# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:47:57 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)Oc1ccc(C[C@H](N)C(=O)CO)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
 TY0  TY0  (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-one  peptide  39  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TY0
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
 TY0  N    N  NH2   0  -0.766  -2.6844   1.8435  -0.8035
 TY0  O    O  O     0  -0.391  -5.0342   0.9387   0.5653
 TY0  O2   O  O2    0  -0.506   3.5337   0.4484  -0.4691
 TY0  O3   O  OH1   0  -0.658  -5.9233  -1.5656   0.3777
 TY0  C1   C  CH2   0  -0.534  -1.9636   0.2321   0.8969
 TY0  C2   C  CH1   0  -0.205  -2.8583   0.4902  -0.3322
 TY0  C    C  C     0   0.352  -4.2868   0.1353   0.0609
 TY0  C4   C  CH2   0  -0.254  -4.6911  -1.2878  -0.2130
 TY0  C5   C  CR6   0   0.139  -0.5017   0.2665   0.5610
 TY0  C6   C  CR6   0   0.369   2.2369   0.3003  -0.1209
 TY0  C7   C  CH3   0  -0.665   4.5628  -1.5806  -1.3727
 TY0  C8   C  CT    0   0.172   4.5609  -0.5440  -0.2513
 TY0  C9   C  CR16  0  -0.303   0.1652  -0.8919   0.1811
 TY0  C10  C  CR16  0  -0.286   0.2309   1.4502   0.5908
 TY0  C11  C  CR16  0  -0.349   1.5113  -0.8887  -0.1622
 TY0  C12  C  CR16  0  -0.339   1.5769   1.4684   0.2670
 TY0  C13  C  CH3   0  -0.651   5.8511   0.2663  -0.3190
 TY0  C14  C  CH3   0  -0.683   4.4338  -1.1973   1.1203
 TY0  H    H  HNH2  0   0.354  -3.2358   1.9963  -1.6387
 TY0  H1   H  HOH1  0   0.463  -6.1507  -2.4774   0.1743
 TY0  H3   H  HCH2  0   0.258  -2.1999   0.9808   1.6585
 TY0  H4   H  HCH2  0   0.259  -2.2127  -0.7402   1.3303
 TY0  H5   H  HCH1  0   0.263  -2.5409  -0.1954  -1.1265
 TY0  H6   H  HCH2  0   0.231  -3.8836  -1.9481   0.1376
 TY0  H7   H  HCH2  0   0.245  -4.7040  -1.3995  -1.3088
 TY0  H8   H  HCH3  0   0.237   4.5956  -1.0959  -2.3493
 TY0  H9   H  HCH3  0   0.235   5.4479  -2.2112  -1.2840
 TY0  H10  H  HCH3  0   0.238   3.6964  -2.2387  -1.3484
 TY0  H11  H  HCR6  0   0.245  -0.3745  -1.8319   0.1495
 TY0  H12  H  HCR6  0   0.241  -0.2502   2.3728   0.8899
 TY0  H13  H  HCR6  0   0.268   1.9666  -1.8216  -0.4592
 TY0  H14  H  HCR6  0   0.254   2.1319   2.3978   0.3086
 TY0  H15  H  HCH3  0   0.235   5.8945   1.0124   0.4758
 TY0  H16  H  HCH3  0   0.227   6.7147  -0.3903  -0.2133
 TY0  H17  H  HCH3  0   0.235   5.9406   0.7792  -1.2782
 TY0  H18  H  HCH3  0   0.244   3.5485  -1.8256   1.2127
 TY0  H19  H  HCH3  0   0.243   5.3004  -1.8358   1.2954
 TY0  H20  H  HCH3  0   0.240   4.4044  -0.4478   1.9129
 TY0  H2   H  HNH2  0   0.343  -3.0322   2.4963  -0.1111

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
 TY0  N    H    single    0.860  0.020  0.860
 TY0  O2   C6   single    1.351  0.020  1.351
 TY0  O3   C4   single    1.394  0.020  1.394
 TY0  O3   H1   single    0.850  0.020  0.980
