# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:56:45 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: [4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
#
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
 NUZ  NUZ  '[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone'  ligand  49  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NUZ
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
 NUZ  CAI  C   CR16   0  -0.284   6.5873   0.5085  -0.2904
 NUZ  CAG  C   CR16   0  -0.241   7.2764   1.7113  -0.2653
 NUZ  CAF  C   CR16   0  -0.255   6.5847   2.9146  -0.3175
 NUZ  CAH  C   CR16   0  -0.239   5.1985   2.9104  -0.3992
 NUZ  CAJ  C   CR16   0  -0.302   4.5067   1.7090  -0.4232
 NUZ  CAW  C   CR6    0   0.069   5.1950   0.4985  -0.3682
 NUZ  CAZ  C   CR5    0   0.281   4.4666  -0.7727  -0.4138
 NUZ  NAR  N   N      0  -0.169   4.9683  -1.8035  -1.0321
 NUZ  OAS  O   O      0  -0.332   4.0678  -2.8136  -0.8919
 NUZ  CAU  C   CR5    0   0.453   3.0078  -2.3927  -0.2027
 NUZ  CAA  C   CH3    0  -0.763   1.9232  -3.3592   0.0716
 NUZ  CBA  C   CR5    0  -0.370   3.1893  -1.0889   0.1318
 NUZ  CAT  C   C      0   0.472   2.3804  -0.2648   1.0645
 NUZ  OAB  O   O      0  -0.462   2.8874   0.1289   2.1035
 NUZ  NBB  N   NT     0  -0.461   1.0968  -0.0209   0.7260
 NUZ  CAO  C   CH2    0  -0.313   0.5468  -0.1446  -0.6136
 NUZ  CAQ  C   CH2    0  -0.322  -0.8369  -0.7721  -0.5828
 NUZ  CAN  C   CH2    0  -0.303   0.2229   0.6939   1.6410
 NUZ  CAP  C   CH2    0  -0.321  -1.1449   0.0416   1.6526
 NUZ  NBC  N   NT     0  -0.506  -1.6934  -0.0024   0.2997
 NUZ  CAY  C   CR6    0   0.435  -3.0614  -0.1434   0.1636
 NUZ  CAV  C   CR6    0  -0.103  -3.9386   0.8719   0.5926
 NUZ  CAM  C   CR16   0  -0.229  -5.3062   0.7518   0.4767
 NUZ  CL1  CL  CL     0  -0.084  -3.3084   2.3646   1.1949
 NUZ  CAL  C   CR16   0  -0.338  -3.6404  -1.2673  -0.4384
 NUZ  CAK  C   CR16   0  -0.253  -5.0068  -1.3990  -0.5798
 NUZ  CAX  C   CR6    0   0.233  -5.8334  -0.3930  -0.1051
 NUZ  NBD  N   N      1   0.326  -7.2685  -0.5221  -0.2290
 NUZ  OAD  O   O     -1  -0.383  -7.9618   0.3683   0.2077
 NUZ  OAC  O   O      0  -0.382  -7.7066  -1.5157  -0.7622
 NUZ  H1   H   HCR6   0   0.260   7.1323  -0.4248  -0.2360
 NUZ  H2   H   HCR6   0   0.264   8.3563   1.7082  -0.2008
 NUZ  H3   H   HCR6   0   0.263   7.1246   3.8522  -0.2950
 NUZ  H4   H   HCR6   0   0.264   4.6525   3.8432  -0.4489
 NUZ  H5   H   HCR6   0   0.252   3.4278   1.7251  -0.5117
 NUZ  H6   H   HCH3   0   0.288   2.3066  -4.2519   0.5659
 NUZ  H7   H   HCH3   0   0.258   1.1747  -2.9082   0.7190
