# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:23:10 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc(cc2)[C@@H](NC(=O)C(C)(C)C)C(=O)NO
#
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
 4U5  4U5  N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide  ligand  46  24  .  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_4U5
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
 4U5  CAB  C  CH3   0  -0.635   5.6342   1.9124  -0.8215
 4U5  CAX  C  CT    0  -0.218   4.4721   1.7131   0.1545
 4U5  CAC  C  CH3   0  -0.635   5.0168   1.4228   1.5601
 4U5  CAD  C  CH3   0  -0.689   3.6227   2.9838   0.1942
 4U5  CAR  C  C     0   0.621   3.6930   0.4688  -0.2699
 4U5  OAF  O  O     0  -0.503   4.2606  -0.5793  -0.5482
 4U5  N    N  NH1   0  -0.663   2.3510   0.5425  -0.2815
 4U5  CA   C  CH1   0  -0.230   1.5498  -0.6113  -0.5964
 4U5  C    C  C     0   0.533   1.9044  -1.7685   0.3477
 4U5  O    O  O     0  -0.457   2.0806  -1.6123   1.5371
 4U5  NAO  N  NH1   0  -0.373   1.8712  -2.9623  -0.2713
 4U5  OAG  O  OH1   0  -0.542   2.2322  -4.0821   0.4166
 4U5  CAU  C  CR6   0   0.072   0.0821  -0.3022  -0.4331
 4U5  CAK  C  CR16  0  -0.266  -0.4079   0.2692   0.7390
 4U5  CAI  C  CR16  0  -0.325  -1.7597   0.5278   0.8853
 4U5  CAJ  C  CR16  0  -0.290  -0.8166  -0.6132  -1.4467
 4U5  CAH  C  CR16  0  -0.326  -2.1698  -0.3553  -1.3002
 4U5  CAS  C  CR6   0   0.101  -2.6689   0.2211  -0.1306
 4U5  CAT  C  CR5   0  -0.133  -4.0925   0.4993   0.0307
 4U5  CAM  C  CR15  0   0.015  -5.1484   0.0129  -0.7195
 4U5  CAL  C  CR15  0  -0.099  -4.7233   1.3263   0.9827
 4U5  NAN  N  N     0  -0.277  -6.0320   1.3412   0.8232
 4U5  NAW  N  NR5   0  -0.265  -6.2710   0.5394  -0.2097
 4U5  CAA  C  CH3   0  -0.507  -7.6255   0.3156  -0.6550
 4U5  H1   H  HCH3  0   0.236   6.2886   1.0427  -0.8478
 4U5  H2   H  HCH3  0   0.232   5.2759   2.1028  -1.8348
 4U5  H3   H  HCH3  0   0.231   6.2296   2.7729  -0.5136
 4U5  H4   H  HCH3  0   0.235   5.5934   2.2761   1.9202
 4U5  H5   H  HCH3  0   0.234   4.2087   1.2428   2.2720
 4U5  H6   H  HCH3  0   0.237   5.6708   0.5506   1.5622
 4U5  H7   H  HCH3  0   0.243   3.1725   3.2091  -0.7747
 4U5  H8   H  HCH3  0   0.233   2.8292   2.9346   0.9433
 4U5  H9   H  HCH3  0   0.252   4.2524   3.8330   0.4611
 4U5  H10  H  HNH1  0   0.416   1.8804   1.4169  -0.1217
 4U5  H11  H  HCH1  0   0.292   1.7263  -0.9179  -1.6331
 4U5  H12  H  HNH1  0   0.414   1.9628  -3.0428  -1.2742
 4U5  H13  H  HOH1  0   0.479   1.4072  -4.5192   0.6630
 4U5  H14  H  HCR6  0   0.261   0.2644   0.5019   1.5554
 4U5  H15  H  HCR6  0   0.252  -2.1104   0.9619   1.8131
 4U5  H16  H  HCR6  0   0.259  -0.4569  -1.0533  -2.3690
 4U5  H17  H  HCR6  0   0.251  -2.8392  -0.5949  -2.1169
