# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:07:16 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-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)c2cccc(c2)\C(N)=N\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
 4U6  4U6  N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide  ligand  52  28  .  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_4U6
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
 4U6  CAA  C  CH3   0  -0.630   7.1227   1.1604  -0.5046
 4U6  CBB  C  CT    0  -0.256   5.6596   1.5135  -0.2539
 4U6  CAB  C  CH3   0  -0.636   5.4733   1.9001   1.2191
 4U6  CAC  C  CH3   0  -0.642   5.2623   2.6871  -1.1595
 4U6  CAV  C  C     0   0.626   4.7825   0.3002  -0.5641
 4U6  OAF  O  O     0  -0.486   5.2292  -0.7833  -0.9117
 4U6  N    N  NH1   0  -0.654   3.4549   0.4789  -0.4247
 4U6  CA   C  CH1   0  -0.232   2.5308  -0.5913  -0.6881
 4U6  C    C  C     0   0.532   2.8658  -1.8068   0.1877
 4U6  O    O  O     0  -0.456   3.1506  -1.7083   1.3619
 4U6  NAR  N  NH1   0  -0.371   2.6883  -2.9702  -0.4634
 4U6  OAH  O  OH1   0  -0.542   3.0138  -4.1387   0.1577
 4U6  CAZ  C  CR6   0   0.083   1.1159  -0.1683  -0.3785
 4U6  CAO  C  CR16  0  -0.276   0.7931   0.4325   0.8359
 4U6  CAM  C  CR16  0  -0.293  -0.5135   0.7983   1.1119
 4U6  CAN  C  CR16  0  -0.293   0.1021  -0.4045  -1.2990
 4U6  CAL  C  CR16  0  -0.294  -1.2068  -0.0450  -1.0185
 4U6  CAX  C  CR6   0   0.081  -1.5362   0.5661   0.1908
 4U6  CAY  C  CR6   0   0.109  -2.9270   0.9609   0.4907
 4U6  CAP  C  CR16  0  -0.346  -3.9924   0.1542   0.1006
 4U6  CAK  C  CR16  0  -0.313  -3.1982   2.1461   1.1777
 4U6  CAI  C  CR16  0  -0.225  -4.5045   2.5083   1.4611
 4U6  CAJ  C  CR16  0  -0.304  -5.5597   1.6990   1.0664
 4U6  CAW  C  CR6   0   0.057  -5.3090   0.5117   0.3811
 4U6  CAT  C  C     0   0.364  -6.4246  -0.3591  -0.0485
 4U6  NAD  N  NH2   0  -0.835  -7.5783  -0.3079   0.6766
 4U6  NAQ  N  N     0  -0.225  -6.2401  -1.0524  -1.1107
 4U6  OAG  O  OH1   0  -0.582  -7.3418  -1.8421  -1.3931
 4U6  H1   H  HCH3  0   0.231   7.4573   0.3371   0.1263
 4U6  H2   H  HCH3  0   0.230   7.3008   0.8838  -1.5440
 4U6  H3   H  HCH3  0   0.228   7.7475   2.0257  -0.2790
 4U6  H4   H  HCH3  0   0.239   6.1370   2.7291   1.4699
 4U6  H5   H  HCH3  0   0.228   4.4543   2.2188   1.4413
 4U6  H6   H  HCH3  0   0.238   5.7164   1.0688   1.8830
 4U6  H7   H  HCH3  0   0.239   5.3356   2.4187  -2.2148
 4U6  H8   H  HCH3  0   0.229   4.2481   3.0451  -0.9736
