.346  -1.2987  -0.1723  -0.0114
 5AO  HNAA  H  HNH2  0   0.381   4.1652   1.5430   0.1515
 5AO  HNAB  H  HNH2  0   0.380   2.8406   2.5594   0.1736
 5AO  HAC   H  HCR6  0   0.259   3.9780  -0.8539  -0.0590
 5AO  HAD   H  HCR6  0   0.245   0.0286  -2.5003   0.0110
 5AO  HAE   H  HCR5  0   0.297  -3.7519   1.8180  -0.0322
 5AO  HAF   H  HCR5  0   0.275  -2.3514  -2.1028   0.0541
 5AO  HAG   H  HCR6  0   0.257   0.5916   1.7647  -0.0680
 5AO  HAB   H  HCR6  0   0.257   2.4707  -2.7963  -0.0078

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
 5AO  NAA  CAJ   single    1.376  0.020  1.376
 5AO  CAB  CAC   aromatic  1.385  0.020  1.385
 5AO  CAB  CAD   aromatic  1.385  0.020  1.385
 5AO  CAC  CAJ   aromatic  1.400  0.020  1.400
 5AO  CAD  CAK   aromatic  1.397  0.020  1.397
 5AO  CAE  NAH   aromatic  1.285  0.020  1.285
 5AO  CAE  OAI   aromatic  1.336  0.020  1.336
 5AO  CAF  NAH   aromatic  1.376  0.020  1.376
 5AO  CAF  CAL   aromatic  1.357  0.020  1.357
 5AO  CAG  CAJ   aromatic  1.399  0.020  1.399
 5AO  CAG  CAK   aromatic  1.393  0.020  1.393
 5AO  OAI  CAL   aromatic  1.358  0.020  1.358
 5AO  CAK  CAL   single    1.453  0.020  1.453
 5AO  NAA  HNAA  single    0.890  0.020  1.040
 5AO  NAA  HNAB  single    0.890  0.020  1.040
 5AO  CAB  HAB   single    0.930  0.020  1.080
 5AO  CAC  HAC   single    0.930  0.020  1.080
 5AO  CAD  HAD   single    0.930  0.020  1.080
 5AO  CAE  HAE   single    0.930  0.020  1.080
 5AO  CAF  HAF   single    0.930  0.020  1.080
 5AO  CAG  HAG   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
 5AO  HNAB  NAA  HNAA  112.00  3.000
 5AO  HNAB  NAA  CAJ   116.23  3.000
 5AO  HNAA  NAA  CAJ   115.99  3.000
 5AO  HAB   CAB  CAD   119.50  3.000
 5AO  HAB   CAB  CAC   119.29  3.000
 5AO  CAD   CAB  CAC   121.21  3.000
 5AO  HAC   CAC  CAJ   119.64  3.000
 5AO  HAC   CAC  CAB   120.15  3.000
 5AO  CAJ   CAC  CAB   120.21  3.000
 5AO  HAD   CAD  CAK   120.77  3.000
 5AO  HAD   CAD  CAB   120.05  3.000
 5AO  CAK   CAD  CAB   119.18  3.000
 5AO  HAE   CAE  OAI   117.61  3.000
 5AO  HAE   CAE  NAH   128.48  3.000
 5AO  OAI   CAE  NAH   113.91  3.000
 5AO  HAF   CAF  CAL   128.83  3.000
 5AO  HAF   CAF  NAH   121.91  3.000
 5AO  CAL   CAF  NAH   109.26  3.000
 5AO  HAG   CAG  CAK   120.47  3.000
 5AO  HAG   CAG  CAJ   118.65  3.000
 5AO  CAK   CAG  CAJ   120.88  3.000
 5AO  CAF   NAH  CAE   104.57  3.000
 5AO  CAL   OAI  CAE   105.74  3.000
