# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 11:24:05 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (2S)-2-amino-3-naphthalen-1-ylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cccc2ccccc12)C=O
#
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
 0AO  0AO  (2S)-2-amino-3-naphthalen-1-ylpropanal  ligand  28  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0AO
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
 0AO  N1   N  NH2   0  -0.782   2.0842   0.6710   1.2652
 0AO  C1   C  CH1   0  -0.196   2.4079  -0.4352   0.4037
 0AO  C2   C  C1    0   0.179   3.8292  -0.3518  -0.0830
 0AO  C3   C  CH2   0  -0.573   1.5055  -0.6578  -0.8400
 0AO  C4   C  CR6   0   0.121   0.0761  -0.9172  -0.4541
 0AO  C5   C  CR16  0  -0.322  -0.3044  -2.2046  -0.1605
 0AO  C6   C  CR16  0  -0.242  -1.6092  -2.5165   0.2632
 0AO  C7   C  CR16  0  -0.334  -2.5412  -1.5261   0.3956
 0AO  C8   C  CR66  0   0.112  -2.2038  -0.1860   0.1005
 0AO  C9   C  CR16  0  -0.309  -3.1620   0.8478   0.2320
 0AO  C10  C  CR16  0  -0.262  -2.8417   2.1450  -0.0554
 0AO  C11  C  CR16  0  -0.249  -1.5414   2.4637  -0.4958
 0AO  C12  C  CR16  0  -0.340  -0.5936   1.4861  -0.6305
 0AO  C13  C  CR66  0   0.073  -0.8850   0.1304  -0.3331
 0AO  HN1  H  HNH2  0   0.345   2.0966   1.5456   0.7558
 0AO  HN2  H  HNH2  0   0.359   1.1515   0.5628   1.6406
 0AO  HXT  H  HCR6  0   0.252   0.4202  -3.0050  -0.2570
 0AO  H2   H  HCR6  0   0.258  -1.8682  -3.5441   0.4818
 0AO  H3   H  HCR6  0   0.256  -4.1602   0.5905   0.5658
 0AO  H5   H  HCR6  0   0.258  -3.5814   2.9275   0.0497
 0AO  H6   H  HCR6  0   0.260  -1.2898   3.4900  -0.7285
 0AO  H7   H  HCR6  0   0.245   0.3927   1.7649  -0.9742
 0AO  O1   O  O     0  -0.371   4.5741   0.5724   0.1190
 0AO  H8   H  HCH1  0   0.277   2.3554  -1.3604   0.9932
 0AO  H10  H  H     0   0.196   4.1515  -1.2266  -0.6765
 0AO  H11  H  HCH2  0   0.267   1.5970   0.1945  -1.5160
 0AO  H12  H  HCH2  0   0.269   1.8840  -1.5232  -1.3891
 0AO  H13  H  HCR6  0   0.255  -3.5478  -1.7561   0.7230

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
 0AO  N1   C1   single    1.439  0.020  1.439
 0AO  N1   HN1  single    0.890  0.020  1.040
 0AO  N1   HN2  single    0.890  0.020  1.040
 0AO  C1   C2   single    1.505  0.020  1.505
 0AO  C1   C3   single    1.553  0.020  1.553
 0AO  C3   C4   single    1.503  0.020  1.503
 0AO  C4   C5   aromatic  1.374  0.020  1.374
 0AO  C4   C13  aromatic  1.427  0.020  1.427
 0AO  C5   C6   aromatic  1.407  0.020  1.407
 0AO  C5   HXT  single    0.930  0.020  1.080
 0AO  C6   C7   aromatic  1.366  0.020  1.366
 0AO  C6   H2   single    0.930  0.020  1.080
 0AO  C7   C8   aromatic  1.413  0.020  1.413
 0AO  C8   C9   aromatic  1.416  0.020  1.416
 0AO  C8   C13  aromatic  1.424  0.020  1.424
 0AO  C9   C10  aromatic  1.367  0.020  1.367
 0AO  C9   H3   single    0.930  0.020  1.080
 0AO  C10  C11  aromatic  1.409  0.020  1.409
 0AO  C10  H5   single    0.930  0.020  1.080
 0AO  C11  C12  aromatic  1.368  0.020  1.368
 0AO  C11  H6   single    0.930  0.020  1.080
 0AO  C12  C13  aromatic  1.418  0.020  1.418
 0AO  C12  H7   single    0.930  0.020  1.080
 0AO  C2   O1   double    1.204  0.020  1.204
 0AO  C1   H8   single    0.970  0.020  1.090
 0AO  C2   H10  single    0.930  0.020  1.080
 0AO  C3   H11  single    0.970  0.020  1.090
 0AO  C3   H12  single    0.970  0.020  1.090
 0AO  C7   H13  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
 0AO  HN2  N1   HN1  106.89  3.000
 0AO  HN2  N1   C1   110.33  3.000
 0AO  HN1  N1   C1   111.11  3.000
 0AO  H8   C1   C3   106.35  3.000
 0AO  H8   C1   C2   105.39  3.000
 0AO  C3   C1   C2   107.33  3.000
 0AO  H8   C1   N1   108.39  3.000
