# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 21:22:09 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
#
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
 AJL  AJL  (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde  ligand  48  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJL
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
 AJL  C4   C  CR16  0  -0.436  -2.3014   1.0851   0.2364
 AJL  C14  C  CR5   0   0.012   2.1104   1.2311  -0.3693
 AJL  C5   C  CR6   0   0.115  -1.4773  -0.0471   0.2473
 AJL  C6   C  CR6   0   0.031  -2.0313  -1.2967   0.0316
 AJL  C11  C  CH3   0  -0.439  -4.0143   3.3093   0.2698
 AJL  C7   C  CH1   0  -0.149   0.0010   0.1497   0.4960
 AJL  C8   C  CH2   0  -0.342   0.2812  -2.2216  -0.0908
 AJL  C9   C  CH2   0  -0.488  -1.1907  -2.5436   0.0887
 AJL  C10  C  CH3   0  -0.437  -6.1776  -1.5491  -0.6608
 AJL  C13  C  CH2   0  -0.537   0.6911   0.8834  -0.6723
 AJL  N1   N  NT    0  -0.412   0.6450  -1.1167   0.7711
 AJL  N2   N  NR15  0  -0.685   3.9026   2.3290   0.4132
 AJL  C3   C  CR6   0   0.315  -3.6591   0.9855   0.0105
 AJL  C1   C  CR16  0  -0.435  -3.4076  -1.3999  -0.2077
 AJL  C15  C  CR15  0  -0.076   2.5468   2.3664   0.2565
 AJL  C16  C  CR56  0   0.351   4.3855   1.1664  -0.1107
 AJL  C17  C  CR56  0   0.026   3.2815   0.4407  -0.6131
 AJL  C18  C  CR16  0  -0.306   5.6925   0.6874  -0.1943
 AJL  C19  C  CR16  0  -0.287   5.8832  -0.5427  -0.7930
 AJL  C2   C  CR6   0   0.313  -4.2247  -0.2868  -0.2233
 AJL  C20  C  CR16  0  -0.267   4.8012  -1.2811  -1.3012
 AJL  C21  C  CR16  0  -0.361   3.5095  -0.8019  -1.2163
 AJL  O1   O  O2    0  -0.465  -5.5526  -0.3016  -0.4418
 AJL  O2   O  O2    0  -0.465  -4.5215   2.0197  -0.0040
 AJL  O3   O  O     0  -0.492   2.1489  -2.2498   2.0587
 AJL  H1   H  HCR6  0   0.274  -1.8548   2.0531   0.4286
 AJL  H2   H  HCH3  0   0.260  -4.8597   3.9911   0.2217
 AJL  H3   H  HCH3  0   0.227  -3.5686   3.3688   1.2666
 AJL  H4   H  HCH3  0   0.228  -3.2684   3.6218  -0.4661
 AJL  H5   H  HCH1  0   0.276   0.1182   0.7763   1.3856
 AJL  H6   H  HCH2  0   0.271   0.9074  -3.0782   0.1452
 AJL  H7   H  HCH2  0   0.253   0.4781  -1.9497  -1.1318
 AJL  H8   H  HCH2  0   0.254  -1.3377  -3.0440   1.0507
 AJL  H9   H  HCH2  0   0.252  -1.5053  -3.2528  -0.6800
 AJL  H10  H  HCH3  0   0.260  -7.2381  -1.3458  -0.7876
 AJL  H11  H  HCH3  0   0.227  -5.8038  -2.0414  -1.5628
 AJL  H12  H  HCH3  0   0.228  -6.0475  -2.2273   0.1869
 AJL  H13  H  H     0   0.191   1.6632  -0.2943   2.3201
 AJL  H14  H  HCH2  0   0.262   0.1252   1.7918  -0.8891
 AJL  H15  H  HCH2  0   0.251   0.6277   0.2670  -1.5735
 AJL  H16  H  HNR5  0   0.408   4.4540   3.0609   0.8278
 AJL  H17  H  HCR6  0   0.275  -3.8236  -2.3841  -0.3840
 AJL  H18  H  HCR5  0   0.280   1.9796   3.2153   0.6062
 AJL  H19  H  HCR6  0   0.257   6.5276   1.2583   0.1919
 AJL  H20  H  HCR6  0   0.247   6.8852  -0.9435  -0.8765
 AJL  H21  H  HCR6  0   0.244   4.9888  -2.2395  -1.7680
 AJL  H22  H  HCR6  0   0.232   2.6891  -1.3817  -1.6204