 TY0  C1   C5   single    1.500  0.020  1.500
 TY0  C1   H3   single    0.970  0.020  1.090
 TY0  C1   H4   single    0.970  0.020  1.090
 TY0  C2   N    single    1.443  0.020  1.443
 TY0  C2   C1   single    1.542  0.020  1.542
 TY0  C2   H5   single    0.970  0.020  1.090
 TY0  C    O    double    1.231  0.020  1.231
 TY0  C    C2   single    1.524  0.020  1.524
 TY0  C4   C    single    1.505  0.020  1.505
 TY0  C4   H6   single    0.970  0.020  1.090
 TY0  C4   H7   single    0.970  0.020  1.090
 TY0  C5   C10  aromatic  1.392  0.020  1.392
 TY0  C6   C12  aromatic  1.397  0.020  1.397
 TY0  C7   H8   single    0.970  0.020  1.090
 TY0  C7   H9   single    0.970  0.020  1.090
 TY0  C7   H10  single    0.970  0.020  1.090
 TY0  C8   O2   single    1.445  0.020  1.445
 TY0  C8   C7   single    1.527  0.020  1.527
 TY0  C9   C5   aromatic  1.390  0.020  1.390
 TY0  C9   H11  single    0.930  0.020  1.080
 TY0  C10  H12  single    0.930  0.020  1.080
 TY0  C11  C6   aromatic  1.394  0.020  1.394
 TY0  C11  C9   aromatic  1.389  0.020  1.389
 TY0  C11  H13  single    0.930  0.020  1.080
 TY0  C12  C10  aromatic  1.385  0.020  1.385
 TY0  C12  H14  single    0.930  0.020  1.080
 TY0  C13  C8   single    1.525  0.020  1.525
 TY0  C13  H15  single    0.970  0.020  1.090
 TY0  C13  H16  single    0.970  0.020  1.090
 TY0  C13  H17  single    0.970  0.020  1.090
 TY0  C14  C8   single    1.525  0.020  1.525
 TY0  C14  H18  single    0.970  0.020  1.090
 TY0  C14  H19  single    0.970  0.020  1.090
 TY0  C14  H20  single    0.970  0.020  1.090
 TY0  N    H2   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
 TY0  H2   N    H    106.24  3.000
 TY0  H2   N    C2   109.85  3.000
 TY0  H    N    C2   110.20  3.000
 TY0  C8   O2   C6   124.64  3.000
 TY0  H1   O3   C4   107.96  3.000
 TY0  H4   C1   H3   106.48  3.000
 TY0  H4   C1   C5   109.34  3.000
 TY0  H3   C1   C5   110.53  3.000
 TY0  H4   C1   C2   109.43  3.000
 TY0  H3   C1   C2   108.36  3.000
 TY0  C5   C1   C2   112.52  3.000
 TY0  H5   C2   C    108.22  3.000
 TY0  C    C2   C1   107.42  3.000
 TY0  H5   C2   C1   107.75  3.000
 TY0  C    C2   N    114.55  3.000
 TY0  H5   C2   N    108.36  3.000
 TY0  C1   C2   N    110.32  3.000
 TY0  C4   C    C2   115.17  3.000
 TY0  C4   C    O    122.61  3.000
 TY0  C2   C    O    122.21  3.000
 TY0  H7   C4   H6   105.35  3.000
 TY0  H7   C4   C    106.27  3.000
 TY0  H6   C4   C    108.20  3.000
 TY0  H7   C4   O3   113.01  3.000
 TY0  H6   C4   O3   113.19  3.000
 TY0  C    C4   O3   110.41  3.000
 TY0  C10  C5   C9   117.52  3.000
 TY0  C9   C5   C1   120.64  3.000
 TY0  C10  C5   C1   121.83  3.000
 TY0  C12  C6   C11  118.41  3.000
 TY0  C11  C6   O2   125.86  3.000
 TY0  C12  C6   O2   115.70  3.000
 TY0  H10  C7   H9   107.14  3.000
 TY0  H10  C7   H8   108.22  3.000
