# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:26:37 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=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
 4T2  4T2  'tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate'  ligand  53  29  .  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_4T2
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
 4T2  CAA  C  CH3   0  -0.671   6.6873  -1.6294   0.8409
 4T2  CBC  C  CT    0   0.184   6.1968  -1.7552  -0.5963
 4T2  CAB  C  CH3   0  -0.669   7.0099  -0.8890  -1.5506
 4T2  CAC  C  CH3   0  -0.658   6.2586  -3.2116  -1.0388
 4T2  OAT  O  O2    0  -0.501   4.7792  -1.4420  -0.6896
 4T2  CAV  C  C     0   0.779   4.2909  -0.2479  -0.3752
 4T2  OAE  O  O     0  -0.514   4.9259   0.7139   0.0085
 4T2  N    N  NH1   0  -0.672   2.9498  -0.2198  -0.5358
 4T2  CA   C  CH1   0  -0.234   2.2195   0.9884  -0.2736
 4T2  C    C  C     0   0.533   2.4098   1.4184   1.1883
 4T2  O    O  O     0  -0.463   2.4491   0.6227   2.1045
 4T2  NAR  N  NH1   0  -0.368   2.4635   2.7492   1.3326
 4T2  OAH  O  OH1   0  -0.540   2.4038   3.3118   2.5690
 4T2  CBA  C  CR6   0   0.081   0.7409   0.7845  -0.4998
 4T2  CAO  C  CR16  0  -0.298   0.0258   1.6802  -1.2853
 4T2  CAM  C  CR16  0  -0.294  -1.3402   1.5298  -1.4656
 4T2  CAN  C  CR16  0  -0.267   0.0601  -0.2707   0.1027
 4T2  CAL  C  CR16  0  -0.294  -1.3034  -0.4238  -0.0836
 4T2  CAY  C  CR6   0   0.083  -2.0287   0.4751  -0.8676
 4T2  CAZ  C  CR6   0   0.112  -3.4852   0.3205  -1.0549
 4T2  CAP  C  CR16  0  -0.348  -4.2888  -0.1339  -0.0128
 4T2  CAK  C  CR16  0  -0.314  -4.0842   0.6279  -2.2784
 4T2  CAI  C  CR16  0  -0.225  -5.4515   0.4850  -2.4453
 4T2  CAJ  C  CR16  0  -0.305  -6.2443   0.0348  -1.3997
 4T2  CAX  C  CR6   0   0.058  -5.6647  -0.2786  -0.1720
 4T2  CAU  C  C     0   0.365  -6.5013  -0.7361   0.9590
 4T2  NAD  N  NH2   0  -0.835  -7.6680  -1.3757   0.6591
 4T2  NAQ  N  N     0  -0.226  -6.0938  -0.4395   2.1374
 4T2  OAG  O  OH1   0  -0.582  -6.9492  -0.9367   3.1056
 4T2  H1   H  HCH3  0   0.236   6.0668  -2.2157   1.5205
 4T2  H2   H  HCH3  0   0.235   7.7047  -2.0167   0.9064
 4T2  H3   H  HCH3  0   0.247   6.7022  -0.5978   1.1857
 4T2  H4   H  HCH3  0   0.234   8.0352  -1.2591  -1.5816
 4T2  H5   H  HCH3  0   0.235   6.6108  -0.9413  -2.5648
 4T2  H6   H  HCH3  0   0.246   7.0422   0.1530  -1.2415
 4T2  H7   H  HCH3  0   0.238   5.6570  -3.8511  -0.3913
 4T2  H8   H  HCH3  0   0.238   5.9078  -3.3325  -2.0647
