# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 21:41:22 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (1S)-1-[3-(1H-indol-3-yl)propyl]-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](CCCc3c[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
 AJX  AJX  (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde  ligand  54  28  .  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_AJX
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
 AJX  C4   C  CR16  0  -0.435  -3.0728   1.0620   0.4741
 AJX  C14  C  CH2   0  -0.423   1.4519   0.6248   0.2564
 AJX  C5   C  CR6   0   0.120  -2.3597  -0.1374   0.3588
 AJX  C6   C  CR6   0   0.033  -2.9790  -1.2515  -0.1801
 AJX  C11  C  CH3   0  -0.438  -4.5525   3.4443   0.6579
 AJX  C7   C  CH1   0  -0.172  -0.9160  -0.1655   0.8115
 AJX  C8   C  CH2   0  -0.337  -0.7588  -2.4060  -0.1813
 AJX  C9   C  CH2   0  -0.493  -2.2642  -2.5717  -0.3039
 AJX  C10  C  CH3   0  -0.438  -6.9795  -0.8981  -1.4420
 AJX  C13  C  CH2   0  -0.417  -0.0193   0.6515  -0.1290
 AJX  N1   N  NT    0  -0.408  -0.4612  -1.5372   0.9384
 AJX  N2   N  NR15  0  -0.687   5.7766   2.0654   0.4787
 AJX  C3   C  CR6   0   0.315  -4.3868   1.1597   0.0627
 AJX  C1   C  CR16  0  -0.431  -4.3127  -1.1546  -0.5968
 AJX  C15  C  CH2   0  -0.528   2.2966   1.5332  -0.6394
 AJX  C16  C  CR5   0   0.027   3.7514   1.4991  -0.3062
 AJX  C17  C  CR15  0  -0.096   4.4778   2.4683   0.3256
 AJX  C18  C  CR56  0   0.353   5.9259   0.8189  -0.0521
 AJX  C19  C  CR56  0   0.025   4.6664   0.4241  -0.5580
 AJX  C2   C  CR6   0   0.312  -5.0221   0.0243  -0.4851
 AJX  C20  C  CR16  0  -0.306   7.0520   0.0013  -0.1432
 AJX  C21  C  CR16  0  -0.285   6.8997  -1.2285  -0.7545
 AJX  C22  C  CR16  0  -0.269   5.6579  -1.6404  -1.2673
 AJX  C23  C  CR16  0  -0.377   4.5451  -0.8272  -1.1739
 AJX  O1   O  O2    0  -0.465  -6.3041   0.1975  -0.8594
 AJX  O2   O  O2    0  -0.466  -5.1446   2.2705   0.1419
 AJX  O3   O  O     0  -0.493   0.4573  -3.1353   2.2806
 AJX  H1   H  HCR6  0   0.275  -2.5745   1.9215   0.9048
 AJX  H2   H  HCH2  0   0.223   1.5709   0.9394   1.2983
 AJX  H3   H  HCH2  0   0.227   1.8328  -0.3980   0.1994
 AJX  H4   H  HCH3  0   0.227  -4.2300   3.3200   1.6953
 AJX  H5   H  HCH3  0   0.227  -3.6950   3.7664   0.0606
 AJX  H6   H  HCH3  0   0.260  -5.3152   4.2179   0.6194
 AJX  H7   H  HCH1  0   0.268  -0.8557   0.2869   1.8066
 AJX  H8   H  HCH2  0   0.271  -0.2675  -3.3648  -0.0350
 AJX  H9   H  HCH2  0   0.257  -0.3483  -1.9669  -1.0944
 AJX  H10  H  HCH2  0   0.253  -2.6200  -3.2555   0.4728
 AJX  H11  H  HCH2  0   0.253  -2.5019  -3.0411  -1.2608
 AJX  H12  H  HCH3  0   0.228  -6.4956  -1.2324  -2.3635
 AJX  H13  H  HCH3  0   0.227  -7.0517  -1.7471  -0.7570
 AJX  H14  H  HCH3  0   0.260  -7.9827  -0.5525  -1.6786
 AJX  H15  H  H     0   0.194   0.1809  -1.2021   2.8357
 AJX  H16  H  HCH2  0   0.242  -0.3797   1.6837  -0.1192
 AJX  H17  H  HCH2  0   0.231  -0.1467   0.3025  -1.1584
 AJX  H18  H  HNR5  0   0.406   6.5021   2.6105   0.9125