 NUZ  H8   H   HCH3   0   0.280   1.4330  -3.6709  -0.8517
 NUZ  H9   H   HCH2   0   0.264   0.4743   0.8513  -1.0629
 NUZ  H10  H   HCH2   0   0.283   1.1989  -0.7424  -1.2449
 NUZ  H11  H   HCH2   0   0.279  -1.2394  -0.7515  -1.5957
 NUZ  H12  H   HCH2   0   0.234  -0.7616  -1.8236  -0.2720
 NUZ  H13  H   HCH2   0   0.276   0.6432   0.6746   2.6428
 NUZ  H14  H   HCH2   0   0.251   0.1309   1.7391   1.3287
 NUZ  H15  H   HCH2   0   0.245  -1.0615  -0.9774   2.0550
 NUZ  H16  H   HCH2   0   0.270  -1.7955   0.5994   2.3204
 NUZ  H17  H   HCR6   0   0.314  -5.9457   1.5553   0.8122
 NUZ  H18  H   HCR6   0   0.296  -3.0109  -2.0720  -0.7909
 NUZ  H19  H   HCR6   0   0.302  -5.4100  -2.2910  -1.0357

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
 NUZ  CAA  CAU  single    1.478  0.020  1.478
 NUZ  OAS  CAU  aromatic  1.333  0.020  1.333
 NUZ  OAS  NAR  aromatic  1.360  0.020  1.360
 NUZ  CAU  CBA  aromatic  1.358  0.020  1.358
 NUZ  NAR  CAZ  aromatic  1.302  0.020  1.302
 NUZ  CBA  CAZ  aromatic  1.424  0.020  1.424
 NUZ  CBA  CAT  single    1.484  0.020  1.484
 NUZ  OAB  CAT  double    1.221  0.020  1.221
 NUZ  CAZ  CAW  single    1.466  0.020  1.466
 NUZ  CAI  CAW  aromatic  1.394  0.020  1.394
 NUZ  CAI  CAG  aromatic  1.386  0.020  1.386
 NUZ  CAT  NBB  single    1.350  0.020  1.350
 NUZ  CAW  CAJ  aromatic  1.394  0.020  1.394
 NUZ  CAG  CAF  aromatic  1.389  0.020  1.389
 NUZ  NBB  CAN  single    1.453  0.020  1.453
 NUZ  NBB  CAO  single    1.453  0.020  1.453
 NUZ  CAN  CAP  single    1.515  0.020  1.515
 NUZ  CAJ  CAH  aromatic  1.387  0.020  1.387
 NUZ  CAF  CAH  aromatic  1.389  0.020  1.389
 NUZ  CAO  CAQ  single    1.520  0.020  1.520
 NUZ  CAP  NBC  single    1.461  0.020  1.461
 NUZ  CAQ  NBC  single    1.451  0.020  1.451
 NUZ  NBC  CAY  single    1.382  0.020  1.382
 NUZ  CL1  CAV  single    1.729  0.020  1.729
 NUZ  CAY  CAV  aromatic  1.409  0.020  1.409
 NUZ  CAY  CAL  aromatic  1.400  0.020  1.400
 NUZ  CAV  CAM  aromatic  1.378  0.020  1.378
 NUZ  CAL  CAK  aromatic  1.380  0.020  1.380
 NUZ  CAM  CAX  aromatic  1.388  0.020  1.388
 NUZ  CAK  CAX  aromatic  1.386  0.020  1.386
 NUZ  CAX  NBD  single    1.446  0.020  1.446
 NUZ  NBD  OAD  single    1.210  0.020  1.210
 NUZ  NBD  OAC  double    1.210  0.020  1.210
 NUZ  CAI  H1   single    0.930  0.020  1.080
 NUZ  CAG  H2   single    0.930  0.020  1.080
 NUZ  CAF  H3   single    0.930  0.020  1.080
 NUZ  CAH  H4   single    0.930  0.020  1.080
 NUZ  CAJ  H5   single    0.930  0.020  1.080
 NUZ  CAA  H6   single    0.970  0.020  1.090
 NUZ  CAA  H7   single    0.970  0.020  1.090