 4T2  H9   H  HCH3  0   0.231   7.2885  -3.5654  -0.9945
 4T2  H10  H  HNH1  0   0.408   2.4689  -1.0165  -0.9216
 4T2  H11  H  HCH1  0   0.292   2.5629   1.7905  -0.9361
 4T2  H12  H  HNH1  0   0.417   2.4045   3.3967   0.5602
 4T2  H13  H  HOH1  0   0.479   3.3178   3.4363   2.8570
 4T2  H14  H  HCR6  0   0.261   0.5357   2.5107  -1.7578
 4T2  H15  H  HCR6  0   0.260  -1.8745   2.2564  -2.0647
 4T2  H16  H  HCR6  0   0.265   0.5896  -0.9811   0.7249
 4T2  H17  H  HCR6  0   0.260  -1.8044  -1.2648   0.3784
 4T2  H18  H  HCR6  0   0.254  -3.8454  -0.3699   0.9458
 4T2  H19  H  HCR6  0   0.260  -3.4787   0.9613  -3.1117
 4T2  H20  H  HCR6  0   0.264  -5.9049   0.7270  -3.3974
 4T2  H21  H  HCR6  0   0.262  -7.3137  -0.0520  -1.5409
 4T2  H22  H  HNH2  0   0.396  -7.6882  -1.9131  -0.1920
 4T2  H24  H  HOH1  0   0.472  -6.5357  -0.6764   3.9337
 4T2  H25  H  HNH2  0   0.395  -8.1609  -1.8128   1.4206

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
 4T2  CAC  CBC  single    1.523  0.020  1.523
 4T2  CAB  CBC  single    1.524  0.020  1.524
 4T2  CBC  CAA  single    1.524  0.020  1.524
 4T2  CBC  OAT  single    1.455  0.020  1.455
 4T2  OAH  NAR  single    1.360  0.020  1.360
 4T2  OAT  CAV  single    1.328  0.020  1.328
 4T2  NAR  C    single    1.340  0.020  1.340
 4T2  O    C    double    1.214  0.020  1.214
 4T2  OAE  CAV  double    1.215  0.020  1.215
 4T2  C    CA   single    1.536  0.020  1.536
 4T2  CAV  N    single    1.351  0.020  1.351
 4T2  N    CA   single    1.436  0.020  1.436
 4T2  CA   CBA  single    1.510  0.020  1.510
 4T2  CBA  CAO  aromatic  1.389  0.020  1.389
 4T2  CBA  CAN  aromatic  1.393  0.020  1.393
 4T2  CAO  CAM  aromatic  1.386  0.020  1.386
 4T2  CAN  CAL  aromatic  1.385  0.020  1.385
 4T2  CAM  CAY  aromatic  1.394  0.020  1.394
 4T2  CAL  CAY  aromatic  1.396  0.020  1.396
 4T2  CAY  CAZ  single    1.477  0.020  1.477
 4T2  CAZ  CAK  aromatic  1.397  0.020  1.397
 4T2  CAZ  CAP  aromatic  1.392  0.020  1.392
 4T2  CAK  CAI  aromatic  1.385  0.020  1.385
 4T2  CAP  CAX  aromatic  1.393  0.020  1.393
 4T2  CAI  CAJ  aromatic  1.387  0.020  1.387
 4T2  CAX  CAJ  aromatic  1.393  0.020  1.393
 4T2  CAX  CAU  single    1.479  0.020  1.479
 4T2  CAU  NAQ  double    1.282  0.020  1.282
 4T2  CAU  NAD  single    1.364  0.020  1.364
 4T2  NAQ  OAG  single    1.384  0.020  1.384
 4T2  CAA  H1   single    0.970  0.020  1.090
 4T2  CAA  H2   single    0.970  0.020  1.090