 AJX  H19  H  HCR6  0   0.275  -4.7809  -2.0360  -1.0165
 AJX  H20  H  HCH2  0   0.228   2.1484   1.2392  -1.6842
 AJX  H21  H  HCH2  0   0.237   1.9299   2.5601  -0.5587
 AJX  H22  H  HCR5  0   0.278   4.1609   3.4365   0.6813
 AJX  H23  H  HCR6  0   0.257   8.0110   0.3184   0.2468
 AJX  H24  H  HCR6  0   0.247   7.7546  -1.8866  -0.8424
 AJX  H25  H  HCR6  0   0.244   5.5769  -2.6095  -1.7430
 AJX  H26  H  HCR6  0   0.237   3.5936  -1.1557  -1.5750
 AJX  C12  C  C1    0   0.249   0.0873  -1.9919   2.0739

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
 AJX  C10  O1   single    1.413  0.020  1.413
 AJX  O1   C2   single    1.347  0.020  1.347
 AJX  O2   C3   single    1.347  0.020  1.347
 AJX  O2   C11  single    1.412  0.020  1.412
 AJX  C2   C1   aromatic  1.380  0.020  1.380
 AJX  C2   C3   aromatic  1.412  0.020  1.412
 AJX  C1   C6   aromatic  1.401  0.020  1.401
 AJX  C3   C4   aromatic  1.380  0.020  1.380
 AJX  C4   C5   aromatic  1.400  0.020  1.400
 AJX  C6   C5   aromatic  1.384  0.020  1.384
 AJX  C6   C9   single    1.506  0.020  1.506
 AJX  C5   C7   single    1.513  0.020  1.513
 AJX  C9   C8   single    1.519  0.020  1.519
 AJX  C7   C13  single    1.535  0.020  1.535
 AJX  C7   N1   single    1.451  0.020  1.451
 AJX  C8   N1   single    1.448  0.020  1.448
 AJX  C13  C14  single    1.521  0.020  1.521
 AJX  N1   C12  single    1.341  0.020  1.341
 AJX  C14  C15  single    1.530  0.020  1.530
 AJX  C12  O3   double    1.219  0.020  1.219
 AJX  C15  C16  single    1.493  0.020  1.493
 AJX  C16  C17  aromatic  1.366  0.020  1.366
 AJX  C16  C19  aromatic  1.434  0.020  1.434
 AJX  C17  N2   aromatic  1.368  0.020  1.368
 AJX  C19  C23  aromatic  1.400  0.020  1.400
 AJX  C19  C18  aromatic  1.414  0.020  1.414
 AJX  C23  C22  aromatic  1.381  0.020  1.381
 AJX  N2   C18  aromatic  1.363  0.020  1.363
 AJX  C18  C20  aromatic  1.395  0.020  1.395
 AJX  C22  C21  aromatic  1.405  0.020  1.405
 AJX  C20  C21  aromatic  1.382  0.020  1.382
 AJX  C4   H1   single    0.930  0.020  1.080
 AJX  C14  H2   single    0.970  0.020  1.090
 AJX  C14  H3   single    0.970  0.020  1.090
 AJX  C11  H4   single    0.970  0.020  1.090
 AJX  C11  H5   single    0.970  0.020  1.090
 AJX  C11  H6   single    0.970  0.020  1.090
 AJX  C7   H7   single    0.970  0.020  1.090
 AJX  C8   H8   single    0.970  0.020  1.090
 AJX  C8   H9   single    0.970  0.020  1.090
 AJX  C9   H10  single    0.970  0.020  1.090
 AJX  C9   H11  single    0.970  0.020  1.090
 AJX  C10  H12  single    0.970  0.020  1.090
 AJX  C10  H13  single    0.970  0.020  1.090
 AJX  C10  H14  single    0.970  0.020  1.090
 AJX  C12  H15  single    0.930  0.020  1.080
 AJX  C13  H16  single    0.970  0.020  1.090
 AJX  C13  H17  single    0.970  0.020  1.090
 AJX  N2   H18  single    0.860  0.020  1.020
 AJX  C1   H19  single    0.930  0.020  1.080
 AJX  C15  H20  single    0.970  0.020  1.090
 AJX  C15  H21  single    0.970  0.020  1.090
 AJX  C17  H22  single    0.930  0.020  1.080