 NUZ  CAA  H8   single    0.970  0.020  1.090
 NUZ  CAO  H9   single    0.970  0.020  1.090
 NUZ  CAO  H10  single    0.970  0.020  1.090
 NUZ  CAQ  H11  single    0.970  0.020  1.090
 NUZ  CAQ  H12  single    0.970  0.020  1.090
 NUZ  CAN  H13  single    0.970  0.020  1.090
 NUZ  CAN  H14  single    0.970  0.020  1.090
 NUZ  CAP  H15  single    0.970  0.020  1.090
 NUZ  CAP  H16  single    0.970  0.020  1.090
 NUZ  CAM  H17  single    0.930  0.020  1.080
 NUZ  CAL  H18  single    0.930  0.020  1.080
 NUZ  CAK  H19  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
 NUZ  H1   CAI  CAW  119.97  3.000
 NUZ  H1   CAI  CAG  119.80  3.000
 NUZ  CAW  CAI  CAG  120.23  3.000
 NUZ  H2   CAG  CAF  120.12  3.000
 NUZ  H2   CAG  CAI  119.66  3.000
 NUZ  CAF  CAG  CAI  120.23  3.000
 NUZ  H3   CAF  CAH  120.12  3.000
 NUZ  H3   CAF  CAG  120.09  3.000
 NUZ  CAH  CAF  CAG  119.78  3.000
 NUZ  H4   CAH  CAJ  119.63  3.000
 NUZ  H4   CAH  CAF  120.25  3.000
 NUZ  CAJ  CAH  CAF  120.11  3.000
 NUZ  H5   CAJ  CAW  120.55  3.000
 NUZ  H5   CAJ  CAH  119.06  3.000
 NUZ  CAW  CAJ  CAH  120.37  3.000
 NUZ  CAZ  CAW  CAJ  120.44  3.000
 NUZ  CAJ  CAW  CAI  119.28  3.000
 NUZ  CAZ  CAW  CAI  120.27  3.000
 NUZ  CBA  CAZ  NAR  110.58  3.000
 NUZ  CBA  CAZ  CAW  128.76  3.000
 NUZ  NAR  CAZ  CAW  120.64  3.000
 NUZ  OAS  NAR  CAZ  106.48  3.000
 NUZ  CAU  OAS  NAR  110.20  3.000
 NUZ  CBA  CAU  CAA  132.84  3.000
 NUZ  CBA  CAU  OAS  108.92  3.000
 NUZ  CAA  CAU  OAS  118.23  3.000
 NUZ  H8   CAA  H7   108.24  3.000
 NUZ  H8   CAA  H6   107.93  3.000
 NUZ  H7   CAA  H6   108.17  3.000
 NUZ  H8   CAA  CAU  111.06  3.000
 NUZ  H7   CAA  CAU  110.14  3.000
 NUZ  H6   CAA  CAU  111.20  3.000
 NUZ  CAT  CBA  CAU  127.94  3.000
 NUZ  CAT  CBA  CAZ  127.31  3.000
 NUZ  CAU  CBA  CAZ  103.80  3.000
 NUZ  NBB  CAT  OAB  123.36  3.000
 NUZ  NBB  CAT  CBA  117.45  3.000
 NUZ  OAB  CAT  CBA  119.16  3.000
 NUZ  CAN  NBB  CAO  113.24  3.000
 NUZ  CAO  NBB  CAT  125.14  3.000
 NUZ  CAN  NBB  CAT  120.19  3.000
 NUZ  H10  CAO  H9   107.56  3.000
 NUZ  H10  CAO  CAQ  109.33  3.000
 NUZ  H9   CAO  CAQ  108.88  3.000
 NUZ  H10  CAO  NBB  110.81  3.000
 NUZ  H9   CAO  NBB  109.02  3.000
 NUZ  CAQ  CAO  NBB  111.16  3.000
 NUZ  H12  CAQ  H11  107.82  3.000
 NUZ  H12  CAQ  NBC  112.09  3.000
 NUZ  H11  CAQ  NBC  109.71  3.000
 NUZ  H12  CAQ  CAO  109.78  3.000
 NUZ  H11  CAQ  CAO  108.03  3.000
 NUZ  NBC  CAQ  CAO  109.32  3.000
 NUZ  H14  CAN  H13  108.21  3.000
 NUZ  H14  CAN  CAP  109.71  3.000
 NUZ  H13  CAN  CAP  109.54  3.000
 NUZ  H14  CAN  NBB  109.91  3.000
 NUZ  H13  CAN  NBB  109.83  3.000