 4T2  CAA  H3   single    0.970  0.020  1.090
 4T2  CAB  H4   single    0.970  0.020  1.090
 4T2  CAB  H5   single    0.970  0.020  1.090
 4T2  CAB  H6   single    0.970  0.020  1.090
 4T2  CAC  H7   single    0.970  0.020  1.090
 4T2  CAC  H8   single    0.970  0.020  1.090
 4T2  CAC  H9   single    0.970  0.020  1.090
 4T2  N    H10  single    0.860  0.020  1.020
 4T2  CA   H11  single    0.970  0.020  1.090
 4T2  NAR  H12  single    0.860  0.020  1.020
 4T2  OAH  H13  single    0.850  0.020  0.980
 4T2  CAO  H14  single    0.930  0.020  1.080
 4T2  CAM  H15  single    0.930  0.020  1.080
 4T2  CAN  H16  single    0.930  0.020  1.080
 4T2  CAL  H17  single    0.930  0.020  1.080
 4T2  CAP  H18  single    0.930  0.020  1.080
 4T2  CAK  H19  single    0.930  0.020  1.080
 4T2  CAI  H20  single    0.930  0.020  1.080
 4T2  CAJ  H21  single    0.930  0.020  1.080
 4T2  NAD  H22  single    0.890  0.020  1.040
 4T2  OAG  H24  single    0.850  0.020  0.980
 4T2  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
 4T2  H3   CAA  H2   107.76  3.000
 4T2  H3   CAA  H1   108.66  3.000
 4T2  H2   CAA  H1   107.59  3.000
 4T2  H3   CAA  CBC  112.43  3.000
 4T2  H2   CAA  CBC  109.12  3.000
 4T2  H1   CAA  CBC  111.10  3.000
 4T2  OAT  CBC  CAC  103.10  3.000
 4T2  OAT  CBC  CAB  110.93  3.000
 4T2  CAC  CBC  CAB  109.87  3.000
 4T2  OAT  CBC  CAA  110.88  3.000
 4T2  CAB  CBC  CAA  111.84  3.000
 4T2  CAC  CBC  CAA  109.87  3.000
 4T2  H6   CAB  H5   108.72  3.000
 4T2  H6   CAB  H4   107.78  3.000
 4T2  H5   CAB  H4   107.53  3.000
 4T2  H6   CAB  CBC  112.49  3.000
 4T2  H5   CAB  CBC  111.09  3.000
 4T2  H4   CAB  CBC  109.06  3.000
 4T2  H9   CAC  H8   107.83  3.000
 4T2  H9   CAC  H7   107.86  3.000
 4T2  H8   CAC  H7   108.42  3.000
 4T2  H9   CAC  CBC  109.69  3.000
 4T2  H8   CAC  CBC  111.47  3.000
 4T2  H7   CAC  CBC  111.44  3.000
 4T2  CAV  OAT  CBC  122.46  3.000
 4T2  N    CAV  OAE  122.69  3.000
 4T2  N    CAV  OAT  110.83  3.000
 4T2  OAE  CAV  OAT  126.48  3.000
 4T2  H10  N    CA   119.51  3.000
 4T2  H10  N    CAV  120.20  3.000
 4T2  CA   N    CAV  120.04  3.000
 4T2  H11  CA   CBA  108.38  3.000
 4T2  H11  CA   C    109.38  3.000
 4T2  CBA  CA   C    107.57  3.000
 4T2  H11  CA   N    110.25  3.000
 4T2  CBA  CA   N    110.92  3.000
 4T2  C    CA   N    110.27  3.000
 4T2  NAR  C    O    124.64  3.000
 4T2  O    C    CA   122.61  3.000
 4T2  NAR  C    CA   112.69  3.000
 4T2  H12  NAR  OAH  115.33  3.000
 4T2  H12  NAR  C    123.52  3.000