 AJL  C12  C  C1    0   0.260   1.5383  -1.2369   1.7650

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
 AJL  C10  O1   single    1.412  0.020  1.412
 AJL  O1   C2   single    1.346  0.020  1.346
 AJL  O2   C11  single    1.412  0.020  1.412
 AJL  O2   C3   single    1.347  0.020  1.347
 AJL  C2   C3   aromatic  1.412  0.020  1.412
 AJL  C2   C1   aromatic  1.381  0.020  1.381
 AJL  C3   C4   aromatic  1.380  0.020  1.380
 AJL  C1   C6   aromatic  1.401  0.020  1.401
 AJL  C4   C5   aromatic  1.400  0.020  1.400
 AJL  C6   C5   aromatic  1.384  0.020  1.384
 AJL  C6   C9   single    1.505  0.020  1.505
 AJL  C5   C7   single    1.512  0.020  1.512
 AJL  C9   C8   single    1.517  0.020  1.517
 AJL  C7   N1   single    1.447  0.020  1.447
 AJL  C7   C13  single    1.543  0.020  1.543
 AJL  C8   N1   single    1.448  0.020  1.448
 AJL  N1   C12  single    1.342  0.020  1.342
 AJL  C21  C20  aromatic  1.380  0.020  1.380
 AJL  C21  C17  aromatic  1.400  0.020  1.400
 AJL  C13  C14  single    1.492  0.020  1.492
 AJL  C20  C19  aromatic  1.405  0.020  1.405
 AJL  C12  O3   double    1.219  0.020  1.219
 AJL  C17  C14  aromatic  1.434  0.020  1.434
 AJL  C17  C16  aromatic  1.413  0.020  1.413
 AJL  C14  C15  aromatic  1.368  0.020  1.368
 AJL  C19  C18  aromatic  1.381  0.020  1.381
 AJL  C16  C18  aromatic  1.395  0.020  1.395
 AJL  C16  N2   aromatic  1.364  0.020  1.364
 AJL  C15  N2   aromatic  1.365  0.020  1.365
 AJL  C4   H1   single    0.930  0.020  1.080
 AJL  C11  H2   single    0.970  0.020  1.090
 AJL  C11  H3   single    0.970  0.020  1.090
 AJL  C11  H4   single    0.970  0.020  1.090
 AJL  C7   H5   single    0.970  0.020  1.090
 AJL  C8   H6   single    0.970  0.020  1.090
 AJL  C8   H7   single    0.970  0.020  1.090
 AJL  C9   H8   single    0.970  0.020  1.090
 AJL  C9   H9   single    0.970  0.020  1.090
 AJL  C10  H10  single    0.970  0.020  1.090
 AJL  C10  H11  single    0.970  0.020  1.090
 AJL  C10  H12  single    0.970  0.020  1.090
 AJL  C12  H13  single    0.930  0.020  1.080
 AJL  C13  H14  single    0.970  0.020  1.090
 AJL  C13  H15  single    0.970  0.020  1.090
 AJL  N2   H16  single    0.860  0.020  1.020
 AJL  C1   H17  single    0.930  0.020  1.080
 AJL  C15  H18  single    0.930  0.020  1.080
 AJL  C18  H19  single    0.930  0.020  1.080
 AJL  C19  H20  single    0.930  0.020  1.080
 AJL  C20  H21  single    0.930  0.020  1.080
 AJL  C21  H22  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
 AJL  H1   C4   C3   119.94  3.000
 AJL  H1   C4   C5   118.59  3.000
 AJL  C3   C4   C5   121.46  3.000
 AJL  C17  C14  C15  105.95  3.000
 AJL  C15  C14  C13  126.14  3.000
 AJL  C17  C14  C13  127.87  3.000
 AJL  C7   C5   C6   122.32  3.000
 AJL  C7   C5   C4   118.13  3.000
 AJL  C6   C5   C4   119.55  3.000
 AJL  C1   C6   C9   119.62  3.000
 AJL  C9   C6   C5   121.25  3.000
 AJL  C1   C6   C5   119.11  3.000
 AJL  H4   C11  H3   108.65  3.000
 AJL  H4   C11  H2   108.75  3.000
 AJL  H3   C11  H2   108.85  3.000
 AJL  H4   C11  O2   112.05  3.000
 AJL  H3   C11  O2   111.88  3.000