 4U5  H18  H  HCR5  0   0.294  -5.1752  -0.6682  -1.5547
 4U5  H19  H  HCR5  0   0.260  -4.2679   1.9158   1.7648
 4U5  H20  H  HCH3  0   0.262  -8.2166  -0.1319   0.1415
 4U5  H21  H  HCH3  0   0.262  -8.0840   1.2553  -0.9563
 4U5  H22  H  HCH3  0   0.259  -7.6107  -0.3587  -1.5061

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
 4U5  CAA  NAW  single    1.443  0.020  1.443
 4U5  CAM  NAW  aromatic  1.341  0.020  1.341
 4U5  CAM  CAT  aromatic  1.384  0.020  1.384
 4U5  OAF  CAR  double    1.224  0.020  1.224
 4U5  NAW  NAN  aromatic  1.329  0.020  1.329
 4U5  CAI  CAK  aromatic  1.384  0.020  1.384
 4U5  CAI  CAS  aromatic  1.397  0.020  1.397
 4U5  CAK  CAU  aromatic  1.393  0.020  1.393
 4U5  CAD  CAX  single    1.529  0.020  1.529
 4U5  CAT  CAS  single    1.460  0.020  1.460
 4U5  CAT  CAL  aromatic  1.410  0.020  1.410
 4U5  CAS  CAH  aromatic  1.396  0.020  1.396
 4U5  NAN  CAL  aromatic  1.318  0.020  1.318
 4U5  CAR  CAX  single    1.528  0.020  1.528
 4U5  CAR  N    single    1.344  0.020  1.344
 4U5  CAU  CA   single    1.509  0.020  1.509
 4U5  CAU  CAJ  aromatic  1.390  0.020  1.390
 4U5  CA   N    single    1.440  0.020  1.440
 4U5  CA   C    single    1.535  0.020  1.535
 4U5  CAX  CAB  single    1.531  0.020  1.531
 4U5  CAX  CAC  single    1.535  0.020  1.535
 4U5  CAH  CAJ  aromatic  1.385  0.020  1.385
 4U5  NAO  C    single    1.345  0.020  1.345
 4U5  NAO  OAG  single    1.363  0.020  1.363
 4U5  C    O    double    1.213  0.020  1.213
 4U5  CAB  H1   single    0.970  0.020  1.090
 4U5  CAB  H2   single    0.970  0.020  1.090
 4U5  CAB  H3   single    0.970  0.020  1.090
 4U5  CAC  H4   single    0.970  0.020  1.090
 4U5  CAC  H5   single    0.970  0.020  1.090
 4U5  CAC  H6   single    0.970  0.020  1.090
 4U5  CAD  H7   single    0.970  0.020  1.090
 4U5  CAD  H8   single    0.970  0.020  1.090
 4U5  CAD  H9   single    0.970  0.020  1.090
 4U5  N    H10  single    0.860  0.020  1.020
 4U5  CA   H11  single    0.970  0.020  1.090
 4U5  NAO  H12  single    0.890  0.020  1.040
 4U5  OAG  H13  single    0.850  0.020  0.980
 4U5  CAK  H14  single    0.930  0.020  1.080
 4U5  CAI  H15  single    0.930  0.020  1.080
 4U5  CAJ  H16  single    0.930  0.020  1.080
 4U5  CAH  H17  single    0.930  0.020  1.080
 4U5  CAM  H18  single    0.930  0.020  1.080
 4U5  CAL  H19  single    0.930  0.020  1.080
 4U5  CAA  H20  single    0.970  0.020  1.090
 4U5  CAA  H21  single    0.970  0.020  1.090
 4U5  CAA  H22  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
 4U5  H3   CAB  H2   107.67  3.000
 4U5  H3   CAB  H1   107.99  3.000
 4U5  H2   CAB  H1   108.31  3.000
 4U5  H3   CAB  CAX  109.70  3.000
 4U5  H2   CAB  CAX  111.43  3.000
