# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:14:29 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)n2cccn2
#
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
 R5V  R5V  N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide  ligand  43  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R5V
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
 R5V  CAA  C  CH3   0  -0.629   5.5248  -1.4337  -0.0619
 R5V  CAB  C  CT    0  -0.257   4.0180  -1.6718  -0.0997
 R5V  CAC  C  CH3   0  -0.638   3.6007  -2.0443  -1.5286
 R5V  CAD  C  CH3   0  -0.640   3.6606  -2.8105   0.8654
 R5V  CAE  C  C     0   0.624   3.2873  -0.3970   0.3234
 R5V  OAF  O  O     0  -0.485   3.8585   0.6270   0.6666
 R5V  N    N  NH1   0  -0.650   1.9415  -0.4563   0.2955
 R5V  CA   C  CH1   0  -0.236   1.1317   0.6808   0.6418
 R5V  C    C  C     0   0.538   1.4883   1.8797  -0.2476
 R5V  O    O  O     0  -0.463   1.7207   1.7707  -1.4342
 R5V  NAK  N  NH1   0  -0.369   1.4512   3.0427   0.4166
 R5V  OAL  O  OH1   0  -0.540   1.5196   4.2225  -0.2558
 R5V  CAM  C  CR6   0   0.083  -0.3309   0.3659   0.4429
 R5V  CAW  C  CR16  0  -0.275  -0.8003  -0.1166  -0.7771
 R5V  CAV  C  CR16  0  -0.285  -2.1408  -0.4059  -0.9585
 R5V  CAN  C  CR16  0  -0.307  -1.2400   0.5724   1.4720
 R5V  CAO  C  CR16  0  -0.303  -2.5888   0.3050   1.2975
 R5V  CAP  C  CR6   0   0.378  -3.0397  -0.1974   0.0831
 R5V  NAQ  N  NR5   0  -0.401  -4.4012  -0.5022  -0.0957
 R5V  NAU  N  N     0  -0.279  -4.9225  -0.5690  -1.3233
 R5V  CAT  C  CR15  0  -0.033  -6.1878  -0.8844  -1.1491
 R5V  CAS  C  CR15  0  -0.508  -6.5004  -1.0290   0.2158
 R5V  CAR  C  CR15  0   0.039  -5.3198  -0.7760   0.8623
 R5V  H1   H  HCH3  0   0.231   5.8288  -0.6428  -0.7478
 R5V  H2   H  HCH3  0   0.231   5.8709  -1.1676   0.9369
 R5V  H3   H  HCH3  0   0.228   6.0425  -2.3469  -0.3597
 R5V  H4   H  HCH3  0   0.239   4.1750  -2.9087  -1.8643
 R5V  H5   H  HCH3  0   0.227   2.5448  -2.3078  -1.6061
 R5V  H6   H  HCH3  0   0.239   3.7905  -1.2264  -2.2253
 R5V  H7   H  HCH3  0   0.239   3.9451  -2.5669   1.8903
 R5V  H8   H  HCH3  0   0.230   2.5962  -3.0498   0.8615
 R5V  H9   H  HCH3  0   0.240   4.1952  -3.7171   0.5773
 R5V  H10  H  HNH1  0   0.403   1.4767  -1.3134   0.0462
 R5V  H11  H  HCH1  0   0.294   1.2897   0.9467   1.6924
 R5V  H12  H  HNH1  0   0.417   1.2256   3.1172   1.3982
 R5V  H13  H  HOH1  0   0.479   2.4520   4.4764  -0.2679
 R5V  H14  H  HCR6  0   0.270  -0.1175  -0.2718  -1.6027
 R5V  H15  H  HCR6  0   0.280  -2.4867  -0.7930  -1.9060
 R5V  H16  H  HCR6  0   0.268  -0.8990   0.9530   2.4266