 AJL  H2   C11  O2   106.55  3.000
 AJL  H5   C7   N1   107.39  3.000
 AJL  H5   C7   C13  107.18  3.000
 AJL  N1   C7   C13  111.17  3.000
 AJL  H5   C7   C5   108.24  3.000
 AJL  C13  C7   C5   112.01  3.000
 AJL  N1   C7   C5   110.64  3.000
 AJL  H7   C8   H6   107.39  3.000
 AJL  H7   C8   N1   109.37  3.000
 AJL  H6   C8   N1   109.12  3.000
 AJL  H7   C8   C9   109.87  3.000
 AJL  H6   C8   C9   111.46  3.000
 AJL  N1   C8   C9   109.59  3.000
 AJL  H9   C9   H8   106.45  3.000
 AJL  H9   C9   C8   109.51  3.000
 AJL  H8   C9   C8   109.34  3.000
 AJL  H9   C9   C6   110.52  3.000
 AJL  H8   C9   C6   109.71  3.000
 AJL  C8   C9   C6   111.19  3.000
 AJL  H12  C10  H11  108.64  3.000
 AJL  H12  C10  H10  108.82  3.000
 AJL  H11  C10  H10  108.75  3.000
 AJL  H12  C10  O1   112.02  3.000
 AJL  H11  C10  O1   111.98  3.000
 AJL  H10  C10  O1   106.53  3.000
 AJL  H15  C13  H14  105.98  3.000
 AJL  H15  C13  C7   109.28  3.000
 AJL  H14  C13  C7   108.31  3.000
 AJL  H15  C13  C14  110.72  3.000
 AJL  H14  C13  C14  109.83  3.000
 AJL  C7   C13  C14  112.49  3.000
 AJL  C12  N1   C8   122.68  3.000
 AJL  C12  N1   C7   121.03  3.000
 AJL  C8   N1   C7   116.29  3.000
 AJL  H16  N2   C16  125.78  3.000
 AJL  H16  N2   C15  124.87  3.000
 AJL  C16  N2   C15  109.33  3.000
 AJL  O2   C3   C2   115.71  3.000
 AJL  C2   C3   C4   119.10  3.000
 AJL  O2   C3   C4   125.20  3.000
 AJL  H17  C1   C2   120.23  3.000
 AJL  H17  C1   C6   118.17  3.000
 AJL  C2   C1   C6   121.60  3.000
 AJL  H18  C15  N2   120.42  3.000
 AJL  H18  C15  C14  129.30  3.000
 AJL  N2   C15  C14  110.28  3.000
 AJL  C18  C16  C17  122.30  3.000
 AJL  C18  C16  N2   130.38  3.000
 AJL  C17  C16  N2   107.32  3.000
 AJL  C21  C17  C16  118.79  3.000
 AJL  C16  C17  C14  107.13  3.000
 AJL  C21  C17  C14  134.08  3.000
 AJL  H19  C18  C19  121.18  3.000
 AJL  H19  C18  C16  121.35  3.000
 AJL  C19  C18  C16  117.47  3.000
 AJL  H20  C19  C20  119.37  3.000
 AJL  H20  C19  C18  119.41  3.000
 AJL  C20  C19  C18  121.23  3.000
 AJL  O1   C2   C1   125.23  3.000
 AJL  C1   C2   C3   119.18  3.000
 AJL  O1   C2   C3   115.60  3.000
 AJL  H21  C20  C21  119.74  3.000
 AJL  H21  C20  C19  119.20  3.000
 AJL  C21  C20  C19  121.06  3.000
 AJL  H22  C21  C20  120.01  3.000
 AJL  H22  C21  C17  120.84  3.000
 AJL  C20  C21  C17  119.15  3.000
 AJL  C2   O1   C10  118.13  3.000
 AJL  C3   O2   C11  117.98  3.000
 AJL  H13  C12  O3   122.22  3.000
 AJL  H13  C12  N1   111.86  3.000
 AJL  O3   C12  N1   125.91  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
 AJL  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 AJL  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 AJL  CONST_03  C20  C21  C17  C14   180.00   0.0  0
 AJL  CONST_04  C18  C16  C17  C14   180.00   0.0  0
 AJL  CONST_05  N2   C16  C17  C14     0.00   0.0  0
 AJL  CONST_06  C16  N2   C15  C14     0.00   0.0  0
 AJL  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 AJL  CONST_08  C2   C1   C6   C5      0.00   0.0  0