 4T2  OAH  NAR  C    120.48  3.000
 4T2  H13  OAH  NAR  106.42  3.000
 4T2  CAN  CBA  CAO  118.78  3.000
 4T2  CAN  CBA  CA   121.08  3.000
 4T2  CAO  CBA  CA   120.11  3.000
 4T2  H14  CAO  CAM  119.37  3.000
 4T2  H14  CAO  CBA  119.91  3.000
 4T2  CAM  CAO  CBA  120.72  3.000
 4T2  H15  CAM  CAY  120.08  3.000
 4T2  H15  CAM  CAO  119.05  3.000
 4T2  CAY  CAM  CAO  120.86  3.000
 4T2  H16  CAN  CAL  119.10  3.000
 4T2  H16  CAN  CBA  120.44  3.000
 4T2  CAL  CAN  CBA  120.46  3.000
 4T2  H17  CAL  CAY  119.97  3.000
 4T2  H17  CAL  CAN  118.97  3.000
 4T2  CAY  CAL  CAN  121.06  3.000
 4T2  CAZ  CAY  CAL  121.08  3.000
 4T2  CAZ  CAY  CAM  120.79  3.000
 4T2  CAL  CAY  CAM  118.13  3.000
 4T2  CAK  CAZ  CAP  118.69  3.000
 4T2  CAP  CAZ  CAY  120.57  3.000
 4T2  CAK  CAZ  CAY  120.74  3.000
 4T2  H18  CAP  CAX  118.91  3.000
 4T2  H18  CAP  CAZ  119.85  3.000
 4T2  CAX  CAP  CAZ  121.24  3.000
 4T2  H19  CAK  CAI  119.42  3.000
 4T2  H19  CAK  CAZ  120.15  3.000
 4T2  CAI  CAK  CAZ  120.42  3.000
 4T2  H20  CAI  CAJ  119.75  3.000
 4T2  H20  CAI  CAK  119.79  3.000
 4T2  CAJ  CAI  CAK  120.46  3.000
 4T2  H21  CAJ  CAX  120.53  3.000
 4T2  H21  CAJ  CAI  119.50  3.000
 4T2  CAX  CAJ  CAI  119.96  3.000
 4T2  CAU  CAX  CAJ  120.53  3.000
 4T2  CAU  CAX  CAP  120.23  3.000
 4T2  CAJ  CAX  CAP  119.23  3.000
 4T2  NAQ  CAU  NAD  125.64  3.000
 4T2  NAD  CAU  CAX  117.43  3.000
 4T2  NAQ  CAU  CAX  116.84  3.000
 4T2  H25  NAD  H22  113.44  3.000
 4T2  H25  NAD  CAU  117.13  3.000
 4T2  H22  NAD  CAU  116.96  3.000
 4T2  OAG  NAQ  CAU  111.31  3.000
 4T2  H24  OAG  NAQ  103.85  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
 4T2  CONST_01  CAY  CAM  CAO  CBA     0.00   0.0  0
 4T2  CONST_02  CAY  CAL  CAN  CBA     0.00   0.0  0
 4T2  CONST_03  CAL  CAN  CBA  CAO     0.00   0.0  0
 4T2  CONST_04  CAL  CAY  CAM  CAO     0.00   0.0  0
 4T2  CONST_05  CAZ  CAY  CAM  CAO   180.00   0.0  0
 4T2  CONST_06  CAN  CBA  CAO  CAM     0.00   0.0  0
 4T2  CONST_07  CAN  CAL  CAY  CAM     0.00   0.0  0
 4T2  CONST_10  CAZ  CAY  CAL  CAN   180.00   0.0  0
 4T2  CONST_13  CAI  CAK  CAZ  CAY   180.00   0.0  0
 4T2  CONST_14  CAX  CAP  CAZ  CAY   180.00   0.0  0
 4T2  CONST_15  CAJ  CAI  CAK  CAZ     0.00   0.0  0
 4T2  CONST_16  CAJ  CAX  CAP  CAZ     0.00   0.0  0
 4T2  CONST_17  CAI  CAK  CAZ  CAP     0.00   0.0  0
 4T2  CONST_18  CAI  CAJ  CAX  CAP     0.00   0.0  0
 4T2  CONST_19  CAX  CAP  CAZ  CAK     0.00   0.0  0
