# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:16:11 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1Cc2ccccc2CN1
#
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
 DI8  DI8  '(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid'  L-peptide  23  13  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DI8
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
 DI8  C    C  C      0   0.413  -50.6560  -33.9443   5.0497
 DI8  N    N  NH1    0  -0.573  -48.9992  -33.7476   6.9306
 DI8  O    O  O      0  -0.603  -51.6241  -34.5817   4.5888
 DI8  C1   C  CH2    0  -0.481  -50.8040  -35.3975   7.1530
 DI8  C2   C  CR6    0   0.084  -51.5399  -34.4428   8.0540
 DI8  C3   C  CR16   0  -0.308  -52.7498  -34.8065   8.6456
 DI8  C4   C  CR16   0  -0.260  -53.4352  -33.9350   9.4769
 DI8  C5   C  CR16   0  -0.263  -52.9133  -32.6700   9.7249
 DI8  C6   C  CR16   0  -0.288  -51.7138  -32.2995   9.1388
 DI8  C7   C  CR6    0   0.027  -51.0154  -33.1752   8.3087
 DI8  C8   C  CH2    0  -0.353  -49.7196  -32.7287   7.6680
 DI8  CA   C  CH1    0  -0.274  -49.8777  -34.6485   6.1963
 DI8  OXT  O  OC    -1  -0.594  -50.2352  -32.8420   4.6535
 DI8  HN   H  HNH1   0   0.337  -48.4628  -34.3034   7.5857
 DI8  H1   H  HCH2   0   0.233  -51.5120  -36.0208   6.6066
 DI8  H1A  H  HCH2   0   0.231  -50.2063  -36.0816   7.7670
 DI8  H3   H  HCR6   0   0.237  -53.1605  -35.7895   8.4429
 DI8  H4   H  HCR6   0   0.244  -54.3736  -34.2363   9.9251
 DI8  H5   H  HCR6   0   0.244  -53.4392  -31.9781  10.3707
 DI8  H6   H  HCR6   0   0.237  -51.3064  -31.3118   9.3284
 DI8  H8   H  HCH2   0   0.238  -49.0557  -32.3332   8.4410
 DI8  H8A  H  HCH2   0   0.234  -49.9355  -31.8892   7.0023
 DI8  HA   H  HCH1   0   0.237  -49.2322  -35.3879   5.7056

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
 DI8  O    C    deloc     1.231  0.020  1.231
 DI8  OXT  C    deloc     1.245  0.020  1.245
 DI8  C    CA   single    1.525  0.021  1.525
 DI8  CA   N    single    1.458  0.019  1.458
 DI8  N    C8   single    1.449  0.020  1.449
 DI8  N    HN   single    0.890  0.020  1.040
 DI8  CA   C1   single    1.528  0.020  1.528
 DI8  C1   C2   single    1.505  0.020  1.505
 DI8  C1   H1   single    0.970  0.020  1.090
 DI8  C1   H1A  single    0.970  0.020  1.090
 DI8  C2   C7   aromatic  1.395  0.020  1.395
 DI8  C2   C3   aromatic  1.395  0.020  1.395
 DI8  C3   C4   aromatic  1.386  0.020  1.386
 DI8  C3   H3   single    0.930  0.020  1.080
 DI8  C4   C5   aromatic  1.391  0.020  1.391
 DI8  C4   H4   single    0.930  0.020  1.080
 DI8  C6   C5   aromatic  1.385  0.020  1.385
 DI8  C5   H5   single    0.930  0.020  1.080
 DI8  C7   C6   aromatic  1.394  0.020  1.394
 DI8  C6   H6   single    0.930  0.020  1.080
 DI8  C8   C7   single    1.513  0.020  1.513
 DI8  C8   H8   single    0.970  0.020  1.090
 DI8  C8   H8A  single    0.970  0.020  1.090
 DI8  CA   HA   single    0.970  0.020  0.970

