# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 15:31:21 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-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)c2ccccc2
#
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
 4SA  4SA  'tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-oxoethyl]carbamate'  ligand  47  25  .  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_4SA
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
 4SA  C4   C  CR16  0  -0.265  -7.3523   1.3048  -0.5369
 4SA  C14  C  CH3   0  -0.669   5.8748   0.3500  -0.8498
 4SA  C5   C  CR16  0  -0.240  -7.0079   0.2274   0.2689
 4SA  C6   C  CR16  0  -0.309  -5.6739  -0.0891   0.4792
 4SA  C11  C  CH1   0  -0.240   0.9145  -0.6658   0.7716
 4SA  C7   C  CR6   0   0.081  -3.2390   0.3266   0.1099
 4SA  C8   C  CR16  0  -0.294  -2.7917  -0.1085   1.3570
 4SA  C9   C  CR16  0  -0.297  -1.4561  -0.4155   1.5661
 4SA  C10  C  CR6   0   0.087  -0.5318  -0.3023   0.5349
 4SA  C13  C  CT    0   0.186   5.1827   1.4673  -0.0786
 4SA  N1   N  NH1   0  -0.670   1.7832   0.3851   0.3211
 4SA  C3   C  CR16  0  -0.240  -6.3513   2.0617  -1.1318
 4SA  C1   C  CR6   0   0.087  -4.6588   0.6639  -0.1137
 4SA  C2   C  CR16  0  -0.309  -5.0173   1.7433  -0.9230
 4SA  O1   O  O2    0  -0.501   3.7374   1.3085  -0.1015
 4SA  C15  C  CH3   0  -0.672   5.6898   1.5722   1.3539
 4SA  C16  C  CH3   0  -0.659   5.3926   2.7939  -0.7985
 4SA  O2   O  O     0  -0.516   3.6541  -0.7157   0.9254
 4SA  C17  C  C     0   0.532   1.2075  -1.9644   0.0064
 4SA  O3   O  O     0  -0.463   1.4677  -1.9789  -1.1796
 4SA  O4   O  OH1   0  -0.540   1.1043  -4.2965   0.2187
 4SA  C18  C  CR16  0  -0.273  -0.9723   0.1221  -0.7167
 4SA  C19  C  CR16  0  -0.294  -2.3048   0.4370  -0.9219
 4SA  H1   H  HCR6  0   0.258  -8.3927   1.5537  -0.6995
 4SA  H2   H  HCH3  0   0.235   5.4477   0.2393  -1.8479
 4SA  H3   H  HCH3  0   0.234   6.9285   0.6042  -0.9712
 4SA  H4   H  HCH3  0   0.246   5.8207  -0.6083  -0.3393
 4SA  H5   H  HCR6  0   0.258  -7.7798  -0.3750   0.7300
 4SA  H6   H  HCR6  0   0.255  -5.4219  -0.9443   1.0941
 4SA  H7   H  HCH1  0   0.293   1.0533  -0.8347   1.8448
 4SA  H8   H  HCR6  0   0.259  -3.4845  -0.1830   2.1855
 4SA  H9   H  HCR6  0   0.261  -1.1309  -0.7331   2.5493
 4SA  H10  H  HNH1  0   0.408   1.3864   1.2130  -0.0928
 4SA  H11  H  HNH1  0   0.417   0.8589  -3.0232   1.7561
 4SA  H12  H  HCR6  0   0.259  -6.6080   2.9094  -1.7539
 4SA  H13  H  HCR6  0   0.256  -4.2482   2.3549  -1.3785
 4SA  H14  H  HCH3  0   0.236   6.7486   1.8335   1.3391
 4SA  H15  H  HCH3  0   0.236   5.1649   2.3607   1.8961
 4SA  H16  H  HCH3  0   0.246   5.5855   0.6408   1.9068
 4SA  H17  H  HCH3  0   0.238   5.0280   2.7496  -1.8257
 4SA  H18  H  HCH3  0   0.238   4.8845   3.6112  -0.2850
