# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:37:15 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: (3S,4aS,8aS)-2-methyldecahydroisoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=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
 DIQ  DIQ  '(3S,4aS,8aS)-2-methyldecahydroisoquinoline-3-carboxylic acid'  ligand  32  14  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DIQ
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
 DIQ  N1   N  NT     0  -0.409  19.4703   1.9384  12.4390
 DIQ  CM   C  CH3    0  -0.524  20.4467   0.8751  12.5221
 DIQ  C2   C  CH1    0  -0.137  18.9406   2.2846  13.7496
 DIQ  C    C  C      0   0.379  18.2509   1.1013  14.4736
 DIQ  O    O  O      0  -0.604  17.5477   0.3400  13.7815
 DIQ  C3   C  CH2    0  -0.432  17.9049   3.4049  13.6245
 DIQ  C3A  C  CH1    0  -0.230  18.4449   4.6330  12.8983
 DIQ  C4   C  CH2    0  -0.421  17.3841   5.7197  12.7074
 DIQ  C5   C  CH2    0  -0.435  16.3340   5.3460  11.6642
 DIQ  C6   C  CH2    0  -0.429  16.9923   4.9777  10.3390
 DIQ  C7   C  CH2    0  -0.415  18.0035   3.8511  10.5230
 DIQ  C7A  C  CH1    0  -0.230  19.0661   4.2178  11.5605
 DIQ  C8   C  CH2    0  -0.266  20.0657   3.0945  11.7935
 DIQ  OXT  O  OC    -1  -0.607  18.4095   1.0570  15.7107
 DIQ  HM1  H  HCH3   0   0.223  20.8231   0.6372  11.5253
 DIQ  HM2  H  HCH3   0   0.177  21.3161   1.1371  13.1475
 DIQ  HM3  H  HCH3   0   0.232  20.0007  -0.0314  12.9283
 DIQ  H2   H  HCH1   0   0.153  19.7614   2.6509  14.3966
 DIQ  H31  H  HCH2   0   0.214  17.0263   3.0103  13.1069
 DIQ  H32  H  HCH2   0   0.221  17.5744   3.6906  14.6272
 DIQ  H3A  H  HCH1   0   0.210  19.2495   5.0479  13.5190
 DIQ  H41  H  HCH2   0   0.218  16.9067   5.9442  13.6661
 DIQ  H42  H  HCH2   0   0.212  17.8797   6.6432  12.3880
 DIQ  H51  H  HCH2   0   0.211  15.7329   4.5028  12.0183
 DIQ  H52  H  HCH2   0   0.223  15.6383   6.1774  11.5245
 DIQ  H61  H  HCH2   0   0.221  16.2355   4.6934   9.6033
 DIQ  H62  H  HCH2   0   0.202  17.5036   5.8591   9.9356
 DIQ  H71  H  HCH2   0   0.212  17.4841   2.9368  10.8221
 DIQ  H72  H  HCH2   0   0.217  18.4936   3.6250   9.5709
 DIQ  H7A  H  HCH1   0   0.215  19.6280   5.0736  11.1652
 DIQ  H81  H  HCH2   0   0.180  20.9115   3.4884  12.3904
 DIQ  H82  H  HCH2   0   0.219  20.4889   2.7765  10.8351

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
 DIQ  N1   CM   single  1.446  0.020  1.446
 DIQ  N1   C2   single  1.455  0.020  1.455
 DIQ  N1   C8   single  1.452  0.020  1.452
 DIQ  CM   HM1  single  0.970  0.020  1.090
 DIQ  CM   HM2  single  0.970  0.020  1.090
 DIQ  CM   HM3  single  0.970  0.020  1.090
 DIQ  C2   C    single  1.549  0.020  1.549
 DIQ  C2   C3   single  1.531  0.020  1.531
 DIQ  C2   H2   single  0.970  0.020  1.090
 DIQ  C    O    deloc   1.246  0.020  1.246
 DIQ  C    OXT  deloc   1.248  0.020  1.248
 DIQ  C3   C3A  single  1.525  0.020  1.525
 DIQ  C3   H31  single  0.970  0.020  1.090
 DIQ  C3   H32  single  0.970  0.020  1.090
 DIQ  C3A  C4   single  1.531  0.020  1.531
 DIQ  C3A  C7A  single  1.532  0.020  1.532
 DIQ  C3A  H3A  single  0.970  0.020  1.090
 DIQ  C4   C5   single  1.527  0.020  1.527
 DIQ  C4   H41  single  0.970  0.020  1.090
 DIQ  C4   H42  single  0.970  0.020  1.090
 DIQ  C5   C6   single  1.525  0.020  1.525
 DIQ  C5   H51  single  0.970  0.020  1.090
 DIQ  C5   H52  single  0.970  0.020  1.090