 4U5  H1   CAB  CAX  111.58  3.000
 4U5  CAR  CAX  CAD  113.62  3.000
 4U5  CAR  CAX  CAC  106.33  3.000
 4U5  CAD  CAX  CAC  109.30  3.000
 4U5  CAC  CAX  CAB  109.82  3.000
 4U5  CAR  CAX  CAB  108.42  3.000
 4U5  CAD  CAX  CAB  109.28  3.000
 4U5  H6   CAC  H5   108.12  3.000
 4U5  H6   CAC  H4   107.95  3.000
 4U5  H5   CAC  H4   107.75  3.000
 4U5  H6   CAC  CAX  111.47  3.000
 4U5  H5   CAC  CAX  111.43  3.000
 4U5  H4   CAC  CAX  109.99  3.000
 4U5  H9   CAD  H8   106.66  3.000
 4U5  H9   CAD  H7   107.13  3.000
 4U5  H8   CAD  H7   108.56  3.000
 4U5  H9   CAD  CAX  109.44  3.000
 4U5  H8   CAD  CAX  112.58  3.000
 4U5  H7   CAD  CAX  112.18  3.000
 4U5  N    CAR  OAF  120.53  3.000
 4U5  N    CAR  CAX  117.83  3.000
 4U5  OAF  CAR  CAX  121.60  3.000
 4U5  H10  N    CA   118.11  3.000
 4U5  H10  N    CAR  120.89  3.000
 4U5  CA   N    CAR  120.91  3.000
 4U5  H11  CA   CAU  108.45  3.000
 4U5  H11  CA   C    109.50  3.000
 4U5  CAU  CA   C    108.21  3.000
 4U5  H11  CA   N    109.98  3.000
 4U5  C    CA   N    109.95  3.000
 4U5  CAU  CA   N    110.70  3.000
 4U5  NAO  C    O    124.70  3.000
 4U5  O    C    CA   122.67  3.000
 4U5  NAO  C    CA   112.36  3.000
 4U5  H12  NAO  OAG  114.30  3.000
 4U5  H12  NAO  C    121.68  3.000
 4U5  OAG  NAO  C    119.37  3.000
 4U5  H13  OAG  NAO  105.92  3.000
 4U5  CAJ  CAU  CAK  118.56  3.000
 4U5  CAJ  CAU  CA   120.28  3.000
 4U5  CAK  CAU  CA   121.15  3.000
 4U5  H14  CAK  CAI  119.11  3.000
 4U5  H14  CAK  CAU  120.28  3.000
 4U5  CAI  CAK  CAU  120.60  3.000
 4U5  H15  CAI  CAS  120.02  3.000
 4U5  H15  CAI  CAK  118.80  3.000
 4U5  CAS  CAI  CAK  121.17  3.000
 4U5  H16  CAJ  CAH  119.34  3.000
 4U5  H16  CAJ  CAU  119.81  3.000
 4U5  CAH  CAJ  CAU  120.85  3.000
 4U5  H17  CAH  CAS  120.14  3.000
 4U5  H17  CAH  CAJ  118.88  3.000
 4U5  CAS  CAH  CAJ  120.98  3.000
 4U5  CAT  CAS  CAH  121.33  3.000
 4U5  CAH  CAS  CAI  117.84  3.000
 4U5  CAT  CAS  CAI  120.83  3.000
 4U5  CAL  CAT  CAM  103.35  3.000
 4U5  CAL  CAT  CAS  128.52  3.000
 4U5  CAM  CAT  CAS  128.13  3.000
 4U5  H18  CAM  NAW  121.47  3.000
 4U5  H18  CAM  CAT  131.39  3.000
 4U5  NAW  CAM  CAT  107.14  3.000
 4U5  H19  CAL  NAN  120.00  3.000
 4U5  H19  CAL  CAT  128.34  3.000
 4U5  NAN  CAL  CAT  111.65  3.000
 4U5  NAW  NAN  CAL  105.41  3.000
 4U5  CAA  NAW  NAN  120.13  3.000
 4U5  NAN  NAW  CAM  112.45  3.000
 4U5  CAA  NAW  CAM  127.42  3.000
 4U5  H22  CAA  H21  108.96  3.000
 4U5  H22  CAA  H20  109.01  3.000
 4U5  H21  CAA  H20  109.21  3.000
 4U5  H22  CAA  NAW  108.98  3.000
 4U5  H21  CAA  NAW  110.30  3.000
 4U5  H20  CAA  NAW  110.35  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
 4U5  CONST_01  CAS  CAI  CAK  CAU    0.00   0.0  0