 0AO  C3   C1   N1   117.33  3.000
 0AO  C2   C1   N1   111.31  3.000
 0AO  H10  C2   O1   121.15  3.000
 0AO  H10  C2   C1   113.91  3.000
 0AO  O1   C2   C1   124.94  3.000
 0AO  H12  C3   H11  106.15  3.000
 0AO  H12  C3   C4   108.77  3.000
 0AO  H11  C3   C4   111.93  3.000
 0AO  H12  C3   C1   108.34  3.000
 0AO  H11  C3   C1   109.59  3.000
 0AO  C4   C3   C1   111.82  3.000
 0AO  C13  C4   C5   118.90  3.000
 0AO  C13  C4   C3   122.38  3.000
 0AO  C5   C4   C3   118.67  3.000
 0AO  HXT  C5   C6   118.89  3.000
 0AO  HXT  C5   C4   119.19  3.000
 0AO  C6   C5   C4   121.92  3.000
 0AO  H2   C6   C7   120.36  3.000
 0AO  H2   C6   C5   119.56  3.000
 0AO  C7   C6   C5   120.08  3.000
 0AO  H13  C7   C8   119.11  3.000
 0AO  H13  C7   C6   120.61  3.000
 0AO  C8   C7   C6   120.28  3.000
 0AO  C13  C8   C9   119.53  3.000
 0AO  C13  C8   C7   119.71  3.000
 0AO  C9   C8   C7   120.76  3.000
 0AO  H3   C9   C10  120.40  3.000
 0AO  H3   C9   C8   118.61  3.000
 0AO  C10  C9   C8   120.99  3.000
 0AO  H5   C10  C11  119.84  3.000
 0AO  H5   C10  C9   120.38  3.000
 0AO  C11  C10  C9   119.78  3.000
 0AO  H6   C11  C12  119.70  3.000
 0AO  H6   C11  C10  119.75  3.000
 0AO  C12  C11  C10  120.55  3.000
 0AO  H7   C12  C13  120.04  3.000
 0AO  H7   C12  C11  118.62  3.000
 0AO  C13  C12  C11  121.34  3.000
 0AO  C12  C13  C8   117.81  3.000
 0AO  C12  C13  C4   123.08  3.000
 0AO  C8   C13  C4   119.11  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
 0AO  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 0AO  CONST_02  C7   C8   C13  C4     0.00   0.0  0
 0AO  CONST_03  C9   C8   C13  C4   180.00   0.0  0
 0AO  CONST_04  C11  C12  C13  C4   180.00   0.0  0
 0AO  CONST_05  C8   C13  C4   C5     0.00   0.0  0
 0AO  CONST_06  C12  C13  C4   C5   180.00   0.0  0
 0AO  CONST_07  C8   C7   C6   C5     0.00   0.0  0
 0AO  CONST_08  C13  C4   C5   C6     0.00   0.0  0
 0AO  CONST_09  C9   C8   C7   C6   180.00   0.0  0
 0AO  CONST_10  C13  C8   C7   C6     0.00   0.0  0
 0AO  CONST_11  C10  C9   C8   C7   180.00   0.0  0
 0AO  CONST_12  C12  C13  C8   C7   180.00   0.0  0
 0AO  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 0AO  CONST_14  C11  C12  C13  C8     0.00   0.0  0
 0AO  CONST_15  C12  C13  C8   C9     0.00   0.0  0
 0AO  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 0AO  CONST_17  C13  C8   C9   C10    0.00   0.0  0
 0AO  CONST_18  C13  C12  C11  C10    0.00   0.0  0
 0AO  CONST_19  C6   C5   C4   C3   180.00   0.0  0
 0AO  CONST_20  C8   C13  C4   C3   180.00   0.0  0
 0AO  CONST_21  C12  C13  C4   C3     0.00   0.0  0
 0AO  CONST_22  H2   C6   C5   C4   180.00   0.0  0
 0AO  CONST_23  H7   C12  C13  C4     0.00   0.0  0
 0AO  CONST_24  H13  C7   C6   C5   180.00   0.0  0
 0AO  CONST_25  HXT  C5   C6   C7   180.00   0.0  0
 0AO  CONST_26  H3   C9   C8   C7     0.00   0.0  0
 0AO  CONST_27  H5   C10  C9   C8   180.00   0.0  0
 0AO  CONST_28  H6   C11  C10  C9   180.00   0.0  0
 0AO  Var_01    C5   C4   C3   C1   -86.18  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
 0AO  chir_01  C1  N1  C2  C3  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
 0AO  plan-1  C3   0.020
 0AO  plan-1  C4   0.020
 0AO  plan-1  C5   0.020
 0AO  plan-1  C6   0.020
 0AO  plan-1  C7   0.020
 0AO  plan-1  C8   0.020
 0AO  plan-1  C9   0.020
 0AO  plan-1  C10  0.020
 0AO  plan-1  C11  0.020
 0AO  plan-1  C12  0.020
 0AO  plan-1  C13  0.020
 0AO  plan-1  HXT  0.020
 0AO  plan-1  H2   0.020
 0AO  plan-1  H3   0.020
 0AO  plan-1  H5   0.020
 0AO  plan-1  H6   0.020
 0AO  plan-1  H7   0.020
 0AO  plan-1  H13  0.020
 0AO  plan-2  C1   0.020
 0AO  plan-2  C2   0.020
 0AO  plan-2  O1   0.020
 0AO  plan-2  H10  0.020