 TY0  H9   C7   H8   107.78  3.000
 TY0  H10  C7   C8   113.15  3.000
 TY0  H9   C7   C8   109.51  3.000
 TY0  H8   C7   C8   110.85  3.000
 TY0  C14  C8   C13  109.76  3.000
 TY0  C14  C8   C7   111.71  3.000
 TY0  C13  C8   C7   109.09  3.000
 TY0  C14  C8   O2   111.76  3.000
 TY0  C13  C8   O2   103.29  3.000
 TY0  C7   C8   O2   110.88  3.000
 TY0  H11  C9   C11  118.49  3.000
 TY0  C11  C9   C5   122.05  3.000
 TY0  H11  C9   C5   119.46  3.000
 TY0  H12  C10  C12  119.04  3.000
 TY0  C12  C10  C5   121.18  3.000
 TY0  H12  C10  C5   119.77  3.000
 TY0  H13  C11  C9   118.33  3.000
 TY0  H13  C11  C6   121.72  3.000
 TY0  C9   C11  C6   119.95  3.000
 TY0  H14  C12  C10  120.03  3.000
 TY0  H14  C12  C6   119.08  3.000
 TY0  C10  C12  C6   120.89  3.000
 TY0  H17  C13  H16  107.66  3.000
 TY0  H17  C13  H15  108.40  3.000
 TY0  H16  C13  H15  108.05  3.000
 TY0  H17  C13  C8   110.98  3.000
 TY0  H16  C13  C8   110.24  3.000
 TY0  H15  C13  C8   111.39  3.000
 TY0  H20  C14  H19  107.88  3.000
 TY0  H20  C14  H18  108.21  3.000
 TY0  H19  C14  H18  107.12  3.000
 TY0  H20  C14  C8   111.19  3.000
 TY0  H19  C14  C8   109.22  3.000
 TY0  H18  C14  C8   113.02  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
 TY0  CONST_01  C6   C12  C10  C5     0.00   0.0  0
 TY0  CONST_02  C6   C11  C9   C5     0.00   0.0  0
 TY0  CONST_03  C12  C10  C5   C9     0.00   0.0  0
 TY0  CONST_04  C12  C6   C11  C9     0.00   0.0  0
 TY0  CONST_05  C11  C9   C5   C10    0.00   0.0  0
 TY0  CONST_06  C11  C6   C12  C10    0.00   0.0  0
 TY0  CONST_07  C10  C12  C6   O2   180.00   0.0  0
 TY0  CONST_08  C9   C11  C6   O2   180.00   0.0  0
 TY0  CONST_09  C12  C10  C5   C1   180.00   0.0  0
 TY0  CONST_10  C11  C9   C5   C1   180.00   0.0  0
 TY0  CONST_11  H14  C12  C10  C5   180.00   0.0  0
 TY0  CONST_12  H13  C11  C9   C5   180.00   0.0  0
 TY0  CONST_13  H12  C10  C12  C6   180.00   0.0  0
 TY0  CONST_14  H11  C9   C11  C6   180.00   0.0  0
 TY0  Var_01    C10  C5   C1   C2    88.40  30.0  2
 TY0  Var_02    C12  C6   O2   C8   147.05  30.0  2
 TY0  Var_03    C7   C8   O2   C6    83.54  30.0  3
 TY0  Var_04    O3   C4   C    O     -9.22  30.0  2
 TY0  Var_05    H8   C7   C8   O2    51.32  30.0  3
 TY0  Var_06    H15  C13  C8   O2    62.71  30.0  3
 TY0  Var_07    H18  C14  C8   O2    68.46  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
 TY0  chir_01  C2  N  C1  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
 TY0  plan-1  O2   0.020
 TY0  plan-1  C1   0.020
 TY0  plan-1  C5   0.020
 TY0  plan-1  C6   0.020
 TY0  plan-1  C9   0.020
 TY0  plan-1  C10  0.020
 TY0  plan-1  C11  0.020
 TY0  plan-1  C12  0.020
 TY0  plan-1  H11  0.020
 TY0  plan-1  H12  0.020
 TY0  plan-1  H13  0.020
 TY0  plan-1  H14  0.020
 TY0  plan-2  O    0.020
 TY0  plan-2  C2   0.020
 TY0  plan-2  C    0.020
 TY0  plan-2  C4   0.020

