# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 18:16:42 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: tert-butyl [(1R)-1-(4-bromophenyl)-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(Br)cc1
#
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
 4TY  4TY  'tert-butyl [(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate'  ligand  37  20  .  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_4TY
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
 4TY  C4   C   CR6   0   0.094  -0.7636   0.2215   0.2116
 4TY  C5   C   CH1   0  -0.234   0.6474   0.6203   0.5704
 4TY  C6   C   C     0   0.780   2.9114  -0.1620   0.2708
 4TY  C11  C   C     0   0.535   0.9205   2.0033  -0.0369
 4TY  C7   C   CT    0   0.184   5.0508  -1.2946  -0.0290
 4TY  C8   C   CH3   0  -0.669   5.7273  -0.2387  -0.8940
 4TY  C9   C   CH3   0  -0.658   5.3663  -2.6840  -0.5670
 4TY  C10  C   CH3   0  -0.674   5.4812  -1.1984   1.4304
 4TY  C12  C   CR16  0  -0.272  -1.1205  -0.0481  -1.1072
 4TY  C13  C   CR16  0  -0.211  -2.4221  -0.3973  -1.4310
 4TY  N1   N   NH1   0  -0.671   1.5874  -0.3405   0.0606
 4TY  N2   N   NH1   0  -0.366   0.7570   2.9941   0.8484
 4TY  C3   C   CR16  0  -0.308  -1.7336   0.1394   1.2024
 4TY  BR1  BR  BR    0  -0.040  -5.1487  -0.9457  -0.8581
 4TY  C1   C   CR6   0  -0.120  -3.3743  -0.4714  -0.4239
 4TY  C2   C   CR16  0  -0.210  -3.0425  -0.2049   0.8950
 4TY  O1   O   O2    0  -0.500   3.6034  -1.2104  -0.1573
 4TY  O2   O   O     0  -0.513   3.3646   0.8428   0.7806
 4TY  O3   O   O     0  -0.462   1.1923   2.1624  -1.2095
 4TY  O4   O   OH1   0  -0.540   0.7759   4.2920   0.4465
 4TY  H1   H   HCH1  0   0.292   0.7187   0.6813   1.6626
 4TY  H2   H   HCH3  0   0.235   6.8079  -0.3819  -0.8545
 4TY  H3   H   HCH3  0   0.235   5.4205  -0.3323  -1.9370
 4TY  H4   H   HCH3  0   0.246   5.5135   0.7734  -0.5576
 4TY  H5   H   HCH3  0   0.238   4.8828  -3.4615   0.0263
 4TY  H6   H   HCH3  0   0.238   5.0468  -2.7927  -1.6044
 4TY  H7   H   HCH3  0   0.232   6.4420  -2.8545  -0.5304
 4TY  H8   H   HCH3  0   0.236   6.5378  -1.4577   1.5062
 4TY  H9   H   HCH3  0   0.248   5.3538  -0.1993   1.8399
 4TY  H10  H   HCH3  0   0.236   4.9250  -1.9041   2.0497
 4TY  H11  H   HCR6  0   0.274  -0.3858   0.0162  -1.8989
 4TY  H12  H   HCR6  0   0.284  -2.6814  -0.6031  -2.4606
 4TY  H13  H   HNH1  0   0.408   1.2466  -1.2367  -0.2495
 4TY  H14  H   HNH1  0   0.418   0.5539   2.8436   1.8258
 4TY  H15  H   HCR6  0   0.271  -1.4723   0.3394   2.2341
 4TY  H16  H   HCR6  0   0.284  -3.7808  -0.2652   1.6827
 4TY  H17  H   HOH1  0   0.479   1.6923   4.5907   0.5234

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
 4TY  O3   C11  double    1.214  0.020  1.214
 4TY  C8   C7   single    1.523  0.020  1.523
 4TY  O4   N2   single    1.359  0.020  1.359
 4TY  C11  N2   single    1.339  0.020  1.339