 4SA  H19  H  HCH3  0   0.231   6.4561   3.0293  -0.8310
 4SA  H20  H  HOH1  0   0.479   2.0223  -4.5980   0.2413
 4SA  H21  H  HCR6  0   0.265  -0.2798   0.1967  -1.5458
 4SA  H22  H  HCR6  0   0.259  -2.6251   0.7491  -1.9078
 4SA  C12  C  C     0   0.777   3.1234   0.2528   0.4192
 4SA  N2   N  NH1   0  -0.367   1.0934  -3.0557   0.7745

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
 4SA  C16  C13  single    1.524  0.020  1.524
 4SA  C15  C13  single    1.523  0.020  1.523
 4SA  C13  C14  single    1.524  0.020  1.524
 4SA  C13  O1   single    1.454  0.020  1.454
 4SA  O4   N2   single    1.360  0.020  1.360
 4SA  O1   C12  single    1.328  0.020  1.328
 4SA  N2   C17  single    1.339  0.020  1.339
 4SA  O3   C17  double    1.214  0.020  1.214
 4SA  O2   C12  double    1.215  0.020  1.215
 4SA  C17  C11  single    1.536  0.020  1.536
 4SA  C12  N1   single    1.350  0.020  1.350
 4SA  N1   C11  single    1.436  0.020  1.436
 4SA  C11  C10  single    1.510  0.020  1.510
 4SA  C10  C9   aromatic  1.390  0.020  1.390
 4SA  C10  C18  aromatic  1.393  0.020  1.393
 4SA  C9   C8   aromatic  1.386  0.020  1.386
 4SA  C18  C19  aromatic  1.384  0.020  1.384
 4SA  C8   C7   aromatic  1.394  0.020  1.394
 4SA  C19  C7   aromatic  1.396  0.020  1.396
 4SA  C7   C1   single    1.476  0.020  1.476
 4SA  C1   C2   aromatic  1.396  0.020  1.396
 4SA  C1   C6   aromatic  1.396  0.020  1.396
 4SA  C2   C3   aromatic  1.387  0.020  1.387
 4SA  C6   C5   aromatic  1.387  0.020  1.387
 4SA  C5   C4   aromatic  1.389  0.020  1.389
 4SA  C3   C4   aromatic  1.389  0.020  1.389
 4SA  C4   H1   single    0.930  0.020  1.080
 4SA  C14  H2   single    0.970  0.020  1.090
 4SA  C14  H3   single    0.970  0.020  1.090
 4SA  C14  H4   single    0.970  0.020  1.090
 4SA  C5   H5   single    0.930  0.020  1.080
 4SA  C6   H6   single    0.930  0.020  1.080
 4SA  C11  H7   single    0.970  0.020  1.090
 4SA  C8   H8   single    0.930  0.020  1.080
 4SA  C9   H9   single    0.930  0.020  1.080
 4SA  N1   H10  single    0.860  0.020  1.020
 4SA  N2   H11  single    0.860  0.020  1.020
 4SA  C3   H12  single    0.930  0.020  1.080
 4SA  C2   H13  single    0.930  0.020  1.080
 4SA  C15  H14  single    0.970  0.020  1.090
 4SA  C15  H15  single    0.970  0.020  1.090
 4SA  C15  H16  single    0.970  0.020  1.090
 4SA  C16  H17  single    0.970  0.020  1.090
 4SA  C16  H18  single    0.970  0.020  1.090
 4SA  C16  H19  single    0.970  0.020  1.090
 4SA  O4   H20  single    0.850  0.020  0.980
 4SA  C18  H21  single    0.930  0.020  1.080
 4SA  C19  H22  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
 4SA  H1   C4   C3   120.22  3.000
 4SA  H1   C4   C5   120.27  3.000
 4SA  C3   C4   C5   119.51  3.000
 4SA  H4   C14  H3   107.80  3.000