 4U5  CONST_02  CAS  CAH  CAJ  CAU    0.00   0.0  0
 4U5  CONST_03  CAT  CAS  CAI  CAK  180.00   0.0  0
 4U5  CONST_04  CAH  CAS  CAI  CAK    0.00   0.0  0
 4U5  CONST_05  CAH  CAJ  CAU  CAK    0.00   0.0  0
 4U5  CONST_06  CAJ  CAU  CAK  CAI    0.00   0.0  0
 4U5  CONST_09  CAJ  CAH  CAS  CAI    0.00   0.0  0
 4U5  CONST_10  CAT  CAS  CAH  CAJ  180.00   0.0  0
 4U5  CONST_13  NAW  CAM  CAT  CAS  180.00   0.0  0
 4U5  CONST_14  NAN  CAL  CAT  CAS  180.00   0.0  0
 4U5  CONST_15  NAN  NAW  CAM  CAT    0.00   0.0  0
 4U5  CONST_16  NAW  NAN  CAL  CAT    0.00   0.0  0
 4U5  CONST_17  CAL  NAN  NAW  CAM    0.00   0.0  0
 4U5  CONST_18  NAN  CAL  CAT  CAM    0.00   0.0  0
 4U5  CONST_19  NAW  CAM  CAT  CAL    0.00   0.0  0
 4U5  CONST_20  CAI  CAK  CAU  CA   180.00   0.0  0
 4U5  CONST_21  CAH  CAJ  CAU  CA   180.00   0.0  0
 4U5  CONST_22  CAA  NAW  CAM  CAT  180.00   0.0  0
 4U5  CONST_23  CAA  NAW  NAN  CAL  180.00   0.0  0
 4U5  CONST_24  H15  CAI  CAK  CAU  180.00   0.0  0
 4U5  CONST_25  H17  CAH  CAJ  CAU  180.00   0.0  0
 4U5  CONST_26  H16  CAJ  CAU  CAK  180.00   0.0  0
 4U5  CONST_27  H14  CAK  CAU  CAJ  180.00   0.0  0
 4U5  CONST_28  H18  CAM  CAT  CAS    0.00   0.0  0
 4U5  CONST_29  H19  CAL  CAT  CAS    0.00   0.0  0
 4U5  CONST_30  CA   N    CAR  CAX  180.00   0.0  0
 4U5  CONST_31  CA   N    CAR  OAF    0.00   0.0  0
 4U5  CONST_32  OAG  NAO  C    CA   180.00   0.0  0
 4U5  CONST_33  OAG  NAO  C    O      0.00   0.0  0
 4U5  CONST_34  H10  N    CAR  CAX    0.00   0.0  0
 4U5  Var_01    H20  CAA  NAW  CAM  118.95  30.0  2
 4U5  Var_02    OAF  CAR  CAX  CAB   47.00  30.0  3
 4U5  Var_03    H7   CAD  CAX  CAB   62.45  30.0  3
 4U5  Var_04    H4   CAC  CAX  CAB   62.49  30.0  3
 4U5  Var_05    H1   CAB  CAX  CAC   57.74  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4U5  chir_01  CA  CAU  N  C  negativ

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
 4U5  plan-1  CAS  0.020
 4U5  plan-1  CAT  0.020
 4U5  plan-1  CAM  0.020
 4U5  plan-1  CAL  0.020
 4U5  plan-1  NAN  0.020
 4U5  plan-1  NAW  0.020
 4U5  plan-1  CAA  0.020
 4U5  plan-1  H18  0.020
 4U5  plan-1  H19  0.020
 4U5  plan-2  CA   0.020
 4U5  plan-2  CAU  0.020
 4U5  plan-2  CAK  0.020
 4U5  plan-2  CAI  0.020
 4U5  plan-2  CAJ  0.020
 4U5  plan-2  CAH  0.020
 4U5  plan-2  CAS  0.020
 4U5  plan-2  CAT  0.020
 4U5  plan-2  H14  0.020
 4U5  plan-2  H15  0.020
 4U5  plan-2  H16  0.020
 4U5  plan-2  H17  0.020
 4U5  plan-3  CAX  0.020
 4U5  plan-3  CAR  0.020
 4U5  plan-3  OAF  0.020
 4U5  plan-3  N    0.020
 4U5  plan-3  CA   0.020
 4U5  plan-3  H10  0.020
 4U5  plan-4  CA   0.020
 4U5  plan-4  C    0.020
 4U5  plan-4  O    0.020
 4U5  plan-4  NAO  0.020
 4U5  plan-4  OAG  0.020
 4U5  plan-4  H12  0.020