 4TY  C11  C5   single    1.535  0.020  1.535
 4TY  O1   C7   single    1.456  0.020  1.456
 4TY  O1   C6   single    1.327  0.020  1.327
 4TY  C7   C10  single    1.525  0.020  1.525
 4TY  C7   C9   single    1.523  0.020  1.523
 4TY  N1   C5   single    1.438  0.020  1.438
 4TY  N1   C6   single    1.352  0.020  1.352
 4TY  C12  C13  aromatic  1.386  0.020  1.386
 4TY  C12  C4   aromatic  1.393  0.020  1.393
 4TY  C5   C4   single    1.510  0.020  1.510
 4TY  C13  C1   aromatic  1.388  0.020  1.388
 4TY  C6   O2   double    1.214  0.020  1.214
 4TY  C4   C3   aromatic  1.389  0.020  1.389
 4TY  C1   BR1  single    1.887  0.020  1.887
 4TY  C1   C2   aromatic  1.386  0.020  1.386
 4TY  C3   C2   aromatic  1.388  0.020  1.388
 4TY  C5   H1   single    0.970  0.020  1.090
 4TY  C8   H2   single    0.970  0.020  1.090
 4TY  C8   H3   single    0.970  0.020  1.090
 4TY  C8   H4   single    0.970  0.020  1.090
 4TY  C9   H5   single    0.970  0.020  1.090
 4TY  C9   H6   single    0.970  0.020  1.090
 4TY  C9   H7   single    0.970  0.020  1.090
 4TY  C10  H8   single    0.970  0.020  1.090
 4TY  C10  H9   single    0.970  0.020  1.090
 4TY  C10  H10  single    0.970  0.020  1.090
 4TY  C12  H11  single    0.930  0.020  1.080
 4TY  C13  H12  single    0.930  0.020  1.080
 4TY  N1   H13  single    0.860  0.020  1.020
 4TY  N2   H14  single    0.860  0.020  1.020
 4TY  C3   H15  single    0.930  0.020  1.080
 4TY  C2   H16  single    0.930  0.020  1.080
 4TY  O4   H17  single    0.850  0.020  0.980

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
 4TY  C3   C4   C12  119.02  3.000
 4TY  C3   C4   C5   119.92  3.000
 4TY  C12  C4   C5   121.05  3.000
 4TY  H1   C5   N1   110.37  3.000
 4TY  H1   C5   C11  109.42  3.000
 4TY  N1   C5   C11  110.21  3.000
 4TY  H1   C5   C4   108.19  3.000
 4TY  N1   C5   C4   110.51  3.000
 4TY  C11  C5   C4   108.07  3.000
 4TY  O2   C6   O1   126.47  3.000
 4TY  O2   C6   N1   122.67  3.000
 4TY  O1   C6   N1   110.86  3.000
 4TY  O3   C11  N2   124.68  3.000
 4TY  N2   C11  C5   112.55  3.000
 4TY  O3   C11  C5   122.68  3.000
 4TY  O1   C7   C10  111.19  3.000
 4TY  C10  C7   C9   109.71  3.000
 4TY  O1   C7   C9   103.16  3.000
 4TY  C9   C7   C8   109.86  3.000
 4TY  C10  C7   C8   111.99  3.000
 4TY  O1   C7   C8   110.57  3.000
 4TY  H4   C8   H3   108.67  3.000
 4TY  H4   C8   H2   107.80  3.000
 4TY  H3   C8   H2   107.57  3.000
 4TY  H4   C8   C7   112.46  3.000
 4TY  H3   C8   C7   111.00  3.000
 4TY  H2   C8   C7   109.17  3.000
 4TY  H7   C9   H6   107.78  3.000
 4TY  H7   C9   H5   107.93  3.000
 4TY  H6   C9   H5   108.45  3.000
 4TY  H7   C9   C7   109.59  3.000
 4TY  H6   C9   C7   111.47  3.000
 4TY  H5   C9   C7   111.48  3.000
 4TY  H10  C10  H9   108.71  3.000
 4TY  H10  C10  H8   107.50  3.000
 4TY  H9   C10  H8   107.82  3.000