 R5V  H17  H  HCR6  0   0.283  -3.2755   0.4973   2.1108
 R5V  H18  H  HCR5  0   0.270  -6.8406  -0.9983  -2.0009
 R5V  H19  H  HCR5  0   0.270  -7.4467  -1.2886   0.6592
 R5V  H20  H  HCR5  0   0.301  -5.0718  -0.7923   1.9104

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
 R5V  CAD  CAB  single    1.535  0.020  1.535
 R5V  OAL  NAK  single    1.360  0.020  1.360
 R5V  CAA  CAB  single    1.526  0.020  1.526
 R5V  CAB  CAC  single    1.534  0.020  1.534
 R5V  CAB  CAE  single    1.529  0.020  1.529
 R5V  NAK  C    single    1.340  0.020  1.340
 R5V  O    C    double    1.214  0.020  1.214
 R5V  CAE  N    single    1.347  0.020  1.347
 R5V  CAE  OAF  double    1.222  0.020  1.222
 R5V  C    CA   single    1.535  0.020  1.535
 R5V  N    CA   single    1.438  0.020  1.438
 R5V  CA   CAM  single    1.509  0.020  1.509
 R5V  CAM  CAN  aromatic  1.389  0.020  1.389
 R5V  CAM  CAW  aromatic  1.393  0.020  1.393
 R5V  CAN  CAO  aromatic  1.386  0.020  1.386
 R5V  CAW  CAV  aromatic  1.383  0.020  1.383
 R5V  CAO  CAP  aromatic  1.389  0.020  1.389
 R5V  CAV  CAP  aromatic  1.392  0.020  1.392
 R5V  CAP  NAQ  single    1.407  0.020  1.407
 R5V  NAQ  NAU  aromatic  1.335  0.020  1.335
 R5V  NAQ  CAR  aromatic  1.355  0.020  1.355
 R5V  NAU  CAT  aromatic  1.316  0.020  1.316
 R5V  CAR  CAS  aromatic  1.370  0.020  1.370
 R5V  CAT  CAS  aromatic  1.408  0.020  1.408
 R5V  CAA  H1   single    0.970  0.020  1.090
 R5V  CAA  H2   single    0.970  0.020  1.090
 R5V  CAA  H3   single    0.970  0.020  1.090
 R5V  CAC  H4   single    0.970  0.020  1.090
 R5V  CAC  H5   single    0.970  0.020  1.090
 R5V  CAC  H6   single    0.970  0.020  1.090
 R5V  CAD  H7   single    0.970  0.020  1.090
 R5V  CAD  H8   single    0.970  0.020  1.090
 R5V  CAD  H9   single    0.970  0.020  1.090
 R5V  N    H10  single    0.860  0.020  1.020
 R5V  CA   H11  single    0.970  0.020  1.090
 R5V  NAK  H12  single    0.860  0.020  1.020
 R5V  OAL  H13  single    0.850  0.020  0.980
 R5V  CAW  H14  single    0.930  0.020  1.080
 R5V  CAV  H15  single    0.930  0.020  1.080
 R5V  CAN  H16  single    0.930  0.020  1.080
 R5V  CAO  H17  single    0.930  0.020  1.080
 R5V  CAT  H18  single    0.930  0.020  1.080
 R5V  CAS  H19  single    0.930  0.020  1.080
 R5V  CAR  H20  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
 R5V  H3   CAA  H2   107.69  3.000
 R5V  H3   CAA  H1   107.65  3.000
 R5V  H2   CAA  H1   108.11  3.000
 R5V  H3   CAA  CAB  109.34  3.000
 R5V  H2   CAA  CAB  111.98  3.000
 R5V  H1   CAA  CAB  111.90  3.000