 AJX  C20  H23  single    0.930  0.020  1.080
 AJX  C21  H24  single    0.930  0.020  1.080
 AJX  C22  H25  single    0.930  0.020  1.080
 AJX  C23  H26  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
 AJX  H1   C4   C3   120.03  3.000
 AJX  H1   C4   C5   118.57  3.000
 AJX  C3   C4   C5   121.39  3.000
 AJX  H3   C14  H2   106.30  3.000
 AJX  H3   C14  C15  109.43  3.000
 AJX  H2   C14  C15  109.06  3.000
 AJX  H3   C14  C13  109.89  3.000
 AJX  H2   C14  C13  109.95  3.000
 AJX  C15  C14  C13  112.04  3.000
 AJX  C7   C5   C6   121.90  3.000
 AJX  C7   C5   C4   118.50  3.000
 AJX  C6   C5   C4   119.59  3.000
 AJX  C1   C6   C9   119.21  3.000
 AJX  C9   C6   C5   121.68  3.000
 AJX  C1   C6   C5   119.10  3.000
 AJX  H6   C11  H5   108.74  3.000
 AJX  H6   C11  H4   108.75  3.000
 AJX  H5   C11  H4   108.68  3.000
 AJX  H6   C11  O2   106.53  3.000
 AJX  H5   C11  O2   111.97  3.000
 AJX  H4   C11  O2   112.07  3.000
 AJX  H7   C7   N1   107.09  3.000
 AJX  H7   C7   C13  107.75  3.000
 AJX  N1   C7   C13  111.94  3.000
 AJX  H7   C7   C5   108.48  3.000
 AJX  N1   C7   C5   110.05  3.000
 AJX  C13  C7   C5   111.35  3.000
 AJX  H9   C8   H8   107.27  3.000
 AJX  H9   C8   N1   109.13  3.000
 AJX  H8   C8   N1   109.40  3.000
 AJX  H9   C8   C9   110.40  3.000
 AJX  H8   C8   C9   111.25  3.000
 AJX  N1   C8   C9   109.35  3.000
 AJX  H11  C9   H10  106.41  3.000
 AJX  H11  C9   C8   109.46  3.000
 AJX  H10  C9   C8   109.45  3.000
 AJX  H11  C9   C6   110.21  3.000
 AJX  H10  C9   C6   109.58  3.000
 AJX  C8   C9   C6   111.59  3.000
 AJX  H14  C10  H13  108.80  3.000
 AJX  H14  C10  H12  108.80  3.000
 AJX  H13  C10  H12  108.66  3.000
 AJX  H14  C10  O1   106.52  3.000
 AJX  H13  C10  O1   112.05  3.000
 AJX  H12  C10  O1   111.91  3.000
 AJX  H17  C13  H16  105.73  3.000
 AJX  H17  C13  C7   109.79  3.000
 AJX  H16  C13  C7   107.72  3.000
 AJX  H17  C13  C14  110.20  3.000
 AJX  H16  C13  C14  109.46  3.000
 AJX  C7   C13  C14  113.61  3.000
 AJX  C12  N1   C8   122.38  3.000
 AJX  C12  N1   C7   121.54  3.000
 AJX  C8   N1   C7   115.80  3.000
 AJX  H18  N2   C18  125.77  3.000
 AJX  H18  N2   C17  124.98  3.000
 AJX  C18  N2   C17  109.25  3.000
 AJX  O2   C3   C2   115.65  3.000
 AJX  C2   C3   C4   119.15  3.000
 AJX  O2   C3   C4   125.20  3.000
 AJX  H19  C1   C2   120.29  3.000
 AJX  H19  C1   C6   118.09  3.000
 AJX  C2   C1   C6   121.62  3.000
 AJX  H21  C15  H20  106.09  3.000
 AJX  H21  C15  C16  109.38  3.000
 AJX  H20  C15  C16  109.79  3.000
 AJX  H21  C15  C14  109.22  3.000
 AJX  H20  C15  C14  108.93  3.000
 AJX  C16  C15  C14  113.19  3.000
 AJX  C19  C16  C17  105.89  3.000
 AJX  C19  C16  C15  126.86  3.000
 AJX  C17  C16  C15  127.24  3.000
 AJX  H22  C17  C16  129.26  3.000
 AJX  H22  C17  N2   120.40  3.000
 AJX  C16  C17  N2   110.34  3.000
 AJX  C20  C18  C19  122.16  3.000
 AJX  C20  C18  N2   130.55  3.000
 AJX  C19  C18  N2   107.29  3.000
 AJX  C23  C19  C18  118.97  3.000
 AJX  C18  C19  C16  107.24  3.000
 AJX  C23  C19  C16  133.79  3.000