 4U6  H9   H  HCH3  0   0.240   5.9343   3.5283  -0.9836
 4U6  H10  H  HNH1  0   0.403   3.0839   1.3833  -0.1847
 4U6  H11  H  HCH1  0   0.293   2.5816  -0.8764  -1.7443
 4U6  H12  H  HNH1  0   0.415   2.6965  -3.0199  -1.4726
 4U6  H13  H  HOH1  0   0.479   2.1777  -4.5287   0.4429
 4U6  H14  H  HCR6  0   0.264   1.5583   0.6063   1.5823
 4U6  H15  H  HCR6  0   0.259  -0.7417   1.2501   2.0689
 4U6  H16  H  HCR6  0   0.260   0.3366  -0.8632  -2.2520
 4U6  H17  H  HCR6  0   0.259  -1.9719  -0.2199  -1.7644
 4U6  H18  H  HCR6  0   0.254  -3.7987  -0.7834  -0.4039
 4U6  H19  H  HCR6  0   0.260  -2.3863   2.7973   1.4768
 4U6  H20  H  HCR6  0   0.263  -4.7058   3.4346   1.9827
 4U6  H21  H  HCR6  0   0.263  -6.5746   2.0083   1.2791
 4U6  H22  H  HNH2  0   0.396  -7.4948  -0.0885   1.6553
 4U6  H24  H  HOH1  0   0.471  -7.1025  -2.2838  -2.2127
 4U6  H25  H  HNH2  0   0.395  -8.2779  -1.0047   0.4800

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
 4U6  OAF  CAV  double    1.222  0.020  1.222
 4U6  CAI  CAK  aromatic  1.385  0.020  1.385
 4U6  CAI  CAJ  aromatic  1.387  0.020  1.387
 4U6  CAK  CAY  aromatic  1.397  0.020  1.397
 4U6  CAJ  CAW  aromatic  1.394  0.020  1.394
 4U6  CAM  CAO  aromatic  1.385  0.020  1.385
 4U6  CAM  CAX  aromatic  1.396  0.020  1.396
 4U6  CAC  CBB  single    1.535  0.020  1.535
 4U6  CAO  CAZ  aromatic  1.393  0.020  1.393
 4U6  CAY  CAX  single    1.477  0.020  1.477
 4U6  CAY  CAP  aromatic  1.392  0.020  1.392
 4U6  CAX  CAL  aromatic  1.394  0.020  1.394
 4U6  CAV  CBB  single    1.529  0.020  1.529
 4U6  CAV  N    single    1.347  0.020  1.347
 4U6  CAW  CAP  aromatic  1.393  0.020  1.393
 4U6  CAW  CAT  single    1.479  0.020  1.479
 4U6  CAZ  CA   single    1.509  0.020  1.509
 4U6  CAZ  CAN  aromatic  1.389  0.020  1.389
 4U6  CAT  NAD  single    1.364  0.020  1.364
 4U6  CAT  NAQ  double    1.282  0.020  1.282
 4U6  CA   N    single    1.438  0.020  1.438
 4U6  CA   C    single    1.535  0.020  1.535
 4U6  CBB  CAA  single    1.526  0.020  1.526
 4U6  CBB  CAB  single    1.534  0.020  1.534
 4U6  CAL  CAN  aromatic  1.386  0.020  1.386
 4U6  NAQ  OAG  single    1.385  0.020  1.385
 4U6  NAR  C    single    1.345  0.020  1.345
 4U6  NAR  OAH  single    1.363  0.020  1.363
 4U6  C    O    double    1.212  0.020  1.212
 4U6  CAA  H1   single    0.970  0.020  1.090
 4U6  CAA  H2   single    0.970  0.020  1.090
 4U6  CAA  H3   single    0.970  0.020  1.090
