# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:44:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)c2noc(CCl)n2
#
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
 5MZ  5MZ  3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline  ligand  22  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5MZ
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
 5MZ  NAA   N   NH2   0  -0.861   4.6755  -1.3087  -0.4335
 5MZ  CLAB  CL  CL    0  -0.118  -4.4589  -0.1420  -0.7733
 5MZ  CAC   C   CR16  0  -0.235   2.9949   1.8897   0.2545
 5MZ  CAD   C   CR16  0  -0.319   3.9923   0.9719  -0.0212
 5MZ  CAE   C   CR16  0  -0.324   1.6665   1.4980   0.3529
 5MZ  CAF   C   CR16  0  -0.369   2.3463  -0.7763  -0.1101
 5MZ  NAH   N   N     0  -0.147  -0.4275  -1.5091   0.1098
 5MZ  NAI   N   N     0  -0.445  -1.0823   0.5818   0.5118
 5MZ  OAJ   O   O     0  -0.312  -1.7804  -1.4647   0.2744
 5MZ  CAK   C   CR6   0   0.338   3.6825  -0.3832  -0.2083
 5MZ  CAL   C   CR6   0   0.018   1.3494   0.1550   0.1673
 5MZ  CAM   C   CR5   0   0.561  -2.1023  -0.2020   0.5073
 5MZ  CAN   C   CR5   0   0.324  -0.0453  -0.2750   0.2610
 5MZ  HNAA  H   HNH2  0   0.382   5.5278  -0.9497  -0.8327
 5MZ  HNAB  H   HNH2  0   0.381   4.3859  -2.1638  -0.8804
 5MZ  HAC   H   HCR6  0   0.260   3.2563   2.9307   0.3930
 5MZ  HAD   H   HCR6  0   0.264   5.0228   1.2993  -0.0942
 5MZ  HAE   H   HCR6  0   0.254   0.8941   2.2239   0.5647
 5MZ  HAF   H   HCR6  0   0.260   2.0905  -1.8192  -0.2554
 5MZ  HAG   H   HCH2  0   0.333  -3.6023   1.2011   0.9838
 5MZ  HAGA  H   HCH2  0   0.335  -3.9618  -0.4562   1.5158
 5MZ  CAG   C   CH2   0  -0.582  -3.5230   0.1495   0.7256

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
 5MZ  NAA   CAK   single    1.376  0.020  1.376
 5MZ  CLAB  CAG   single    1.791  0.020  1.791
 5MZ  CAC   CAD   aromatic  1.383  0.020  1.383
 5MZ  CAC   CAE   aromatic  1.388  0.020  1.388
 5MZ  CAD   CAK   aromatic  1.403  0.020  1.403
 5MZ  CAE   CAL   aromatic  1.392  0.020  1.392
 5MZ  CAF   CAK   aromatic  1.396  0.020  1.396
 5MZ  CAF   CAL   aromatic  1.392  0.020  1.392
 5MZ  CAG   CAM   single    1.480  0.020  1.480
 5MZ  NAH   OAJ   aromatic  1.364  0.020  1.364
 5MZ  NAH   CAN   aromatic  1.301  0.020  1.301
 5MZ  NAI   CAM   aromatic  1.286  0.020  1.286
 5MZ  NAI   CAN   aromatic  1.368  0.020  1.368
 5MZ  OAJ   CAM   aromatic  1.324  0.020  1.324
 5MZ  CAL   CAN   single    1.463  0.020  1.463
 5MZ  NAA   HNAA  single    0.890  0.020  1.040
 5MZ  NAA   HNAB  single    0.890  0.020  1.040
 5MZ  CAC   HAC   single    0.930  0.020  1.080
 5MZ  CAD   HAD   single    0.930  0.020  1.080
 5MZ  CAE   HAE   single    0.930  0.020  1.080
 5MZ  CAF   HAF   single    0.930  0.020  1.080
 5MZ  CAG   HAG   single    0.970  0.020  1.090
 5MZ  CAG   HAGA  single    0.970  0.020  1.090

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
 5MZ  HNAB  NAA  HNAA  111.71  3.000
 5MZ  HNAB  NAA  CAK   115.86  3.000
 5MZ  HNAA  NAA  CAK   115.83  3.000
 5MZ  HAC   CAC  CAE   119.56  3.000
 5MZ  HAC   CAC  CAD   119.31  3.000
 5MZ  CAE   CAC  CAD   121.12  3.000
 5MZ  HAD   CAD  CAK   119.53  3.000
 5MZ  HAD   CAD  CAC   119.91  3.000
