# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:03:33 2021
#   Inital geometry file: a 95 line input string
#   Ligand name: Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr
#
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
 T9J  T9J  Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide  ligand  35  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T9J
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
 T9J  N1   N   NH1   0  -0.628   8.0202   2.5001  22.5012
 T9J  C4   C   CH2   0  -0.530   6.4941   0.5494  22.4244
 T9J  C5   C   CR6   0   0.112   6.2486   0.6318  20.9460
 T9J  C6   C   CR16  0  -0.295   5.6938   1.7733  20.3701
 T9J  C7   C   CR16  0  -0.324   5.5009   1.8770  19.0020
 T9J  C8   C   CR6   0   0.339   5.8647   0.8232  18.1671
 T9J  C10  C   CR16  0  -0.284   6.5980  -0.4136  20.0961
 T9J  C13  C   CSP   0   0.281  11.4800  -1.5388  22.5349
 T9J  C1   C   CH3   0  -0.776   7.7074   4.8829  22.6798
 T9J  C11  C   C     0   0.566   8.9956   0.3327  22.1665
 T9J  C12  C   CH2   0  -0.467  10.1314  -1.8182  22.0414
 T9J  C14  C   CSP   0  -0.231  12.5877  -1.3201  22.9460
 T9J  C2   C   C     0   0.524   7.4973   3.4969  23.2349
 T9J  C3   C   CH1   0  -0.194   7.8721   1.1117  22.8403
 T9J  C9   C   CR16  0  -0.372   6.4128  -0.3286  18.7241
 T9J  N2   N   NH1   0  -0.631   9.1324  -0.9338  22.5920
 T9J  O1   O   O     0  -0.504   6.8819   3.3009  24.2750
 T9J  O2   O   OH1   0  -0.634   5.6571   0.9658  16.8415
 T9J  O3   O   O     0  -0.468   9.6862   0.8120  21.2839
 T9J  BR1  BR  BR    0   0.003  14.2246  -0.9854  23.5575
 T9J  H4   H   HNH1  0   0.401   8.5087   2.7139  21.6455
 T9J  H7   H   HCH2  0   0.261   6.4141  -0.4840  22.7686
 T9J  H6   H   HCH2  0   0.270   5.7353   1.1111  22.9710
 T9J  H8   H   HCR6  0   0.245   5.3886   2.5999  21.0006
 T9J  H9   H   HCR6  0   0.260   5.0644   2.7730  18.5786
 T9J  H11  H   HCR6  0   0.252   7.0195  -1.3237  20.5067
 T9J  H2   H   HCH3  0   0.267   6.7459   5.2938  22.3697
 T9J  H1   H   HCH3  0   0.266   8.1011   5.5329  23.4602
 T9J  H3   H   HCH3  0   0.250   8.3815   4.9124  21.8259
 T9J  H14  H   HCH2  0   0.303   9.8550  -2.8402  22.2995
 T9J  H15  H   HCH2  0   0.288  10.1230  -1.7550  20.9520
 T9J  H5   H   HCH1  0   0.294   7.9685   0.9966  23.9236
 T9J  H10  H   HCR6  0   0.268   6.6914  -1.1642  18.0915
 T9J  H13  H   HNH1  0   0.416   8.6176  -1.2518  23.3977
 T9J  H12  H   HOH1  0   0.473   5.9525   0.1791  16.3702

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
 T9J  C1   C2   single    1.508  0.020  1.508
 T9J  C2   O1   double    1.224  0.020  1.224
 T9J  C2   N1   single    1.344  0.020  1.344
 T9J  N1   C3   single    1.437  0.020  1.437
 T9J  C3   C4   single    1.545  0.020  1.545
 T9J  C4   C5   single    1.501  0.020  1.501
 T9J  C5   C6   aromatic  1.394  0.020  1.394
 T9J  C6   C7   aromatic  1.386  0.020  1.386
 T9J  C7   C8   aromatic  1.393  0.020  1.393
 T9J  C8   C9   aromatic  1.392  0.020  1.392
 T9J  C9   C10  aromatic  1.387  0.020  1.387
 T9J  C8   O2   single    1.349  0.020  1.349
 T9J  C3   C11  single    1.524  0.020  1.524
 T9J  C11  O3   double    1.219  0.020  1.219
 T9J  C11  N2   single    1.343  0.020  1.343
 T9J  N2   C12  single    1.443  0.020  1.443
 T9J  C12  C13  single    1.463  0.020  1.463
 T9J  C13  C14  triple    1.202  0.020  1.202
 T9J  C5   C10  aromatic  1.392  0.020  1.392
 T9J  N1   H4   single    0.860  0.020  1.020
 T9J  C4   H7   single    0.970  0.020  1.090
 T9J  C4   H6   single    0.970  0.020  1.090
 T9J  C6   H8   single    0.930  0.020  1.080
 T9J  C7   H9   single    0.930  0.020  1.080
 T9J  C10  H11  single    0.930  0.020  1.080
 T9J  C1   H2   single    0.970  0.020  1.090
 T9J  C1   H1   single    0.970  0.020  1.090
 T9J  C1   H3   single    0.970  0.020  1.090
 T9J  C12  H14  single    0.970  0.020  1.090
 T9J  C12  H15  single    0.970  0.020  1.090
 T9J  C3   H5   single    0.970  0.020  1.090
 T9J  C9   H10  single    0.930  0.020  1.080
 T9J  N2   H13  single    0.860  0.020  1.020
 T9J  O2   H12  single    0.850  0.020  0.980
 T9J  C14  BR1  single    1.779  0.020  1.779