 4U6  CAB  H4   single    0.970  0.020  1.090
 4U6  CAB  H5   single    0.970  0.020  1.090
 4U6  CAB  H6   single    0.970  0.020  1.090
 4U6  CAC  H7   single    0.970  0.020  1.090
 4U6  CAC  H8   single    0.970  0.020  1.090
 4U6  CAC  H9   single    0.970  0.020  1.090
 4U6  N    H10  single    0.860  0.020  1.020
 4U6  CA   H11  single    0.970  0.020  1.090
 4U6  NAR  H12  single    0.890  0.020  1.040
 4U6  OAH  H13  single    0.850  0.020  0.980
 4U6  CAO  H14  single    0.930  0.020  1.080
 4U6  CAM  H15  single    0.930  0.020  1.080
 4U6  CAN  H16  single    0.930  0.020  1.080
 4U6  CAL  H17  single    0.930  0.020  1.080
 4U6  CAP  H18  single    0.930  0.020  1.080
 4U6  CAK  H19  single    0.930  0.020  1.080
 4U6  CAI  H20  single    0.930  0.020  1.080
 4U6  CAJ  H21  single    0.930  0.020  1.080
 4U6  NAD  H22  single    0.890  0.020  1.040
 4U6  OAG  H24  single    0.850  0.020  0.980
 4U6  NAD  H25  single    0.890  0.020  1.040

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
 4U6  H3   CAA  H2   107.75  3.000
 4U6  H3   CAA  H1   107.68  3.000
 4U6  H2   CAA  H1   108.06  3.000
 4U6  H3   CAA  CBB  109.37  3.000
 4U6  H2   CAA  CBB  111.84  3.000
 4U6  H1   CAA  CBB  111.97  3.000
 4U6  CAV  CBB  CAC  109.79  3.000
 4U6  CAV  CBB  CAB  108.97  3.000
 4U6  CAC  CBB  CAB  110.03  3.000
 4U6  CAB  CBB  CAA  109.42  3.000
 4U6  CAV  CBB  CAA  109.46  3.000
 4U6  CAC  CBB  CAA  109.16  3.000
 4U6  H6   CAB  H5   107.87  3.000
 4U6  H6   CAB  H4   107.67  3.000
 4U6  H5   CAB  H4   107.43  3.000
 4U6  H6   CAB  CBB  111.42  3.000
 4U6  H5   CAB  CBB  112.50  3.000
 4U6  H4   CAB  CBB  109.77  3.000
 4U6  H9   CAC  H8   106.98  3.000
 4U6  H9   CAC  H7   107.70  3.000
 4U6  H8   CAC  H7   107.93  3.000
 4U6  H9   CAC  CBB  109.57  3.000
 4U6  H8   CAC  CBB  113.01  3.000
 4U6  H7   CAC  CBB  111.42  3.000
 4U6  N    CAV  OAF  120.48  3.000
 4U6  N    CAV  CBB  116.05  3.000
 4U6  OAF  CAV  CBB  123.47  3.000
 4U6  H10  N    CA   118.39  3.000
 4U6  H10  N    CAV  120.47  3.000
 4U6  CA   N    CAV  121.05  3.000
 4U6  H11  CA   CAZ  108.32  3.000
 4U6  H11  CA   C    109.50  3.000
 4U6  CAZ  CA   C    108.03  3.000
 4U6  H11  CA   N    109.91  3.000
 4U6  C    CA   N    110.15  3.000
 4U6  CAZ  CA   N    110.87  3.000
 4U6  NAR  C    O    124.77  3.000
 4U6  O    C    CA   122.65  3.000
 4U6  NAR  C    CA   112.33  3.000
 4U6  H12  NAR  OAH  114.27  3.000
 4U6  H12  NAR  C    121.67  3.000
 4U6  OAH  NAR  C    119.31  3.000