 DIQ  C6   C7   single  1.525  0.020  1.525
 DIQ  C6   H61  single  0.970  0.020  1.090
 DIQ  C6   H62  single  0.970  0.020  1.090
 DIQ  C7   C7A  single  1.530  0.020  1.530
 DIQ  C7   H71  single  0.970  0.020  1.090
 DIQ  C7   H72  single  0.970  0.020  1.090
 DIQ  C7A  C8   single  1.522  0.020  1.522
 DIQ  C7A  H7A  single  0.970  0.020  1.090
 DIQ  C8   H81  single  0.970  0.020  1.090
 DIQ  C8   H82  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
 DIQ  C8   N1   C2   111.11  3.000
 DIQ  C8   N1   CM   109.52  3.000
 DIQ  C2   N1   CM   111.65  3.000
 DIQ  HM3  CM   HM2  108.01  3.000
 DIQ  HM3  CM   HM1  107.48  3.000
 DIQ  HM2  CM   HM1  107.33  3.000
 DIQ  HM3  CM   N1   110.92  3.000
 DIQ  HM2  CM   N1   112.97  3.000
 DIQ  HM1  CM   N1   109.92  3.000
 DIQ  H2   C2   C3   107.89  3.000
 DIQ  H2   C2   C    108.03  3.000
 DIQ  C3   C2   C    107.22  3.000
 DIQ  H2   C2   N1   109.57  3.000
 DIQ  C3   C2   N1   110.29  3.000
 DIQ  C    C2   N1   113.65  3.000
 DIQ  OXT  C    O    126.91  3.000
 DIQ  OXT  C    C2   115.71  3.000
 DIQ  O    C    C2   117.27  3.000
 DIQ  H32  C3   H31  106.59  3.000
 DIQ  H32  C3   C3A  109.46  3.000
 DIQ  H31  C3   C3A  110.46  3.000
 DIQ  H32  C3   C2   108.70  3.000
 DIQ  H31  C3   C2   108.56  3.000
 DIQ  C3A  C3   C2   112.87  3.000
 DIQ  H3A  C3A  C7A  107.40  3.000
 DIQ  H3A  C3A  C4   108.07  3.000
 DIQ  C7A  C3A  C4   111.38  3.000
 DIQ  H3A  C3A  C3   107.13  3.000
 DIQ  C7A  C3A  C3   109.94  3.000
 DIQ  C4   C3A  C3   112.68  3.000
 DIQ  H42  C4   H41  106.25  3.000
 DIQ  H42  C4   C5   108.55  3.000
 DIQ  H41  C4   C5   110.41  3.000
 DIQ  H42  C4   C3A  108.74  3.000
 DIQ  H41  C4   C3A  109.81  3.000
 DIQ  C5   C4   C3A  112.84  3.000
 DIQ  H52  C5   H51  106.12  3.000
 DIQ  H52  C5   C6   110.33  3.000
 DIQ  H51  C5   C6   109.41  3.000
 DIQ  H52  C5   C4   109.81  3.000
 DIQ  H51  C5   C4   110.20  3.000
 DIQ  C6   C5   C4   110.86  3.000
 DIQ  H62  C6   H61  106.53  3.000
 DIQ  H62  C6   C7   109.22  3.000
 DIQ  H61  C6   C7   110.37  3.000
 DIQ  H62  C6   C5   109.09  3.000
 DIQ  H61  C6   C5   110.42  3.000
 DIQ  C7   C6   C5   111.09  3.000
 DIQ  H72  C7   H71  106.14  3.000
 DIQ  H72  C7   C7A  109.18  3.000
 DIQ  H71  C7   C7A  110.18  3.000
 DIQ  H72  C7   C6   110.16  3.000
 DIQ  H71  C7   C6   109.62  3.000
 DIQ  C7A  C7   C6   111.43  3.000
 DIQ  H7A  C7A  C8   107.12  3.000
 DIQ  H7A  C7A  C7   107.35  3.000
 DIQ  C8   C7A  C7   112.54  3.000
 DIQ  H7A  C7A  C3A  108.10  3.000
 DIQ  C8   C7A  C3A  109.43  3.000
 DIQ  C7   C7A  C3A  112.06  3.000
 DIQ  H82  C8   H81  106.25  3.000
 DIQ  H82  C8   C7A  109.53  3.000
 DIQ  H81  C8   C7A  108.76  3.000
 DIQ  H82  C8   N1   108.45  3.000
 DIQ  H81  C8   N1   110.90  3.000
 DIQ  C7A  C8   N1   112.74  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
 DIQ  Var_01  C7A  C8  N1  C2   -61.08  30.0  1
 DIQ  Var_02  C6   C5  C4  C3A  -54.47  30.0  1
 DIQ  Var_03  C7   C6  C5  C4    56.14  30.0  1
 DIQ  Var_04  C7A  C7  C6  C5   -56.53  30.0  1
 DIQ  Var_05  HM1  CM  N1  C2   179.88  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
 DIQ  chir_01  C2   N1   C   C3   positiv
 DIQ  chir_02  C3A  C3   C4  C7A  positiv
 DIQ  chir_03  C7A  C3A  C7  C8   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
 DIQ  plan-1  C2   0.020
 DIQ  plan-1  C    0.020
 DIQ  plan-1  O    0.020
 DIQ  plan-1  OXT  0.020