 4T2  CONST_20  CAX  CAJ  CAI  CAK     0.00   0.0  0
 4T2  CONST_21  CAM  CAO  CBA  CA    180.00   0.0  0
 4T2  CONST_22  CAL  CAN  CBA  CA    180.00   0.0  0
 4T2  CONST_23  CAU  CAX  CAP  CAZ   180.00   0.0  0
 4T2  CONST_24  CAU  CAX  CAJ  CAI   180.00   0.0  0
 4T2  CONST_25  H15  CAM  CAO  CBA   180.00   0.0  0
 4T2  CONST_26  H17  CAL  CAN  CBA   180.00   0.0  0
 4T2  CONST_27  H16  CAN  CBA  CAO   180.00   0.0  0
 4T2  CONST_28  H14  CAO  CBA  CAN   180.00   0.0  0
 4T2  CONST_29  H19  CAK  CAZ  CAY     0.00   0.0  0
 4T2  CONST_30  H18  CAP  CAZ  CAY     0.00   0.0  0
 4T2  CONST_31  H20  CAI  CAK  CAZ   180.00   0.0  0
 4T2  CONST_32  H21  CAJ  CAX  CAP   180.00   0.0  0
 4T2  CONST_33  OAG  NAQ  CAU  CAX   180.00   0.0  0
 4T2  CONST_35  H25  NAD  CAU  CAX   180.00   0.0  0
 4T2  CONST_36  OAH  NAR  C    CA    180.00   0.0  0
 4T2  CONST_37  OAH  NAR  C    O       0.00   0.0  0
 4T2  CONST_38  OAG  NAQ  CAU  NAD     0.00   0.0  0
 4T2  CONST_39  H12  NAR  C    CA      0.00   0.0  0
 4T2  Var_01    NAQ  CAU  CAX  CAP    29.55  30.0  2
 4T2  Var_02    OAE  CAV  OAT  CBC     0.53  30.0  3
 4T2  Var_03    CA   N    CAV  OAT  -178.86  30.0  2
 4T2  Var_04    H7   CAC  CBC  CAA    58.44  30.0  3
 4T2  Var_05    H4   CAB  CBC  CAA    65.11  30.0  3
 4T2  Var_06    H1   CAA  CBC  CAB   177.22  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
 4T2  chir_01  CA  C  N  CBA  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
 4T2  plan-1  CA   0.020
 4T2  plan-1  CBA  0.020
 4T2  plan-1  CAO  0.020
 4T2  plan-1  CAM  0.020
 4T2  plan-1  CAN  0.020
 4T2  plan-1  CAL  0.020
 4T2  plan-1  CAY  0.020
 4T2  plan-1  CAZ  0.020
 4T2  plan-1  H14  0.020
 4T2  plan-1  H15  0.020
 4T2  plan-1  H16  0.020
 4T2  plan-1  H17  0.020
 4T2  plan-2  CAY  0.020
 4T2  plan-2  CAZ  0.020
 4T2  plan-2  CAP  0.020
 4T2  plan-2  CAK  0.020
 4T2  plan-2  CAI  0.020
 4T2  plan-2  CAJ  0.020
 4T2  plan-2  CAX  0.020
 4T2  plan-2  CAU  0.020
 4T2  plan-2  H18  0.020
 4T2  plan-2  H19  0.020
 4T2  plan-2  H20  0.020
 4T2  plan-2  H21  0.020
 4T2  plan-3  CA   0.020
 4T2  plan-3  C    0.020
 4T2  plan-3  O    0.020
 4T2  plan-3  NAR  0.020
 4T2  plan-3  OAH  0.020
 4T2  plan-3  H12  0.020
 4T2  plan-4  CAX  0.020
 4T2  plan-4  CAU  0.020
 4T2  plan-4  NAD  0.020
 4T2  plan-4  NAQ  0.020
 4T2  plan-4  OAG  0.020
 4T2  plan-4  H22  0.020
 4T2  plan-4  H25  0.020
 4T2  plan-5  OAT  0.020
 4T2  plan-5  CAV  0.020
 4T2  plan-5  OAE  0.020
 4T2  plan-5  N    0.020

