# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:51:42 2021
#   Inital geometry file: a 78 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(C[C@H](N)C=O)c(C)c1
#
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
 O6H  O6H  (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal  L-peptide  31  14  .  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_O6H
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
 O6H  N     N  NH2   0  -0.801  -2.3634  -3.1010  1.5763
 O6H  CA    C  CH1   0  -0.178  -3.2167  -3.9335  2.3986
 O6H  C     C  C1    0   0.184  -4.5069  -4.1721  1.6563
 O6H  O     O  O     0  -0.375  -5.1506  -5.1892  1.7047
 O6H  CG    C  CR6   0   0.019  -2.4249  -2.7472  4.5167
 O6H  CB    C  CH2   0  -0.555  -3.6093  -3.2064  3.7050
 O6H  CD1   C  CR6   0   0.095  -1.7272  -3.6549  5.3288
 O6H  CF1   C  CH3   0  -0.752  -2.1389  -5.0965  5.4403
 O6H  CD2   C  CR6   0   0.091  -2.0065  -1.4092  4.4676
 O6H  CF2   C  CH3   0  -0.754  -2.7353  -0.3818  3.6441
 O6H  CE1   C  CR16  0  -0.372  -0.6312  -3.2151  6.0638
 O6H  CE2   C  CR16  0  -0.374  -0.9008  -1.0091  5.2143
 O6H  CZ    C  CR6   0   0.124  -0.1980  -1.8952  6.0198
 O6H  CH    C  CH3   0  -0.724   0.9669  -1.4373  6.8488
 O6H  H1    H  HNH2  0   0.362  -1.5486  -2.8162  2.1057
 O6H  H2    H  HNH2  0   0.359  -2.0099  -3.6376  0.7940
 O6H  HA    H  HCH1  0   0.244  -2.7823  -4.9080  2.6525
 O6H  H3    H  H     0   0.187  -4.8457  -3.2965  1.0699
 O6H  HB1   H  HCH2  0   0.267  -4.2457  -2.3563  3.4513
 O6H  HB2   H  HCH2  0   0.266  -4.2315  -3.8868  4.2911
 O6H  HF11  H  HCH3  0   0.248  -1.9452  -5.6508  4.5205
 O6H  HF12  H  HCH3  0   0.254  -1.5901  -5.5951  6.2376
 O6H  HF13  H  HCH3  0   0.244  -3.2032  -5.2038  5.6551
 O6H  HF23  H  HCH3  0   0.245  -3.7464  -0.2114  4.0207
 O6H  HF22  H  HCH3  0   0.249  -2.2144   0.5745  3.6670
 O6H  HF21  H  HCH3  0   0.245  -2.8308  -0.6877  2.6025
 O6H  HE1   H  HCR6  0   0.236  -0.1053  -3.9245  6.6942
 O6H  HE2   H  HCR6  0   0.235  -0.5851   0.0275  5.1656
 O6H  HH2   H  HCH3  0   0.246   0.6521  -1.2035  7.8681
 O6H  HH3   H  HCH3  0   0.242   1.7371  -2.2054  6.9194
 O6H  HH1   H  HCH3  0   0.241   1.4250  -0.5379  6.4379

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
 O6H  N    CA    single    1.458  0.019  1.458
 O6H  C    O     double    1.231  0.020  1.231
 O6H  C    CA    single    1.525  0.021  1.525
 O6H  CA   CB    single    1.530  0.020  1.530
 O6H  CF2  CD2   single    1.505  0.020  1.505
 O6H  CB   CG    single    1.507  0.020  1.507
 O6H  CD2  CG    aromatic  1.403  0.020  1.403
 O6H  CD2  CE2   aromatic  1.393  0.020  1.393
 O6H  CG   CD1   aromatic  1.404  0.020  1.404
 O6H  CE2  CZ    aromatic  1.388  0.020  1.388
 O6H  CD1  CF1   single    1.503  0.020  1.503
 O6H  CD1  CE1   aromatic  1.391  0.020  1.391
 O6H  CZ   CE1   aromatic  1.390  0.020  1.390
 O6H  CZ   CH    single    1.501  0.020  1.501
 O6H  N    H1    single    0.890  0.020  1.040
 O6H  N    H2    single    0.890  0.020  1.040
 O6H  CA   HA    single    0.970  0.020  0.970
 O6H  C    H3    single    0.930  0.020  1.080
 O6H  CB   HB1   single    0.970  0.020  1.090
 O6H  CB   HB2   single    0.970  0.020  1.090
 O6H  CF1  HF11  single    0.970  0.020  1.090
 O6H  CF1  HF12  single    0.970  0.020  1.090
 O6H  CF1  HF13  single    0.970  0.020  1.090
 O6H  CF2  HF23  single    0.970  0.020  1.090
 O6H  CF2  HF22  single    0.970  0.020  1.090
 O6H  CF2  HF21  single    0.970  0.020  1.090
 O6H  CE1  HE1   single    0.930  0.020  1.080
 O6H  CE2  HE2   single    0.930  0.020  1.080
 O6H  CH   HH2   single    0.970  0.020  1.090
 O6H  CH   HH3   single    0.970  0.020  1.090
 O6H  CH   HH1   single    0.970  0.020  1.090