 R5V  CAE  CAB  CAD  109.47  3.000
 R5V  CAE  CAB  CAC  109.28  3.000
 R5V  CAD  CAB  CAC  110.00  3.000
 R5V  CAE  CAB  CAA  109.57  3.000
 R5V  CAC  CAB  CAA  109.24  3.000
 R5V  CAD  CAB  CAA  109.27  3.000
 R5V  H6   CAC  H5   107.70  3.000
 R5V  H6   CAC  H4   107.81  3.000
 R5V  H5   CAC  H4   107.24  3.000
 R5V  H6   CAC  CAB  111.43  3.000
 R5V  H5   CAC  CAB  112.83  3.000
 R5V  H4   CAC  CAB  109.62  3.000
 R5V  H9   CAD  H8   107.14  3.000
 R5V  H9   CAD  H7   107.81  3.000
 R5V  H8   CAD  H7   107.85  3.000
 R5V  H9   CAD  CAB  109.65  3.000
 R5V  H8   CAD  CAB  112.81  3.000
 R5V  H7   CAD  CAB  111.36  3.000
 R5V  N    CAE  OAF  120.64  3.000
 R5V  OAF  CAE  CAB  123.58  3.000
 R5V  N    CAE  CAB  115.78  3.000
 R5V  H10  N    CA   118.23  3.000
 R5V  H10  N    CAE  120.26  3.000
 R5V  CA   N    CAE  121.51  3.000
 R5V  H11  CA   CAM  108.47  3.000
 R5V  H11  CA   C    109.43  3.000
 R5V  CAM  CA   C    108.17  3.000
 R5V  H11  CA   N    109.98  3.000
 R5V  CAM  CA   N    110.43  3.000
 R5V  C    CA   N    110.32  3.000
 R5V  NAK  C    O    124.60  3.000
 R5V  O    C    CA   122.73  3.000
 R5V  NAK  C    CA   112.61  3.000
 R5V  H12  NAK  OAL  115.34  3.000
 R5V  H12  NAK  C    123.51  3.000
 R5V  OAL  NAK  C    120.44  3.000
 R5V  H13  OAL  NAK  106.42  3.000
 R5V  CAN  CAM  CAW  118.67  3.000
 R5V  CAW  CAM  CA   120.93  3.000
 R5V  CAN  CAM  CA   120.39  3.000
 R5V  H14  CAW  CAV  118.76  3.000
 R5V  H14  CAW  CAM  120.33  3.000
 R5V  CAV  CAW  CAM  120.91  3.000
 R5V  H15  CAV  CAP  120.22  3.000
 R5V  H15  CAV  CAW  120.01  3.000
 R5V  CAP  CAV  CAW  119.77  3.000
 R5V  H16  CAN  CAO  119.03  3.000
 R5V  H16  CAN  CAM  119.97  3.000
 R5V  CAO  CAN  CAM  121.00  3.000
 R5V  H17  CAO  CAP  121.03  3.000
 R5V  H17  CAO  CAN  119.26  3.000
 R5V  CAP  CAO  CAN  119.71  3.000
 R5V  NAQ  CAP  CAO  120.24  3.000
 R5V  NAQ  CAP  CAV  119.84  3.000
 R5V  CAO  CAP  CAV  119.92  3.000
 R5V  CAR  NAQ  NAU  112.03  3.000
 R5V  CAR  NAQ  CAP  127.59  3.000
 R5V  NAU  NAQ  CAP  120.37  3.000
 R5V  CAT  NAU  NAQ  105.41  3.000
 R5V  H18  CAT  CAS  128.33  3.000
 R5V  H18  CAT  NAU  120.16  3.000
 R5V  CAS  CAT  NAU  111.51  3.000
 R5V  H19  CAS  CAR  127.43  3.000
 R5V  H19  CAS  CAT  128.26  3.000
 R5V  CAR  CAS  CAT  104.31  3.000
 R5V  H20  CAR  CAS  130.91  3.000
 R5V  H20  CAR  NAQ  122.33  3.000
 R5V  CAS  CAR  NAQ  106.74  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
 R5V  CONST_01  CAP  CAO  CAN  CAM    0.00   0.0  0
 R5V  CONST_02  CAP  CAV  CAW  CAM    0.00   0.0  0
 R5V  CONST_03  CAO  CAN  CAM  CAW    0.00   0.0  0