 4TY  H10  C10  C7   111.01  3.000
 4TY  H9   C10  C7   112.66  3.000
 4TY  H8   C10  C7   108.97  3.000
 4TY  H11  C12  C13  118.80  3.000
 4TY  H11  C12  C4   120.49  3.000
 4TY  C13  C12  C4   120.71  3.000
 4TY  H12  C13  C1   121.08  3.000
 4TY  H12  C13  C12  119.70  3.000
 4TY  C1   C13  C12  119.22  3.000
 4TY  H13  N1   C6   119.75  3.000
 4TY  H13  N1   C5   118.84  3.000
 4TY  C6   N1   C5   119.79  3.000
 4TY  H14  N2   O4   115.57  3.000
 4TY  H14  N2   C11  123.67  3.000
 4TY  O4   N2   C11  120.64  3.000
 4TY  H15  C3   C2   118.97  3.000
 4TY  H15  C3   C4   120.01  3.000
 4TY  C2   C3   C4   121.02  3.000
 4TY  C2   C1   BR1  119.50  3.000
 4TY  C2   C1   C13  121.07  3.000
 4TY  BR1  C1   C13  119.43  3.000
 4TY  H16  C2   C1   121.27  3.000
 4TY  H16  C2   C3   119.77  3.000
 4TY  C1   C2   C3   118.97  3.000
 4TY  C7   O1   C6   122.39  3.000
 4TY  H17  O4   N2   106.54  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
 4TY  CONST_01  C1   C13  C12  C4      0.00   0.0  0
 4TY  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 4TY  CONST_03  C2   C1   C13  C12     0.00   0.0  0
 4TY  CONST_04  C2   C3   C4   C12     0.00   0.0  0
 4TY  CONST_05  C3   C4   C12  C13     0.00   0.0  0
 4TY  CONST_06  C3   C2   C1   C13     0.00   0.0  0
 4TY  CONST_07  C13  C12  C4   C5    180.00   0.0  0
 4TY  CONST_08  C2   C3   C4   C5    180.00   0.0  0
 4TY  CONST_09  BR1  C1   C13  C12   180.00   0.0  0
 4TY  CONST_10  BR1  C1   C2   C3    180.00   0.0  0
 4TY  CONST_11  H12  C13  C12  C4    180.00   0.0  0
 4TY  CONST_12  H16  C2   C3   C4    180.00   0.0  0
 4TY  CONST_13  H15  C3   C4   C12   180.00   0.0  0
 4TY  CONST_14  H11  C12  C4   C3    180.00   0.0  0
 4TY  CONST_15  O4   N2   C11  C5    180.00   0.0  0
 4TY  CONST_16  O4   N2   C11  O3      0.00   0.0  0
 4TY  CONST_17  H14  N2   C11  C5      0.00   0.0  0
 4TY  Var_01    O1   C6   N1   C5    173.92  30.0  2
 4TY  Var_02    C8   C7   O1   C6    -66.04  30.0  3
 4TY  Var_03    N1   C6   O1   C7   -178.74  30.0  3
 4TY  Var_04    H8   C10  C7   C8    -66.64  30.0  3
 4TY  Var_05    H5   C9   C7   C8   -179.23  30.0  3
 4TY  Var_06    H2   C8   C7   C9    -61.51  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
 4TY  chir_01  C5  C11  N1  C4  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
 4TY  plan-1  C4   0.020
 4TY  plan-1  C5   0.020
 4TY  plan-1  C12  0.020
 4TY  plan-1  C13  0.020
 4TY  plan-1  C3   0.020
 4TY  plan-1  BR1  0.020
 4TY  plan-1  C1   0.020
 4TY  plan-1  C2   0.020
 4TY  plan-1  H11  0.020
 4TY  plan-1  H12  0.020
 4TY  plan-1  H15  0.020
 4TY  plan-1  H16  0.020
 4TY  plan-2  C5   0.020
 4TY  plan-2  C11  0.020
 4TY  plan-2  N2   0.020
 4TY  plan-2  O3   0.020
 4TY  plan-2  O4   0.020
 4TY  plan-2  H14  0.020
 4TY  plan-3  C6   0.020
 4TY  plan-3  N1   0.020
 4TY  plan-3  O1   0.020
 4TY  plan-3  O2   0.020