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
 T9J  H4   N1   C3   117.08  3.000
 T9J  H4   N1   C2   119.65  3.000
 T9J  C3   N1   C2   123.22  3.000
 T9J  H6   C4   H7   106.16  3.000
 T9J  H6   C4   C3   107.34  3.000
 T9J  H7   C4   C3   108.96  3.000
 T9J  H6   C4   C5   110.58  3.000
 T9J  H7   C4   C5   110.51  3.000
 T9J  C3   C4   C5   113.01  3.000
 T9J  C10  C5   C6   117.56  3.000
 T9J  C10  C5   C4   121.28  3.000
 T9J  C6   C5   C4   121.14  3.000
 T9J  H8   C6   C7   118.58  3.000
 T9J  H8   C6   C5   119.77  3.000
 T9J  C7   C6   C5   121.65  3.000
 T9J  H9   C7   C8   119.80  3.000
 T9J  H9   C7   C6   120.27  3.000
 T9J  C8   C7   C6   119.93  3.000
 T9J  O2   C8   C9   122.76  3.000
 T9J  O2   C8   C7   117.95  3.000
 T9J  C9   C8   C7   119.28  3.000
 T9J  H11  C10  C9   118.56  3.000
 T9J  H11  C10  C5   119.80  3.000
 T9J  C9   C10  C5   121.63  3.000
 T9J  C14  C13  C12  180.00  3.000
 T9J  H3   C1   H1   108.79  3.000
 T9J  H3   C1   H2   108.22  3.000
 T9J  H1   C1   H2   107.31  3.000
 T9J  H3   C1   C2   113.59  3.000
 T9J  H1   C1   C2   109.58  3.000
 T9J  H2   C1   C2   109.16  3.000
 T9J  O3   C11  N2   122.85  3.000
 T9J  N2   C11  C3   114.64  3.000
 T9J  O3   C11  C3   122.47  3.000
 T9J  H15  C12  H14  106.78  3.000
 T9J  H15  C12  N2   109.88  3.000
 T9J  H14  C12  N2   107.98  3.000
 T9J  H15  C12  C13  109.44  3.000
 T9J  H14  C12  C13  109.45  3.000
 T9J  N2   C12  C13  113.10  3.000
 T9J  BR1  C14  C13  180.00  3.000
 T9J  O1   C2   C1   122.01  3.000
 T9J  O1   C2   N1   122.73  3.000
 T9J  C1   C2   N1   115.26  3.000
 T9J  H5   C3   C11  108.61  3.000
 T9J  H5   C3   C4   107.87  3.000
 T9J  C11  C3   C4   110.63  3.000
 T9J  H5   C3   N1   109.05  3.000
 T9J  C11  C3   N1   108.27  3.000
 T9J  C4   C3   N1   112.34  3.000
 T9J  H10  C9   C10  119.70  3.000
 T9J  H10  C9   C8   120.36  3.000
 T9J  C10  C9   C8   119.94  3.000
 T9J  H13  N2   C12  117.73  3.000
 T9J  H13  N2   C11  119.93  3.000
 T9J  C12  N2   C11  121.83  3.000
 T9J  H12  O2   C8   110.32  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
 T9J  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 T9J  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 T9J  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 T9J  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 T9J  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 T9J  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 T9J  CONST_07  C7   C6   C5   C4   180.00   0.0  0
 T9J  CONST_08  C9   C10  C5   C4   180.00   0.0  0
 T9J  CONST_09  O2   C8   C7   C6   180.00   0.0  0
 T9J  CONST_10  O2   C8   C9   C10  180.00   0.0  0
 T9J  CONST_11  H9   C7   C6   C5   180.00   0.0  0
 T9J  CONST_12  H10  C9   C10  C5   180.00   0.0  0
 T9J  CONST_13  H11  C10  C5   C6   180.00   0.0  0
 T9J  CONST_14  H8   C6   C7   C8   180.00   0.0  0
 T9J  CONST_15  C3   N1   C2   C1   180.00   0.0  0
 T9J  CONST_16  C3   C11  N2   C12  180.00   0.0  0
 T9J  CONST_17  O3   C11  N2   C12    0.00   0.0  0
 T9J  CONST_18  O1   C2   N1   C3     0.00   0.0  0
 T9J  CONST_19  H4   N1   C2   C1     0.00   0.0  0
 T9J  CONST_20  H13  N2   C11  C3     0.00   0.0  0
 T9J  Var_01    C3   C4   C5   C6   -87.52  30.0  3
 T9J  Var_02    C11  N2   C12  C13   76.22  30.0  1
 T9J  Var_03    N2   C12  C13  C14  113.87  30.0  2
 T9J  Var_04    H2   C1   C2   N1   112.52  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
 T9J  chir_01  C3  N1  C4  C11  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
 T9J  plan-1  C4   0.020
 T9J  plan-1  C5   0.020
 T9J  plan-1  C6   0.020
 T9J  plan-1  C7   0.020
 T9J  plan-1  C8   0.020
 T9J  plan-1  C10  0.020
 T9J  plan-1  C9   0.020
 T9J  plan-1  O2   0.020
 T9J  plan-1  H8   0.020
 T9J  plan-1  H9   0.020
 T9J  plan-1  H11  0.020
 T9J  plan-1  H10  0.020
 T9J  plan-2  C11  0.020
 T9J  plan-2  C12  0.020
 T9J  plan-2  C3   0.020
 T9J  plan-2  N2   0.020
 T9J  plan-2  O3   0.020
 T9J  plan-2  H13  0.020
 T9J  plan-3  N1   0.020
 T9J  plan-3  C1   0.020
 T9J  plan-3  C2   0.020
 T9J  plan-3  C3   0.020
 T9J  plan-3  O1   0.020
 T9J  plan-3  H4   0.020