 4SA  H4   C14  H2   108.70  3.000
 4SA  H3   C14  H2   107.45  3.000
 4SA  H4   C14  C13  112.71  3.000
 4SA  H3   C14  C13  108.92  3.000
 4SA  H2   C14  C13  111.07  3.000
 4SA  H5   C5   C6   119.62  3.000
 4SA  H5   C5   C4   120.14  3.000
 4SA  C6   C5   C4   120.23  3.000
 4SA  H6   C6   C1   119.86  3.000
 4SA  H6   C6   C5   119.34  3.000
 4SA  C1   C6   C5   120.79  3.000
 4SA  H7   C11  C17  109.49  3.000
 4SA  H7   C11  N1   110.10  3.000
 4SA  C17  C11  N1   110.32  3.000
 4SA  H7   C11  C10  108.19  3.000
 4SA  N1   C11  C10  110.74  3.000
 4SA  C17  C11  C10  107.95  3.000
 4SA  C19  C7   C1   120.89  3.000
 4SA  C1   C7   C8   121.01  3.000
 4SA  C19  C7   C8   118.10  3.000
 4SA  H8   C8   C9   119.07  3.000
 4SA  H8   C8   C7   120.04  3.000
 4SA  C9   C8   C7   120.87  3.000
 4SA  H9   C9   C10  119.85  3.000
 4SA  H9   C9   C8   119.42  3.000
 4SA  C10  C9   C8   120.72  3.000
 4SA  C18  C10  C9   118.77  3.000
 4SA  C18  C10  C11  121.14  3.000
 4SA  C9   C10  C11  120.08  3.000
 4SA  C16  C13  C15  109.79  3.000
 4SA  C15  C13  O1   110.69  3.000
 4SA  C16  C13  O1   102.98  3.000
 4SA  O1   C13  C14  111.30  3.000
 4SA  C15  C13  C14  112.04  3.000
 4SA  C16  C13  C14  109.67  3.000
 4SA  H10  N1   C12  120.09  3.000
 4SA  H10  N1   C11  119.49  3.000
 4SA  C12  N1   C11  120.39  3.000
 4SA  H12  C3   C2   119.62  3.000
 4SA  H12  C3   C4   120.14  3.000
 4SA  C2   C3   C4   120.24  3.000
 4SA  C2   C1   C7   120.76  3.000
 4SA  C2   C1   C6   118.46  3.000
 4SA  C7   C1   C6   120.78  3.000
 4SA  H13  C2   C1   119.87  3.000
 4SA  H13  C2   C3   119.34  3.000
 4SA  C1   C2   C3   120.78  3.000
 4SA  C13  O1   C12  122.71  3.000
 4SA  H16  C15  H15  108.66  3.000
 4SA  H16  C15  H14  107.76  3.000
 4SA  H15  C15  H14  107.48  3.000
 4SA  H16  C15  C13  112.77  3.000
 4SA  H15  C15  C13  110.90  3.000
 4SA  H14  C15  C13  109.09  3.000
 4SA  H19  C16  H18  107.86  3.000
 4SA  H19  C16  H17  107.87  3.000
 4SA  H18  C16  H17  108.54  3.000
 4SA  H19  C16  C13  109.67  3.000
 4SA  H18  C16  C13  111.45  3.000
 4SA  H17  C16  C13  111.32  3.000
 4SA  O3   C17  N2   124.66  3.000
 4SA  O3   C17  C11  122.53  3.000
 4SA  N2   C17  C11  112.77  3.000
 4SA  H20  O4   N2   106.42  3.000
 4SA  H21  C18  C19  119.10  3.000
 4SA  H21  C18  C10  120.44  3.000
 4SA  C19  C18  C10  120.45  3.000
 4SA  H22  C19  C18  119.03  3.000
 4SA  H22  C19  C7   119.86  3.000
 4SA  C18  C19  C7   121.09  3.000
 4SA  O2   C12  O1   126.53  3.000
 4SA  O2   C12  N1   122.82  3.000
 4SA  O1   C12  N1   110.65  3.000
 4SA  H11  N2   O4   115.38  3.000
 4SA  H11  N2   C17  123.44  3.000
 4SA  O4   N2   C17  120.56  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