 NUZ  CAP  CAN  NBB  109.62  3.000
 NUZ  H16  CAP  H15  107.24  3.000
 NUZ  H16  CAP  NBC  111.10  3.000
 NUZ  H15  CAP  NBC  109.87  3.000
 NUZ  H16  CAP  CAN  108.92  3.000
 NUZ  H15  CAP  CAN  109.48  3.000
 NUZ  NBC  CAP  CAN  110.18  3.000
 NUZ  CAY  NBC  CAP  117.78  3.000
 NUZ  CAY  NBC  CAQ  118.06  3.000
 NUZ  CAP  NBC  CAQ  110.95  3.000
 NUZ  CAL  CAY  CAV  116.87  3.000
 NUZ  CAL  CAY  NBC  122.25  3.000
 NUZ  CAV  CAY  NBC  120.85  3.000
 NUZ  CL1  CAV  CAM  117.81  3.000
 NUZ  CAM  CAV  CAY  121.98  3.000
 NUZ  CL1  CAV  CAY  120.10  3.000
 NUZ  H17  CAM  CAX  121.25  3.000
 NUZ  H17  CAM  CAV  119.77  3.000
 NUZ  CAX  CAM  CAV  118.96  3.000
 NUZ  H18  CAL  CAK  118.18  3.000
 NUZ  H18  CAL  CAY  119.80  3.000
 NUZ  CAK  CAL  CAY  122.01  3.000
 NUZ  H19  CAK  CAX  121.43  3.000
 NUZ  H19  CAK  CAL  119.47  3.000
 NUZ  CAX  CAK  CAL  119.09  3.000
 NUZ  NBD  CAX  CAK  119.85  3.000
 NUZ  NBD  CAX  CAM  119.10  3.000
 NUZ  CAK  CAX  CAM  121.04  3.000
 NUZ  OAC  NBD  OAD  123.78  3.000
 NUZ  OAC  NBD  CAX  118.06  3.000
 NUZ  OAD  NBD  CAX  118.16  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
 NUZ  CONST_03  CAH  CAJ  CAW  CAI     0.00   0.0  0
 NUZ  CONST_04  CAH  CAF  CAG  CAI     0.00   0.0  0
 NUZ  CONST_05  CAZ  CAW  CAI  CAG   180.00   0.0  0
 NUZ  CONST_06  CAJ  CAW  CAI  CAG     0.00   0.0  0
 NUZ  CONST_07  CAJ  CAH  CAF  CAG     0.00   0.0  0
 NUZ  CONST_08  CAW  CAI  CAG  CAF     0.00   0.0  0
 NUZ  CONST_09  CAW  CAJ  CAH  CAF     0.00   0.0  0
 NUZ  CONST_10  CAZ  CAW  CAJ  CAH   180.00   0.0  0
 NUZ  CONST_13  OAS  NAR  CAZ  CAW   180.00   0.0  0
 NUZ  CONST_14  CAU  CBA  CAZ  CAW   180.00   0.0  0
 NUZ  CONST_15  CAU  OAS  NAR  CAZ     0.00   0.0  0
 NUZ  CONST_16  OAS  CAU  CBA  CAZ     0.00   0.0  0
 NUZ  CONST_17  CBA  CAU  OAS  NAR     0.00   0.0  0
 NUZ  CONST_18  CAU  CBA  CAZ  NAR     0.00   0.0  0
 NUZ  CONST_19  CBA  CAZ  NAR  OAS     0.00   0.0  0
 NUZ  CONST_20  CAX  CAM  CAV  CAY     0.00   0.0  0
 NUZ  CONST_21  CAX  CAK  CAL  CAY     0.00   0.0  0
 NUZ  CONST_22  CAK  CAL  CAY  CAV     0.00   0.0  0
 NUZ  CONST_23  CAK  CAX  CAM  CAV     0.00   0.0  0
 NUZ  CONST_24  CAL  CAY  CAV  CAM     0.00   0.0  0
 NUZ  CONST_25  CAL  CAK  CAX  CAM     0.00   0.0  0
 NUZ  CONST_26  CAM  CAV  CAY  NBC   180.00   0.0  0
 NUZ  CONST_27  CAK  CAL  CAY  NBC   180.00   0.0  0
 NUZ  CONST_28  CAT  CBA  CAZ  CAW     0.00   0.0  0
 NUZ  CONST_29  CAA  CAU  CBA  CAZ   180.00   0.0  0
 NUZ  CONST_30  CAA  CAU  OAS  NAR   180.00   0.0  0
 NUZ  CONST_31  CAT  CBA  CAZ  NAR   180.00   0.0  0
 NUZ  CONST_32  CAT  CBA  CAU  OAS   180.00   0.0  0