 4U6  H13  OAH  NAR  105.91  3.000
 4U6  CAN  CAZ  CAO  118.81  3.000
 4U6  CAN  CAZ  CA   120.04  3.000
 4U6  CAO  CAZ  CA   121.14  3.000
 4U6  H14  CAO  CAM  119.14  3.000
 4U6  H14  CAO  CAZ  120.42  3.000
 4U6  CAM  CAO  CAZ  120.43  3.000
 4U6  H15  CAM  CAX  119.89  3.000
 4U6  H15  CAM  CAO  119.04  3.000
 4U6  CAX  CAM  CAO  121.06  3.000
 4U6  H16  CAN  CAL  119.49  3.000
 4U6  H16  CAN  CAZ  119.79  3.000
 4U6  CAL  CAN  CAZ  120.72  3.000
 4U6  H17  CAL  CAX  120.09  3.000
 4U6  H17  CAL  CAN  119.08  3.000
 4U6  CAX  CAL  CAN  120.81  3.000
 4U6  CAY  CAX  CAL  121.05  3.000
 4U6  CAL  CAX  CAM  118.17  3.000
 4U6  CAY  CAX  CAM  120.78  3.000
 4U6  CAK  CAY  CAP  118.75  3.000
 4U6  CAP  CAY  CAX  120.60  3.000
 4U6  CAK  CAY  CAX  120.65  3.000
 4U6  H18  CAP  CAW  119.04  3.000
 4U6  H18  CAP  CAY  119.71  3.000
 4U6  CAW  CAP  CAY  121.21  3.000
 4U6  H19  CAK  CAI  119.57  3.000
 4U6  H19  CAK  CAY  120.04  3.000
 4U6  CAI  CAK  CAY  120.39  3.000
 4U6  H20  CAI  CAJ  119.67  3.000
 4U6  H20  CAI  CAK  119.88  3.000
 4U6  CAJ  CAI  CAK  120.45  3.000
 4U6  H21  CAJ  CAW  120.59  3.000
 4U6  H21  CAJ  CAI  119.39  3.000
 4U6  CAW  CAJ  CAI  120.01  3.000
 4U6  CAT  CAW  CAJ  120.58  3.000
 4U6  CAT  CAW  CAP  120.22  3.000
 4U6  CAJ  CAW  CAP  119.19  3.000
 4U6  NAQ  CAT  NAD  125.64  3.000
 4U6  NAQ  CAT  CAW  116.78  3.000
 4U6  NAD  CAT  CAW  117.49  3.000
 4U6  H25  NAD  H22  113.48  3.000
 4U6  H25  NAD  CAT  117.26  3.000
 4U6  H22  NAD  CAT  117.07  3.000
 4U6  OAG  NAQ  CAT  111.28  3.000
 4U6  H24  OAG  NAQ  103.77  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
 4U6  CONST_01  CAX  CAM  CAO  CAZ    0.00   0.0  0
 4U6  CONST_02  CAX  CAL  CAN  CAZ    0.00   0.0  0
 4U6  CONST_03  CAY  CAX  CAM  CAO  180.00   0.0  0
 4U6  CONST_04  CAL  CAX  CAM  CAO    0.00   0.0  0
 4U6  CONST_05  CAL  CAN  CAZ  CAO    0.00   0.0  0
 4U6  CONST_06  CAN  CAZ  CAO  CAM    0.00   0.0  0
 4U6  CONST_09  CAN  CAL  CAX  CAM    0.00   0.0  0
 4U6  CONST_10  CAY  CAX  CAL  CAN  180.00   0.0  0
 4U6  CONST_13  CAI  CAK  CAY  CAX  180.00   0.0  0
 4U6  CONST_14  CAW  CAP  CAY  CAX  180.00   0.0  0
 4U6  CONST_15  CAJ  CAI  CAK  CAY    0.00   0.0  0
 4U6  CONST_16  CAJ  CAW  CAP  CAY    0.00   0.0  0
 4U6  CONST_17  CAI  CAK  CAY  CAP    0.00   0.0  0
 4U6  CONST_18  CAI  CAJ  CAW  CAP    0.00   0.0  0
 4U6  CONST_19  CAW  CAJ  CAI  CAK    0.00   0.0  0
 4U6  CONST_20  CAW  CAP  CAY  CAK    0.00   0.0  0