 4SA  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 4SA  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 4SA  CONST_03  C7   C1   C6   C5   180.00   0.0  0
 4SA  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 4SA  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 4SA  CONST_08  C3   C2   C1   C6     0.00   0.0  0
 4SA  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 4SA  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 4SA  CONST_11  C10  C18  C19  C7     0.00   0.0  0
 4SA  CONST_12  C3   C2   C1   C7   180.00   0.0  0
 4SA  CONST_13  C18  C10  C9   C8     0.00   0.0  0
 4SA  CONST_14  C18  C19  C7   C8     0.00   0.0  0
 4SA  CONST_16  C19  C18  C10  C9     0.00   0.0  0
 4SA  CONST_17  C19  C7   C8   C9     0.00   0.0  0
 4SA  CONST_18  C1   C7   C8   C9   180.00   0.0  0
 4SA  CONST_19  C18  C19  C7   C1   180.00   0.0  0
 4SA  CONST_21  C8   C9   C10  C11  180.00   0.0  0
 4SA  CONST_22  C19  C18  C10  C11  180.00   0.0  0
 4SA  CONST_23  H6   C6   C5   C4   180.00   0.0  0
 4SA  CONST_24  H13  C2   C3   C4   180.00   0.0  0
 4SA  CONST_25  H12  C3   C4   C5   180.00   0.0  0
 4SA  CONST_26  H1   C4   C5   C6   180.00   0.0  0
 4SA  CONST_27  H9   C9   C8   C7   180.00   0.0  0
 4SA  CONST_28  H21  C18  C19  C7   180.00   0.0  0
 4SA  CONST_29  H22  C19  C7   C8   180.00   0.0  0
 4SA  CONST_30  H8   C8   C9   C10  180.00   0.0  0
 4SA  CONST_31  H5   C5   C4   C3   180.00   0.0  0
 4SA  CONST_32  O4   N2   C17  C11  180.00   0.0  0
 4SA  CONST_33  O4   N2   C17  O3     0.00   0.0  0
 4SA  CONST_34  H11  N2   C17  C11    0.00   0.0  0
 4SA  Var_01    O1   C12  N1   C11  177.44  30.0  1
 4SA  Var_02    C16  C13  O1   C12  179.20  30.0  2
 4SA  Var_03    H17  C16  C13  C14   57.06  30.0  3
 4SA  Var_04    H14  C15  C13  C14   63.22  30.0  3
 4SA  Var_05    H2   C14  C13  O1    51.17  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
 4SA  chir_01  C11  C17  N1  C10  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
 4SA  plan-1  C11  0.020
 4SA  plan-1  C7   0.020
 4SA  plan-1  C8   0.020
 4SA  plan-1  C9   0.020
 4SA  plan-1  C10  0.020
 4SA  plan-1  C1   0.020
 4SA  plan-1  C18  0.020
 4SA  plan-1  C19  0.020
 4SA  plan-1  H8   0.020
 4SA  plan-1  H9   0.020
 4SA  plan-1  H21  0.020
 4SA  plan-1  H22  0.020
 4SA  plan-2  C4   0.020
 4SA  plan-2  C5   0.020
 4SA  plan-2  C6   0.020
 4SA  plan-2  C7   0.020
 4SA  plan-2  C3   0.020
 4SA  plan-2  C1   0.020
 4SA  plan-2  C2   0.020
 4SA  plan-2  H1   0.020
 4SA  plan-2  H5   0.020
 4SA  plan-2  H6   0.020
 4SA  plan-2  H12  0.020
 4SA  plan-2  H13  0.020
 4SA  plan-3  C11  0.020
 4SA  plan-3  C17  0.020
 4SA  plan-3  O3   0.020
 4SA  plan-3  O4   0.020
 4SA  plan-3  H11  0.020
 4SA  plan-3  N2   0.020
 4SA  plan-4  N1   0.020
 4SA  plan-4  O1   0.020
 4SA  plan-4  O2   0.020
 4SA  plan-4  C12  0.020

