# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 19:25:36 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(C[C@H](N)C=O)ccc1O
#
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
 QCN  QCN  (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal  ligand  35  16  .  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_QCN
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
 QCN  C1   C  CT    0  -0.194  -25.1184  16.0616  -12.7228
 QCN  C2   C  CH3   0  -0.634  -23.9136  16.5857  -13.5232
 QCN  C3   C  CH3   0  -0.638  -25.1118  16.6082  -11.2836
 QCN  C4   C  CH3   0  -0.668  -24.9231  14.5468  -12.5969
 QCN  N    N  NH2   0  -0.776  -29.8409  13.6305  -12.7612
 QCN  CA   C  CH1   0  -0.199  -30.4248  14.1369  -13.9929
 QCN  CB   C  CH2   0  -0.521  -29.3517  14.4972  -15.0183
 QCN  CG   C  CR6   0   0.168  -28.4762  15.6311  -14.5646
 QCN  CD1  C  CR16  0  -0.321  -28.8526  16.9510  -14.7767
 QCN  CE1  C  CR16  0  -0.316  -28.0496  17.9847  -14.3322
 QCN  CZ   C  CR6   0   0.259  -26.8523  17.7308  -13.6671
 QCN  OH   O  OH1   0  -0.629  -26.1704  18.8432  -13.2980
 QCN  CE2  C  CR6   0   0.103  -26.4310  16.4083  -13.4367
 QCN  CD2  C  CR16  0  -0.390  -27.2768  15.3992  -13.9019
 QCN  C    C  C1    0   0.161  -31.4399  13.1513  -14.5314
 QCN  O    O  O     0  -0.374  -31.4649  12.7027  -15.6493
 QCN  H1   H  HCH3  0   0.233  -22.9845  16.3147  -13.0185
 QCN  H2   H  HCH3  0   0.235  -23.8960  16.1386  -14.5180
 QCN  H3   H  HCH3  0   0.219  -23.8946  17.6671  -13.6591
 QCN  H4   H  HCH3  0   0.237  -25.9501  16.1984  -10.7185
 QCN  H5   H  HCH3  0   0.236  -24.1915  16.3108  -10.7789
 QCN  H6   H  HCH3  0   0.218  -25.1730  17.6937  -11.1979
 QCN  H7   H  HCH3  0   0.234  -25.7143  14.0768  -12.0108
 QCN  H8   H  HCH3  0   0.234  -24.8753  14.0513  -13.5677
 QCN  H9   H  HCH3  0   0.242  -23.9783  14.3499  -12.0882
 QCN  H11  H  HNH2  0   0.349  -29.4277  12.7176  -12.9105
 QCN  H13  H  HCH1  0   0.272  -30.9883  15.0425  -13.7337
 QCN  H14  H  HCH2  0   0.251  -29.8390  14.7666  -15.9576
 QCN  H15  H  HCH2  0   0.245  -28.7448  13.6114  -15.2269
 QCN  H16  H  HCR6  0   0.241  -29.7770  17.1797  -15.2951
 QCN  H17  H  HCR6  0   0.251  -28.3411  19.0142  -14.5022
 QCN  H18  H  HOH1  0   0.470  -25.3761  18.6328  -12.8023
 QCN  H19  H  HCR6  0   0.245  -26.9920  14.3680  -13.7488
 QCN  H20  H  H     0   0.199  -32.1827  12.8295  -13.7746
 QCN  H10  H  HNH2  0   0.359  -30.5444  13.5239  -12.0413

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
 QCN  O    C    double    1.205  0.020  1.205
 QCN  CB   CG   single    1.503  0.020  1.503
 QCN  CB   CA   single    1.527  0.020  1.527
 QCN  C    CA   single    1.514  0.020  1.514
 QCN  CD1  CG   aromatic  1.389  0.020  1.389
 QCN  CD1  CE1  aromatic  1.382  0.020  1.382
 QCN  CG   CD2  aromatic  1.390  0.020  1.390
 QCN  CE1  CZ   aromatic  1.393  0.020  1.393
 QCN  CA   N    single    1.454  0.020  1.454
 QCN  CD2  CE2  aromatic  1.396  0.020  1.396
 QCN  C2   C1   single    1.538  0.020  1.538
 QCN  CZ   CE2  aromatic  1.407  0.020  1.407
 QCN  CZ   OH   single    1.356  0.020  1.356
 QCN  CE2  C1   single    1.534  0.020  1.534
 QCN  C1   C4   single    1.532  0.020  1.532
 QCN  C1   C3   single    1.540  0.020  1.540
 QCN  C2   H1   single    0.970  0.020  1.090
 QCN  C2   H2   single    0.970  0.020  1.090
 QCN  C2   H3   single    0.970  0.020  1.090
 QCN  C3   H4   single    0.970  0.020  1.090
 QCN  C3   H5   single    0.970  0.020  1.090
 QCN  C3   H6   single    0.970  0.020  1.090
 QCN  C4   H7   single    0.970  0.020  1.090
 QCN  C4   H8   single    0.970  0.020  1.090
 QCN  C4   H9   single    0.970  0.020  1.090
 QCN  N    H10  single    0.890  0.020  1.040
 QCN  N    H11  single    0.890  0.020  1.040
 QCN  CA   H13  single    0.970  0.020  1.090
 QCN  CB   H14  single    0.970  0.020  1.090
 QCN  CB   H15  single    0.970  0.020  1.090
 QCN  CD1  H16  single    0.930  0.020  1.080
 QCN  CE1  H17  single    0.930  0.020  1.080