 5AO  CAG   CAJ  CAC   118.61  3.000
 5AO  CAG   CAJ  NAA   120.50  3.000
 5AO  CAC   CAJ  NAA   120.85  3.000
 5AO  CAL   CAK  CAG   120.94  3.000
 5AO  CAL   CAK  CAD   119.14  3.000
 5AO  CAG   CAK  CAD   119.92  3.000
 5AO  CAK   CAL  OAI   119.17  3.000
 5AO  CAK   CAL  CAF   134.31  3.000
 5AO  OAI   CAL  CAF   106.52  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
 5AO  CONST_01  CAG  CAJ  CAC  CAB    0.00  0.0  0
 5AO  CONST_02  CAG  CAK  CAD  CAB    0.00  0.0  0
 5AO  CONST_03  CAL  CAK  CAD  CAB  180.00  0.0  0
 5AO  CONST_04  CAK  CAD  CAB  CAC    0.00  0.0  0
 5AO  CONST_05  CAK  CAG  CAJ  CAC    0.00  0.0  0
 5AO  CONST_06  CAJ  CAC  CAB  CAD    0.00  0.0  0
 5AO  CONST_07  CAJ  CAG  CAK  CAD    0.00  0.0  0
 5AO  CONST_08  CAF  CAL  CAK  CAD    0.00  0.0  0
 5AO  CONST_09  OAI  CAL  CAK  CAD  180.00  0.0  0
 5AO  CONST_10  CAL  CAF  NAH  CAE    0.00  0.0  0
 5AO  CONST_11  CAF  CAL  OAI  CAE    0.00  0.0  0
 5AO  CONST_12  CAK  CAL  OAI  CAE  180.00  0.0  0
 5AO  CONST_13  OAI  CAE  NAH  CAF    0.00  0.0  0
 5AO  CONST_14  CAG  CAK  CAL  CAF  180.00  0.0  0
 5AO  CONST_15  OAI  CAL  CAK  CAG    0.00  0.0  0
 5AO  CONST_16  CAL  OAI  CAE  NAH    0.00  0.0  0
 5AO  CONST_17  OAI  CAL  CAF  NAH    0.00  0.0  0
 5AO  CONST_18  CAK  CAL  CAF  NAH  180.00  0.0  0
 5AO  CONST_19  CAL  CAK  CAG  CAJ  180.00  0.0  0
 5AO  CONST_20  CAB  CAC  CAJ  NAA  180.00  0.0  0
 5AO  CONST_21  CAK  CAG  CAJ  NAA  180.00  0.0  0
 5AO  CONST_22  HAD  CAD  CAB  CAC  180.00  0.0  0
 5AO  CONST_23  HAG  CAG  CAJ  CAC  180.00  0.0  0
 5AO  CONST_24  HAC  CAC  CAB  CAD  180.00  0.0  0
 5AO  CONST_25  HAF  CAF  NAH  CAE  180.00  0.0  0
 5AO  CONST_26  HAE  CAE  NAH  CAF  180.00  0.0  0
 5AO  CONST_27  HAB  CAB  CAC  CAJ  180.00  0.0  0

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
 5AO  plan-1  CAE   0.020
 5AO  plan-1  CAF   0.020
 5AO  plan-1  NAH   0.020
 5AO  plan-1  OAI   0.020
 5AO  plan-1  CAK   0.020
 5AO  plan-1  CAL   0.020
 5AO  plan-1  HAE   0.020
 5AO  plan-1  HAF   0.020
 5AO  plan-2  NAA   0.020
 5AO  plan-2  CAB   0.020
 5AO  plan-2  CAC   0.020
 5AO  plan-2  CAD   0.020
 5AO  plan-2  CAG   0.020
 5AO  plan-2  CAJ   0.020
 5AO  plan-2  CAK   0.020
 5AO  plan-2  CAL   0.020
 5AO  plan-2  HAC   0.020
 5AO  plan-2  HAD   0.020
 5AO  plan-2  HAG   0.020
 5AO  plan-2  HAB   0.020
 5AO  plan-3  NAA   0.020
 5AO  plan-3  CAJ   0.020
 5AO  plan-3  HNAA  0.020
 5AO  plan-3  HNAB  0.020