 4U6  CONST_21  CAM  CAO  CAZ  CA   180.00   0.0  0
 4U6  CONST_22  CAL  CAN  CAZ  CA   180.00   0.0  0
 4U6  CONST_23  CAT  CAW  CAP  CAY  180.00   0.0  0
 4U6  CONST_24  CAT  CAW  CAJ  CAI  180.00   0.0  0
 4U6  CONST_25  H15  CAM  CAO  CAZ  180.00   0.0  0
 4U6  CONST_26  H17  CAL  CAN  CAZ  180.00   0.0  0
 4U6  CONST_27  H16  CAN  CAZ  CAO  180.00   0.0  0
 4U6  CONST_28  H14  CAO  CAZ  CAN  180.00   0.0  0
 4U6  CONST_29  H19  CAK  CAY  CAX    0.00   0.0  0
 4U6  CONST_30  H18  CAP  CAY  CAX    0.00   0.0  0
 4U6  CONST_31  H20  CAI  CAK  CAY  180.00   0.0  0
 4U6  CONST_32  H21  CAJ  CAW  CAP  180.00   0.0  0
 4U6  CONST_33  OAG  NAQ  CAT  CAW  180.00   0.0  0
 4U6  CONST_35  H25  NAD  CAT  CAW  180.00   0.0  0
 4U6  CONST_36  CA   N    CAV  CBB  180.00   0.0  0
 4U6  CONST_37  CA   N    CAV  OAF    0.00   0.0  0
 4U6  CONST_38  OAH  NAR  C    CA   180.00   0.0  0
 4U6  CONST_39  OAH  NAR  C    O      0.00   0.0  0
 4U6  CONST_40  OAG  NAQ  CAT  NAD    0.00   0.0  0
 4U6  CONST_41  H10  N    CAV  CBB    0.00   0.0  0
 4U6  Var_01    NAD  CAT  CAW  CAP  153.20  30.0  2
 4U6  Var_02    OAF  CAV  CBB  CAA    2.36  30.0  3
 4U6  Var_03    H7   CAC  CBB  CAA   62.94  30.0  3
 4U6  Var_04    H4   CAB  CBB  CAA   57.10  30.0  3
 4U6  Var_05    H1   CAA  CBB  CAB   58.84  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
 4U6  chir_01  CA  CAZ  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
 4U6  plan-1  CA   0.020
 4U6  plan-1  CAZ  0.020
 4U6  plan-1  CAO  0.020
 4U6  plan-1  CAM  0.020
 4U6  plan-1  CAN  0.020
 4U6  plan-1  CAL  0.020
 4U6  plan-1  CAX  0.020
 4U6  plan-1  CAY  0.020
 4U6  plan-1  H14  0.020
 4U6  plan-1  H15  0.020
 4U6  plan-1  H16  0.020
 4U6  plan-1  H17  0.020
 4U6  plan-2  CAX  0.020
 4U6  plan-2  CAY  0.020
 4U6  plan-2  CAP  0.020
 4U6  plan-2  CAK  0.020
 4U6  plan-2  CAI  0.020
 4U6  plan-2  CAJ  0.020
 4U6  plan-2  CAW  0.020
 4U6  plan-2  CAT  0.020
 4U6  plan-2  H18  0.020
 4U6  plan-2  H19  0.020
 4U6  plan-2  H20  0.020
 4U6  plan-2  H21  0.020
 4U6  plan-3  CBB  0.020
 4U6  plan-3  CAV  0.020
 4U6  plan-3  OAF  0.020
 4U6  plan-3  N    0.020
 4U6  plan-3  CA   0.020
 4U6  plan-3  H10  0.020
 4U6  plan-4  CA   0.020
 4U6  plan-4  C    0.020
 4U6  plan-4  O    0.020
 4U6  plan-4  NAR  0.020
 4U6  plan-4  OAH  0.020
 4U6  plan-4  H12  0.020
 4U6  plan-5  CAW  0.020
 4U6  plan-5  CAT  0.020
 4U6  plan-5  NAD  0.020
 4U6  plan-5  NAQ  0.020
 4U6  plan-5  OAG  0.020
 4U6  plan-5  H22  0.020
 4U6  plan-5  H25  0.020