 AJL  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 AJL  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 AJL  CONST_11  C21  C17  C16  N2    180.00   0.0  0
 AJL  CONST_12  C19  C18  C16  N2    180.00   0.0  0
 AJL  CONST_13  C17  C14  C15  N2      0.00   0.0  0
 AJL  CONST_14  C21  C17  C14  C15   180.00   0.0  0
 AJL  CONST_15  C16  C17  C14  C15     0.00   0.0  0
 AJL  CONST_16  C17  C16  N2   C15     0.00   0.0  0
 AJL  CONST_17  C18  C16  N2   C15   180.00   0.0  0
 AJL  CONST_18  C20  C21  C17  C16     0.00   0.0  0
 AJL  CONST_19  C20  C19  C18  C16     0.00   0.0  0
 AJL  CONST_20  C19  C20  C21  C17     0.00   0.0  0
 AJL  CONST_21  C19  C18  C16  C17     0.00   0.0  0
 AJL  CONST_22  C21  C20  C19  C18     0.00   0.0  0
 AJL  CONST_23  C21  C17  C16  C18     0.00   0.0  0
 AJL  CONST_24  O1   C2   C3   C4    180.00   0.0  0
 AJL  CONST_25  O2   C3   C4   C5    180.00   0.0  0
 AJL  CONST_26  O1   C2   C1   C6    180.00   0.0  0
 AJL  CONST_27  C21  C17  C14  C13     0.00   0.0  0
 AJL  CONST_28  C16  C17  C14  C13   180.00   0.0  0
 AJL  CONST_29  N2   C15  C14  C13   180.00   0.0  0
 AJL  CONST_30  O2   C3   C2   C1    180.00   0.0  0
 AJL  CONST_31  H22  C21  C17  C14     0.00   0.0  0
 AJL  CONST_32  H16  N2   C15  C14   180.00   0.0  0
 AJL  CONST_33  H17  C1   C6   C5    180.00   0.0  0
 AJL  CONST_34  H1   C4   C5   C6    180.00   0.0  0
 AJL  CONST_35  H19  C18  C16  N2      0.00   0.0  0
 AJL  CONST_36  H20  C19  C18  C16   180.00   0.0  0
 AJL  CONST_37  H18  C15  N2   C16   180.00   0.0  0
 AJL  CONST_38  H21  C20  C21  C17   180.00   0.0  0
 AJL  CONST_39  O3   C12  N1   C7    180.00   0.0  0
 AJL  CONST_40  O3   C12  N1   C8      0.00   0.0  0
 AJL  Var_01    C8   C9   C6   C5    -20.00  30.0  1
 AJL  Var_02    N1   C8   C9   C6     47.74  30.0  1
 AJL  Var_03    C9   C8   N1   C7    -63.87  30.0  1
 AJL  Var_04    C17  C14  C13  C7     89.78  30.0  2
 AJL  Var_05    C2   C3   O2   C11   177.88  30.0  2
 AJL  Var_06    C3   C2   O1   C10  -179.02  30.0  2
 AJL  Var_07    H2   C11  O2   C3   -179.33  30.0  3
 AJL  Var_08    H10  C10  O1   C2    178.52  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
 AJL  chir_01  C7  C5  N1  C13  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
 AJL  plan-1  C14  0.020
 AJL  plan-1  C13  0.020
 AJL  plan-1  N2   0.020
 AJL  plan-1  C15  0.020
 AJL  plan-1  C16  0.020
 AJL  plan-1  C17  0.020
 AJL  plan-1  C18  0.020
 AJL  plan-1  C19  0.020
 AJL  plan-1  C20  0.020
 AJL  plan-1  C21  0.020
 AJL  plan-1  H16  0.020
 AJL  plan-1  H18  0.020
 AJL  plan-1  H19  0.020
 AJL  plan-1  H20  0.020
 AJL  plan-1  H21  0.020
 AJL  plan-1  H22  0.020
 AJL  plan-2  C4   0.020
 AJL  plan-2  C5   0.020
 AJL  plan-2  C6   0.020
 AJL  plan-2  C7   0.020
 AJL  plan-2  C9   0.020
 AJL  plan-2  C3   0.020
 AJL  plan-2  C1   0.020
 AJL  plan-2  C2   0.020
 AJL  plan-2  O1   0.020
 AJL  plan-2  O2   0.020
 AJL  plan-2  H1   0.020
 AJL  plan-2  H17  0.020
 AJL  plan-3  C7   0.020
 AJL  plan-3  C8   0.020
 AJL  plan-3  N1   0.020
 AJL  plan-3  O3   0.020
 AJL  plan-3  H13  0.020
 AJL  plan-3  C12  0.020