 R5V  CONST_04  CAO  CAP  CAV  CAW    0.00   0.0  0
 R5V  CONST_05  NAQ  CAP  CAV  CAW  180.00   0.0  0
 R5V  CONST_06  CAN  CAM  CAW  CAV    0.00   0.0  0
 R5V  CONST_07  CAN  CAO  CAP  CAV    0.00   0.0  0
 R5V  CONST_10  NAQ  CAP  CAO  CAN  180.00   0.0  0
 R5V  CONST_13  CAT  NAU  NAQ  CAP  180.00   0.0  0
 R5V  CONST_14  CAS  CAR  NAQ  CAP  180.00   0.0  0
 R5V  CONST_15  CAS  CAT  NAU  NAQ    0.00   0.0  0
 R5V  CONST_16  CAT  CAS  CAR  NAQ    0.00   0.0  0
 R5V  CONST_17  CAS  CAR  NAQ  NAU    0.00   0.0  0
 R5V  CONST_18  CAR  CAS  CAT  NAU    0.00   0.0  0
 R5V  CONST_19  CAR  NAQ  NAU  CAT    0.00   0.0  0
 R5V  CONST_20  CAO  CAN  CAM  CA   180.00   0.0  0
 R5V  CONST_21  CAV  CAW  CAM  CA   180.00   0.0  0
 R5V  CONST_22  H17  CAO  CAN  CAM  180.00   0.0  0
 R5V  CONST_23  H15  CAV  CAW  CAM  180.00   0.0  0
 R5V  CONST_24  H16  CAN  CAM  CAW  180.00   0.0  0
 R5V  CONST_25  H14  CAW  CAM  CAN  180.00   0.0  0
 R5V  CONST_26  H20  CAR  NAQ  CAP    0.00   0.0  0
 R5V  CONST_27  H18  CAT  NAU  NAQ  180.00   0.0  0
 R5V  CONST_28  H19  CAS  CAR  NAQ  180.00   0.0  0
 R5V  CONST_29  CA   N    CAE  CAB  180.00   0.0  0
 R5V  CONST_30  CA   N    CAE  OAF    0.00   0.0  0
 R5V  CONST_31  OAL  NAK  C    CA   180.00   0.0  0
 R5V  CONST_32  OAL  NAK  C    O      0.00   0.0  0
 R5V  CONST_33  H10  N    CAE  CAB    0.00   0.0  0
 R5V  CONST_34  H12  NAK  C    CA     0.00   0.0  0
 R5V  Var_01    N    CAE  CAB  CAA  178.07  30.0  3
 R5V  Var_02    H7   CAD  CAB  CAA   60.29  30.0  3
 R5V  Var_03    H4   CAC  CAB  CAA   55.84  30.0  3
 R5V  Var_04    H1   CAA  CAB  CAC   58.58  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
 R5V  chir_01  CA  C  N  CAM  positiv

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
 R5V  plan-1  CAP  0.020
 R5V  plan-1  NAQ  0.020
 R5V  plan-1  NAU  0.020
 R5V  plan-1  CAT  0.020
 R5V  plan-1  CAS  0.020
 R5V  plan-1  CAR  0.020
 R5V  plan-1  H18  0.020
 R5V  plan-1  H19  0.020
 R5V  plan-1  H20  0.020
 R5V  plan-2  CA   0.020
 R5V  plan-2  CAM  0.020
 R5V  plan-2  CAW  0.020
 R5V  plan-2  CAV  0.020
 R5V  plan-2  CAN  0.020
 R5V  plan-2  CAO  0.020
 R5V  plan-2  CAP  0.020
 R5V  plan-2  NAQ  0.020
 R5V  plan-2  H14  0.020
 R5V  plan-2  H15  0.020
 R5V  plan-2  H16  0.020
 R5V  plan-2  H17  0.020
 R5V  plan-3  CAB  0.020
 R5V  plan-3  CAE  0.020
 R5V  plan-3  OAF  0.020
 R5V  plan-3  N    0.020
 R5V  plan-3  CA   0.020
 R5V  plan-3  H10  0.020
 R5V  plan-4  CA   0.020
 R5V  plan-4  C    0.020
 R5V  plan-4  O    0.020
 R5V  plan-4  NAK  0.020
 R5V  plan-4  OAL  0.020
 R5V  plan-4  H12  0.020