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
 DI8  OXT  C   CA  120.80  1.700
 DI8  CA   C   O   120.80  1.700
 DI8  OXT  C   O   126.68  3.000
 DI8  HN   N   CA  107.81  3.000
 DI8  HN   N   C8  108.66  3.000
 DI8  CA   N   C8  113.04  3.000
 DI8  H1A  C1  H1  106.14  3.000
 DI8  H1A  C1  CA  109.03  3.000
 DI8  H1   C1  CA  111.11  3.000
 DI8  H1A  C1  C2  109.09  3.000
 DI8  H1   C1  C2  110.19  3.000
 DI8  CA   C1  C2  111.12  3.000
 DI8  C7   C2  C3  119.04  3.000
 DI8  C3   C2  C1  120.84  3.000
 DI8  C7   C2  C1  120.12  3.000
 DI8  H3   C3  C4  119.66  3.000
 DI8  H3   C3  C2  119.04  3.000
 DI8  C4   C3  C2  121.29  3.000
 DI8  H4   C4  C5  120.30  3.000
 DI8  H4   C4  C3  120.13  3.000
 DI8  C5   C4  C3  119.57  3.000
 DI8  H5   C5  C6  120.13  3.000
 DI8  H5   C5  C4  120.35  3.000
 DI8  C6   C5  C4  119.51  3.000
 DI8  H6   C6  C7  119.19  3.000
 DI8  H6   C6  C5  119.64  3.000
 DI8  C7   C6  C5  121.18  3.000
 DI8  C8   C7  C6  119.73  3.000
 DI8  C8   C7  C2  120.84  3.000
 DI8  C6   C7  C2  119.41  3.000
 DI8  H8A  C8  H8  105.83  3.000
 DI8  H8A  C8  C7  108.38  3.000
 DI8  H8   C8  C7  109.12  3.000
 DI8  H8A  C8  N   109.16  3.000
 DI8  H8   C8  N   108.20  3.000
 DI8  C7   C8  N   115.70  3.000
 DI8  HA   CA  C1  107.83  3.000
 DI8  HA   CA  N   110.00  3.000
 DI8  C1   CA  N   110.68  3.000
 DI8  HA   CA  C   110.00  3.000
 DI8  C1   CA  C   112.36  3.000
 DI8  N    CA  C   111.00  2.800

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
 DI8  CONST_01  C5  C6  C7  C2    0.00   0.0  0
 DI8  CONST_02  C5  C4  C3  C2    0.00   0.0  0
 DI8  CONST_03  C6  C7  C2  C3    0.00   0.0  0
 DI8  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 DI8  CONST_05  C7  C2  C3  C4    0.00   0.0  0
 DI8  CONST_06  C7  C6  C5  C4    0.00   0.0  0
 DI8  CONST_07  H3  C3  C2  C1    0.00   0.0  0
 DI8  CONST_08  H6  C6  C7  C2  180.00   0.0  0
 DI8  CONST_09  H4  C4  C3  C2  180.00   0.0  0
 DI8  CONST_10  H5  C5  C4  C3  180.00   0.0  0
 DI8  Var_01    C2  C7  C8  N    -7.45  30.0  1
 DI8  Var_02    CA  C1  C2  C3  156.49  30.0  1
 DI8  Var_03    CA  N   C8  C7   37.79  30.0  1

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
 DI8  chir_01  CA  C  N  C1  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
 DI8  plan-1  C    0.020
 DI8  plan-1  O    0.020
 DI8  plan-1  CA   0.020
 DI8  plan-1  OXT  0.020
 DI8  plan-2  C1   0.020
 DI8  plan-2  C2   0.020
 DI8  plan-2  C3   0.020
 DI8  plan-2  C4   0.020
 DI8  plan-2  C5   0.020
 DI8  plan-2  C6   0.020
 DI8  plan-2  C7   0.020
 DI8  plan-2  C8   0.020
 DI8  plan-2  H3   0.020
 DI8  plan-2  H4   0.020
 DI8  plan-2  H5   0.020
 DI8  plan-2  H6   0.020

