# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:20:21 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1R)-1-phenylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)c1ccccc1
#
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
 QSC  QSC  '(1R)-1-phenylethanamine  '  ligand  20  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QSC
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
 QSC  CAE   C  CH3   0  -0.653   2.2839   0.5656   1.1617
 QSC  CAT   C  CR16  0  -0.273  -2.5706  -0.1567   0.0995
 QSC  CAY   C  CR16  0  -0.241  -2.0324   1.0807  -0.2275
 QSC  CAZ   C  CR16  0  -0.240  -1.7222  -1.2386   0.3014
 QSC  CBE   C  CR16  0  -0.319  -0.6569   1.2307  -0.3500
 QSC  CBF   C  CR16  0  -0.299  -0.3479  -1.0837   0.1792
 QSC  NBR   N  NH2   0  -0.794   2.3291  -0.8159  -0.8371
 QSC  CCI   C  CR6   0   0.126   0.2022   0.1546  -0.1452
 QSC  CCL   C  CH1   0  -0.144   1.6989   0.3481  -0.2308
 QSC  HAE   H  HCH3  0   0.230   1.8244   1.4258   1.6479
 QSC  HAEA  H  HCH3  0   0.224   2.1222  -0.3105   1.7918
 QSC  HAEB  H  HCH3  0   0.230   3.3587   0.7512   1.1062
 QSC  HAY   H  HCR6  0   0.252  -2.6834   1.9295  -0.3942
 QSC  HAZ   H  HCR6  0   0.250  -2.1326  -2.2083   0.5536
 QSC  HBE   H  HCR6  0   0.245  -0.2466   2.1988  -0.6152
 QSC  HBF   H  HCR6  0   0.246   0.3074  -1.9322   0.3289
 QSC  HNBR  H  HNH2  0   0.345   2.0153  -0.9128  -1.7951
 QSC  HCL   H  HCH1  0   0.215   1.8772   1.2678  -0.8078
 QSC  H2    H  HNH2  0   0.348   3.3293  -0.6649  -0.8872
 QSC  HAT   H  HCR6  0   0.252  -3.6423  -0.2789   0.1906

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
 QSC  CAE  CCL   single    1.526  0.020  1.526
 QSC  CAT  CAY   aromatic  1.388  0.020  1.388
 QSC  CAT  CAZ   aromatic  1.390  0.020  1.390
 QSC  CAY  CBE   aromatic  1.389  0.020  1.389
 QSC  CAZ  CBF   aromatic  1.388  0.020  1.388
 QSC  CBE  CCI   aromatic  1.392  0.020  1.392
 QSC  CBF  CCI   aromatic  1.393  0.020  1.393
 QSC  NBR  CCL   single    1.456  0.020  1.456
 QSC  CCI  CCL   single    1.512  0.020  1.512
 QSC  CAE  HAE   single    0.970  0.020  1.090
 QSC  CAE  HAEA  single    0.970  0.020  1.090
 QSC  CAE  HAEB  single    0.970  0.020  1.090
 QSC  CAT  HAT   single    0.930  0.020  1.080
 QSC  CAY  HAY   single    0.930  0.020  1.080
 QSC  CAZ  HAZ   single    0.930  0.020  1.080
 QSC  CBE  HBE   single    0.930  0.020  1.080
 QSC  CBF  HBF   single    0.930  0.020  1.080
 QSC  NBR  HNBR  single    0.890  0.020  1.040
 QSC  CCL  HCL   single    0.970  0.020  1.090
 QSC  NBR  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
 QSC  HAEB  CAE  HAEA  108.16  3.000
 QSC  HAEB  CAE  HAE   107.67  3.000
 QSC  HAEA  CAE  HAE   108.28  3.000
 QSC  HAEB  CAE  CCL   110.80  3.000
 QSC  HAEA  CAE  CCL   110.84  3.000
 QSC  HAE   CAE  CCL   110.97  3.000
 QSC  HAT   CAT  CAZ   120.28  3.000
 QSC  HAT   CAT  CAY   120.29  3.000
 QSC  CAZ   CAT  CAY   119.43  3.000
 QSC  HAY   CAY  CBE   119.81  3.000
 QSC  HAY   CAY  CAT   120.12  3.000
 QSC  CBE   CAY  CAT   120.06  3.000
 QSC  HAZ   CAZ  CBF   119.71  3.000
 QSC  HAZ   CAZ  CAT   119.98  3.000
 QSC  CBF   CAZ  CAT   120.31  3.000
 QSC  HBE   CBE  CCI   119.51  3.000
 QSC  HBE   CBE  CAY   119.52  3.000
 QSC  CCI   CBE  CAY   120.97  3.000
 QSC  HBF   CBF  CCI   119.33  3.000
 QSC  HBF   CBF  CAZ   119.98  3.000
 QSC  CCI   CBF  CAZ   120.69  3.000
 QSC  H2    NBR  HNBR  105.87  3.000
 QSC  H2    NBR  CCL   109.20  3.000
 QSC  HNBR  NBR  CCL   109.65  3.000
 QSC  CCL   CCI  CBF   121.19  3.000
 QSC  CCL   CCI  CBE   120.25  3.000
 QSC  CBF   CCI  CBE   118.53  3.000
 QSC  HCL   CCL  CCI   107.28  3.000
 QSC  HCL   CCL  NBR   112.32  3.000
 QSC  CCI   CCL  NBR   110.48  3.000
 QSC  HCL   CCL  CAE   107.30  3.000
 QSC  CCI   CCL  CAE   110.25  3.000
 QSC  NBR   CCL  CAE   109.15  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
 QSC  CONST_01  CCI  CBE  CAY  CAT    0.00  0.0  0
 QSC  CONST_02  CCI  CBF  CAZ  CAT    0.00  0.0  0
 QSC  CONST_03  CBF  CAZ  CAT  CAY    0.00  0.0  0
 QSC  CONST_04  CBF  CCI  CBE  CAY    0.00  0.0  0
 QSC  CONST_05  CBE  CAY  CAT  CAZ    0.00  0.0  0
 QSC  CONST_06  CBE  CCI  CBF  CAZ    0.00  0.0  0
 QSC  CONST_07  CCL  CCI  CBE  CAY  180.00  0.0  0
 QSC  CONST_08  CCL  CCI  CBF  CAZ  180.00  0.0  0
 QSC  CONST_09  HBE  CBE  CAY  CAT  180.00  0.0  0
 QSC  CONST_10  HBF  CBF  CAZ  CAT  180.00  0.0  0
 QSC  CONST_11  HAZ  CAZ  CAT  CAY  180.00  0.0  0
 QSC  CONST_12  HAY  CAY  CAT  CAZ  180.00  0.0  0
 QSC  CONST_13  HAT  CAT  CAY  CBE  180.00  0.0  0

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
 QSC  chir_01  CCL  CAE  NBR  CCI  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
 QSC  plan-1  CAT  0.020
 QSC  plan-1  CAY  0.020
 QSC  plan-1  CAZ  0.020
 QSC  plan-1  CBE  0.020
 QSC  plan-1  CBF  0.020
 QSC  plan-1  CCI  0.020
 QSC  plan-1  CCL  0.020
 QSC  plan-1  HAY  0.020
 QSC  plan-1  HAZ  0.020
 QSC  plan-1  HBE  0.020
 QSC  plan-1  HBF  0.020
 QSC  plan-1  HAT  0.020