 5MZ  CAK   CAD  CAC   120.56  3.000
 5MZ  HAE   CAE  CAL   120.74  3.000
 5MZ  HAE   CAE  CAC   120.54  3.000
 5MZ  CAL   CAE  CAC   118.72  3.000
 5MZ  HAF   CAF  CAL   120.10  3.000
 5MZ  HAF   CAF  CAK   119.18  3.000
 5MZ  CAL   CAF  CAK   120.73  3.000
 5MZ  CAN   NAH  OAJ   104.27  3.000
 5MZ  CAN   NAI  CAM   102.64  3.000
 5MZ  CAM   OAJ  NAH   107.08  3.000
 5MZ  CAF   CAK  CAD   118.29  3.000
 5MZ  CAF   CAK  NAA   120.84  3.000
 5MZ  CAD   CAK  NAA   120.82  3.000
 5MZ  CAN   CAL  CAF   119.93  3.000
 5MZ  CAN   CAL  CAE   119.49  3.000
 5MZ  CAF   CAL  CAE   120.58  3.000
 5MZ  OAJ   CAM  NAI   112.89  3.000
 5MZ  OAJ   CAM  CAG   119.08  3.000
 5MZ  NAI   CAM  CAG   128.03  3.000
 5MZ  CAL   CAN  NAI   123.39  3.000
 5MZ  CAL   CAN  NAH   123.49  3.000
 5MZ  NAI   CAN  NAH   113.12  3.000
 5MZ  HAGA  CAG  HAG   109.69  3.000
 5MZ  HAGA  CAG  CAM   111.23  3.000
 5MZ  HAG   CAG  CAM   109.59  3.000
 5MZ  HAGA  CAG  CLAB  107.85  3.000
 5MZ  HAG   CAG  CLAB  108.57  3.000
 5MZ  CAM   CAG  CLAB  109.86  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
 5MZ  CONST_01  CAF  CAK  CAD  CAC     0.00   0.0  0
 5MZ  CONST_02  CAF  CAL  CAE  CAC     0.00   0.0  0
 5MZ  CONST_03  CAN  CAL  CAE  CAC   180.00   0.0  0
 5MZ  CONST_04  CAL  CAE  CAC  CAD     0.00   0.0  0
 5MZ  CONST_05  CAL  CAF  CAK  CAD     0.00   0.0  0
 5MZ  CONST_06  CAK  CAD  CAC  CAE     0.00   0.0  0
 5MZ  CONST_07  CAK  CAF  CAL  CAE     0.00   0.0  0
 5MZ  CONST_08  NAH  CAN  CAL  CAE   180.00   0.0  0
 5MZ  CONST_09  NAI  CAN  CAL  CAE     0.00   0.0  0
 5MZ  CONST_10  NAH  CAN  CAL  CAF     0.00   0.0  0
 5MZ  CONST_11  NAI  CAN  CAL  CAF   180.00   0.0  0
 5MZ  CONST_12  NAI  CAM  OAJ  NAH     0.00   0.0  0
 5MZ  CONST_13  CAM  NAI  CAN  NAH     0.00   0.0  0
 5MZ  CONST_14  OAJ  NAH  CAN  NAI     0.00   0.0  0
 5MZ  CONST_15  CAL  CAN  NAH  OAJ   180.00   0.0  0
 5MZ  CONST_16  CAN  NAI  CAM  OAJ     0.00   0.0  0
 5MZ  CONST_17  CAN  CAL  CAF  CAK   180.00   0.0  0
 5MZ  CONST_18  CAM  NAI  CAN  CAL   180.00   0.0  0
 5MZ  CONST_19  CAN  NAH  OAJ  CAM     0.00   0.0  0
 5MZ  CONST_20  CAC  CAD  CAK  NAA   180.00   0.0  0
 5MZ  CONST_21  CAL  CAF  CAK  NAA   180.00   0.0  0
 5MZ  CONST_22  CAN  NAI  CAM  CAG   180.00   0.0  0
 5MZ  CONST_23  NAH  OAJ  CAM  CAG   180.00   0.0  0
 5MZ  CONST_24  HAE  CAE  CAC  CAD   180.00   0.0  0
 5MZ  CONST_25  HAF  CAF  CAK  CAD   180.00   0.0  0
 5MZ  CONST_26  HAD  CAD  CAC  CAE   180.00   0.0  0
 5MZ  CONST_27  HAC  CAC  CAD  CAK   180.00   0.0  0
 5MZ  Var_01    NAI  CAM  CAG  CLAB  114.49  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
 5MZ  plan-1  NAH   0.020
 5MZ  plan-1  NAI   0.020
 5MZ  plan-1  OAJ   0.020
 5MZ  plan-1  CAL   0.020
 5MZ  plan-1  CAM   0.020
 5MZ  plan-1  CAN   0.020
 5MZ  plan-1  CAG   0.020
 5MZ  plan-2  NAA   0.020
 5MZ  plan-2  CAC   0.020
 5MZ  plan-2  CAD   0.020
 5MZ  plan-2  CAE   0.020
 5MZ  plan-2  CAF   0.020
 5MZ  plan-2  CAK   0.020
 5MZ  plan-2  CAL   0.020
 5MZ  plan-2  CAN   0.020
 5MZ  plan-2  HAC   0.020
 5MZ  plan-2  HAD   0.020
 5MZ  plan-2  HAE   0.020
 5MZ  plan-2  HAF   0.020
 5MZ  plan-3  NAA   0.020
 5MZ  plan-3  CAK   0.020
 5MZ  plan-3  HNAA  0.020
 5MZ  plan-3  HNAB  0.020