 QCN  OH   H18  single    0.850  0.020  0.980
 QCN  CD2  H19  single    0.930  0.020  1.080
 QCN  C    H20  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
 QCN  CE2  C1   C4   111.76  3.000
 QCN  C4   C1   C3   105.88  3.000
 QCN  CE2  C1   C3   111.01  3.000
 QCN  C3   C1   C2   111.23  3.000
 QCN  C4   C1   C2   106.24  3.000
 QCN  CE2  C1   C2   110.55  3.000
 QCN  H3   C2   H2   107.02  3.000
 QCN  H3   C2   H1   106.80  3.000
 QCN  H2   C2   H1   107.83  3.000
 QCN  H3   C2   C1   114.61  3.000
 QCN  H2   C2   C1   110.33  3.000
 QCN  H1   C2   C1   109.97  3.000
 QCN  H6   C3   H5   106.40  3.000
 QCN  H6   C3   H4   106.87  3.000
 QCN  H5   C3   H4   107.83  3.000
 QCN  H6   C3   C1   115.25  3.000
 QCN  H5   C3   C1   109.83  3.000
 QCN  H4   C3   C1   110.34  3.000
 QCN  H9   C4   H8   107.15  3.000
 QCN  H9   C4   H7   107.45  3.000
 QCN  H8   C4   H7   108.30  3.000
 QCN  H9   C4   C1   109.09  3.000
 QCN  H8   C4   C1   112.42  3.000
 QCN  H7   C4   C1   112.19  3.000
 QCN  H11  N    H10  107.06  3.000
 QCN  H11  N    CA   110.65  3.000
 QCN  H10  N    CA   111.10  3.000
 QCN  H13  CA   C    106.08  3.000
 QCN  H13  CA   CB   108.94  3.000
 QCN  C    CA   CB   112.70  3.000
 QCN  H13  CA   N    107.06  3.000
 QCN  C    CA   N    110.11  3.000
 QCN  CB   CA   N    111.64  3.000
 QCN  H15  CB   H14  106.47  3.000
 QCN  H15  CB   CG   110.20  3.000
 QCN  H14  CB   CG   109.49  3.000
 QCN  H15  CB   CA   109.07  3.000
 QCN  H14  CB   CA   108.79  3.000
 QCN  CG   CB   CA   112.62  3.000
 QCN  CD2  CG   CD1  117.73  3.000
 QCN  CD2  CG   CB   121.39  3.000
 QCN  CD1  CG   CB   120.87  3.000
 QCN  H16  CD1  CE1  119.43  3.000
 QCN  H16  CD1  CG   120.30  3.000
 QCN  CE1  CD1  CG   120.28  3.000
 QCN  H17  CE1  CZ   118.65  3.000
 QCN  H17  CE1  CD1  120.25  3.000
 QCN  CZ   CE1  CD1  121.10  3.000
 QCN  CE2  CZ   OH   125.16  3.000
 QCN  OH   CZ   CE1  114.37  3.000
 QCN  CE2  CZ   CE1  120.46  3.000
 QCN  H18  OH   CZ   112.15  3.000
 QCN  CD2  CE2  CZ   116.31  3.000
 QCN  CZ   CE2  C1   123.02  3.000
 QCN  CD2  CE2  C1   120.66  3.000
 QCN  H19  CD2  CE2  118.87  3.000
 QCN  H19  CD2  CG   117.01  3.000
 QCN  CE2  CD2  CG   124.13  3.000
 QCN  H20  C    O    120.78  3.000
 QCN  H20  C    CA   113.30  3.000
 QCN  O    C    CA   125.89  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
 QCN  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 QCN  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 QCN  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 QCN  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 QCN  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 QCN  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 QCN  CONST_07  CG   CD2  CE2  C1    180.00   0.0  0
 QCN  CONST_08  CE1  CZ   CE2  C1    180.00   0.0  0
 QCN  CONST_09  CE1  CD1  CG   CB    180.00   0.0  0
 QCN  CONST_10  CE2  CD2  CG   CB    180.00   0.0  0
 QCN  CONST_11  OH   CZ   CE1  CD1   180.00   0.0  0
 QCN  CONST_12  CD2  CE2  CZ   OH    180.00   0.0  0
 QCN  CONST_13  H17  CE1  CD1  CG    180.00   0.0  0
 QCN  CONST_14  H19  CD2  CG   CD1   180.00   0.0  0
 QCN  CONST_15  H16  CD1  CE1  CZ    180.00   0.0  0
 QCN  Var_01    CD2  CE2  C1   C2    117.20  30.0  3
 QCN  Var_02    CD1  CG   CB   CA    -85.58  30.0  2
 QCN  Var_03    H1   C2   C1   CE2  -178.75  30.0  3
 QCN  Var_04    H7   C4   C1   CE2   -61.29  30.0  3
 QCN  Var_05    H4   C3   C1   CE2    58.59  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
 QCN  chir_01  CA  CB  C  N  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
 QCN  plan-1  C1   0.020
 QCN  plan-1  CB   0.020
 QCN  plan-1  CG   0.020
 QCN  plan-1  CD1  0.020
 QCN  plan-1  CE1  0.020
 QCN  plan-1  CZ   0.020
 QCN  plan-1  OH   0.020
 QCN  plan-1  CE2  0.020
 QCN  plan-1  CD2  0.020
 QCN  plan-1  H16  0.020
 QCN  plan-1  H17  0.020
 QCN  plan-1  H19  0.020
 QCN  plan-2  CA   0.020
 QCN  plan-2  C    0.020
 QCN  plan-2  O    0.020
 QCN  plan-2  H20  0.020