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
 O6H  H2    N    H1    105.79  3.000
 O6H  H2    N    CA    109.87  3.000
 O6H  H1    N    CA    109.81  3.000
 O6H  HA    CA   CB    109.00  3.000
 O6H  HA    CA   C     109.00  3.000
 O6H  CB    CA   C     110.10  1.900
 O6H  HA    CA   N     110.00  3.000
 O6H  CB    CA   N     110.50  1.700
 O6H  C     CA   N     111.00  2.800
 O6H  H3    C    O     121.70  3.000
 O6H  H3    C    CA    113.43  3.000
 O6H  O     C    CA    120.80  1.700
 O6H  CD2   CG   CD1   119.26  3.000
 O6H  CD1   CG   CB    120.34  3.000
 O6H  CD2   CG   CB    120.40  3.000
 O6H  HB2   CB   HB1   106.11  3.000
 O6H  HB2   CB   CG    110.38  3.000
 O6H  HB1   CB   CG    110.24  3.000
 O6H  HB2   CB   CA    107.77  3.000
 O6H  HB1   CB   CA    108.53  3.000
 O6H  CG    CB   CA    113.50  3.000
 O6H  CE1   CD1  CF1   118.67  3.000
 O6H  CE1   CD1  CG    119.53  3.000
 O6H  CF1   CD1  CG    121.80  3.000
 O6H  HF13  CF1  HF12  107.60  3.000
 O6H  HF13  CF1  HF11  106.81  3.000
 O6H  HF12  CF1  HF11  107.16  3.000
 O6H  HF13  CF1  CD1   112.09  3.000
 O6H  HF12  CF1  CD1   110.82  3.000
 O6H  HF11  CF1  CD1   112.08  3.000
 O6H  CE2   CD2  CF2   118.79  3.000
 O6H  CE2   CD2  CG    119.47  3.000
 O6H  CF2   CD2  CG    121.73  3.000
 O6H  HF21  CF2  HF22  107.97  3.000
 O6H  HF21  CF2  HF23  106.99  3.000
 O6H  HF22  CF2  HF23  107.37  3.000
 O6H  HF21  CF2  CD2   111.95  3.000
 O6H  HF22  CF2  CD2   110.87  3.000
 O6H  HF23  CF2  CD2   111.47  3.000
 O6H  HE1   CE1  CZ    119.22  3.000
 O6H  HE1   CE1  CD1   118.83  3.000
 O6H  CZ    CE1  CD1   121.95  3.000
 O6H  HE2   CE2  CZ    119.25  3.000
 O6H  HE2   CE2  CD2   118.78  3.000
 O6H  CZ    CE2  CD2   121.97  3.000
 O6H  CH    CZ   CE2   121.23  3.000
 O6H  CH    CZ   CE1   120.93  3.000
 O6H  CE2   CZ   CE1   117.82  3.000
 O6H  HH1   CH   HH3   107.99  3.000
 O6H  HH1   CH   HH2   107.24  3.000
 O6H  HH3   CH   HH2   107.10  3.000
 O6H  HH1   CH   CZ    111.69  3.000
 O6H  HH3   CH   CZ    111.66  3.000
 O6H  HH2   CH   CZ    110.92  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
 O6H  CONST_01  CZ    CE2  CD2  CG     0.00   0.0  0
 O6H  CONST_02  CZ    CE1  CD1  CG     0.00   0.0  0
 O6H  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 O6H  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 O6H  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 O6H  CONST_06  CE1   CZ   CE2  CD2    0.00   0.0  0
 O6H  CONST_07  CE2   CD2  CG   CB   180.00   0.0  0
 O6H  CONST_08  CE1   CD1  CG   CB   180.00   0.0  0
 O6H  CONST_09  CF2   CD2  CG   CD1  180.00   0.0  0
 O6H  CONST_10  CH    CZ   CE1  CD1  180.00   0.0  0
 O6H  CONST_11  CD2   CG   CD1  CF1  180.00   0.0  0
 O6H  CONST_12  CZ    CE1  CD1  CF1  180.00   0.0  0
 O6H  CONST_13  CH    CZ   CE2  CD2  180.00   0.0  0
 O6H  CONST_14  CZ    CE2  CD2  CF2  180.00   0.0  0
 O6H  CONST_15  HE2   CE2  CD2  CG   180.00   0.0  0
 O6H  CONST_16  HE1   CE1  CD1  CG   180.00   0.0  0
 O6H  Var_01    CD2   CG   CB   CA   100.31  30.0  2
 O6H  Var_02    HF23  CF2  CD2  CG    65.21  30.0  2
 O6H  Var_03    HF11  CF1  CD1  CG    70.03  30.0  2
 O6H  Var_04    HH2   CH   CZ   CE1  -82.86  30.0  2

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
 O6H  chir_01  CA  N  C  CB  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
 O6H  plan-1  CG   0.020
 O6H  plan-1  CB   0.020
 O6H  plan-1  CD1  0.020
 O6H  plan-1  CF1  0.020
 O6H  plan-1  CD2  0.020
 O6H  plan-1  CF2  0.020
 O6H  plan-1  CE1  0.020
 O6H  plan-1  CE2  0.020
 O6H  plan-1  CZ   0.020
 O6H  plan-1  CH   0.020
 O6H  plan-1  HE1  0.020
 O6H  plan-1  HE2  0.020
 O6H  plan-2  CA   0.020
 O6H  plan-2  C    0.020
 O6H  plan-2  O    0.020
 O6H  plan-2  H3   0.020