 NUZ  CONST_33  CL1  CAV  CAY  NBC     0.00   0.0  0
 NUZ  CONST_34  NBD  CAX  CAM  CAV   180.00   0.0  0
 NUZ  CONST_35  CAL  CAY  CAV  CL1   180.00   0.0  0
 NUZ  CONST_36  CAX  CAM  CAV  CL1   180.00   0.0  0
 NUZ  CONST_37  NBD  CAX  CAK  CAL   180.00   0.0  0
 NUZ  CONST_38  CAN  NBB  CAT  CBA   180.00   0.0  0
 NUZ  CONST_40  H5   CAJ  CAW  CAI   180.00   0.0  0
 NUZ  CONST_41  H3   CAF  CAG  CAI   180.00   0.0  0
 NUZ  CONST_42  H4   CAH  CAF  CAG   180.00   0.0  0
 NUZ  CONST_43  H1   CAI  CAG  CAF   180.00   0.0  0
 NUZ  CONST_44  H2   CAG  CAF  CAH   180.00   0.0  0
 NUZ  CONST_45  H18  CAL  CAY  NBC     0.00   0.0  0
 NUZ  CONST_46  H17  CAM  CAV  CAY   180.00   0.0  0
 NUZ  CONST_47  H19  CAK  CAL  CAY   180.00   0.0  0
 NUZ  CONST_48  CAN  NBB  CAT  OAB     0.00   0.0  0
 NUZ  CONST_50  OAD  NBD  CAX  CAM     0.00   0.0  0
 NUZ  CONST_51  OAC  NBD  CAX  CAM   180.00   0.0  0
 NUZ  CONST_52  OAD  NBD  CAX  CAK   180.00   0.0  0
 NUZ  CONST_53  OAC  NBD  CAX  CAK     0.00   0.0  0
 NUZ  Var_01    NBC  CAP  CAN  NBB   -56.50  30.0  1
 NUZ  Var_02    NBC  CAQ  CAO  NBB    55.24  30.0  1
 NUZ  Var_03    CAP  CAN  NBB  CAO    54.41  30.0  1
 NUZ  Var_04    CAP  NBC  CAQ  CAO   -58.99  30.0  1
 NUZ  Var_05    CAN  NBB  CAO  CAQ   -54.33  30.0  1
 NUZ  Var_06    CAN  CAP  NBC  CAQ    60.43  30.0  1
 NUZ  Var_07    CAV  CAY  NBC  CAQ  -156.37  30.0  2
 NUZ  Var_08    NBB  CAT  CBA  CAZ   128.28  30.0  2
 NUZ  Var_09    H6   CAA  CAU  OAS    54.68  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
 NUZ  plan-1  CAW  0.020
 NUZ  plan-1  CAZ  0.020
 NUZ  plan-1  NAR  0.020
 NUZ  plan-1  OAS  0.020
 NUZ  plan-1  CAU  0.020
 NUZ  plan-1  CAA  0.020
 NUZ  plan-1  CBA  0.020
 NUZ  plan-1  CAT  0.020
 NUZ  plan-2  CAI  0.020
 NUZ  plan-2  CAG  0.020
 NUZ  plan-2  CAF  0.020
 NUZ  plan-2  CAH  0.020
 NUZ  plan-2  CAJ  0.020
 NUZ  plan-2  CAW  0.020
 NUZ  plan-2  CAZ  0.020
 NUZ  plan-2  H1   0.020
 NUZ  plan-2  H2   0.020
 NUZ  plan-2  H3   0.020
 NUZ  plan-2  H4   0.020
 NUZ  plan-2  H5   0.020
 NUZ  plan-3  NBC  0.020
 NUZ  plan-3  CAY  0.020
 NUZ  plan-3  CAV  0.020
 NUZ  plan-3  CAM  0.020
 NUZ  plan-3  CL1  0.020
 NUZ  plan-3  CAL  0.020
 NUZ  plan-3  CAK  0.020
 NUZ  plan-3  CAX  0.020
 NUZ  plan-3  NBD  0.020
 NUZ  plan-3  H17  0.020
 NUZ  plan-3  H18  0.020
 NUZ  plan-3  H19  0.020
 NUZ  plan-4  CAX  0.020
 NUZ  plan-4  NBD  0.020
 NUZ  plan-4  OAD  0.020
 NUZ  plan-4  OAC  0.020
 NUZ  plan-5  CBA  0.020
 NUZ  plan-5  CAT  0.020
 NUZ  plan-5  OAB  0.020
 NUZ  plan-5  NBB  0.020
 NUZ  plan-5  CAO  0.020
 NUZ  plan-5  CAN  0.020