 AJX  O1   C2   C1   125.21  3.000
 AJX  C1   C2   C3   119.15  3.000
 AJX  O1   C2   C3   115.65  3.000
 AJX  H23  C20  C21  121.17  3.000
 AJX  H23  C20  C18  121.33  3.000
 AJX  C21  C20  C18  117.50  3.000
 AJX  H24  C21  C22  119.35  3.000
 AJX  H24  C21  C20  119.34  3.000
 AJX  C22  C21  C20  121.31  3.000
 AJX  H25  C22  C23  119.76  3.000
 AJX  H25  C22  C21  119.26  3.000
 AJX  C23  C22  C21  120.98  3.000
 AJX  H26  C23  C22  120.26  3.000
 AJX  H26  C23  C19  120.66  3.000
 AJX  C22  C23  C19  119.08  3.000
 AJX  C2   O1   C10  118.03  3.000
 AJX  C3   O2   C11  118.10  3.000
 AJX  H15  C12  O3   121.97  3.000
 AJX  H15  C12  N1   112.18  3.000
 AJX  O3   C12  N1   125.85  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
 AJX  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 AJX  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 AJX  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 AJX  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 AJX  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 AJX  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 AJX  CONST_07  C19  C16  C17  N2      0.00   0.0  0
 AJX  CONST_08  C16  C19  C18  N2      0.00   0.0  0
 AJX  CONST_09  C23  C19  C18  N2    180.00   0.0  0
 AJX  CONST_10  C21  C20  C18  N2    180.00   0.0  0
 AJX  CONST_11  C18  N2   C17  C16     0.00   0.0  0
 AJX  CONST_12  C22  C23  C19  C16   180.00   0.0  0
 AJX  CONST_13  C20  C18  C19  C16   180.00   0.0  0
 AJX  CONST_14  C23  C19  C16  C17   180.00   0.0  0
 AJX  CONST_15  C18  C19  C16  C17     0.00   0.0  0
 AJX  CONST_16  C19  C18  N2   C17     0.00   0.0  0
 AJX  CONST_17  C20  C18  N2   C17   180.00   0.0  0
 AJX  CONST_18  C22  C23  C19  C18     0.00   0.0  0
 AJX  CONST_19  C22  C21  C20  C18     0.00   0.0  0
 AJX  CONST_20  C21  C22  C23  C19     0.00   0.0  0
 AJX  CONST_21  C21  C20  C18  C19     0.00   0.0  0
 AJX  CONST_22  C23  C19  C18  C20     0.00   0.0  0
 AJX  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 AJX  CONST_24  O1   C2   C3   C4    180.00   0.0  0
 AJX  CONST_25  O2   C3   C4   C5    180.00   0.0  0
 AJX  CONST_26  O1   C2   C1   C6    180.00   0.0  0
 AJX  CONST_27  C15  C16  C17  N2    180.00   0.0  0
 AJX  CONST_28  O2   C3   C2   C1    180.00   0.0  0
 AJX  CONST_29  C23  C19  C16  C15     0.00   0.0  0
 AJX  CONST_30  C18  C19  C16  C15   180.00   0.0  0
 AJX  CONST_31  H19  C1   C6   C5    180.00   0.0  0
 AJX  CONST_32  H1   C4   C5   C6    180.00   0.0  0
 AJX  CONST_33  H23  C20  C18  N2      0.00   0.0  0
 AJX  CONST_34  H18  N2   C17  C16   180.00   0.0  0
 AJX  CONST_35  H26  C23  C19  C16     0.00   0.0  0
 AJX  CONST_36  H22  C17  N2   C18   180.00   0.0  0
 AJX  CONST_37  H24  C21  C20  C18   180.00   0.0  0
 AJX  CONST_38  H25  C22  C23  C19   180.00   0.0  0
 AJX  CONST_39  O3   C12  N1   C7    180.00   0.0  0
 AJX  CONST_40  O3   C12  N1   C8      0.00   0.0  0
 AJX  Var_01    C8   C9   C6   C5    -17.22  30.0  1
 AJX  Var_02    N1   C8   C9   C6     45.61  30.0  1
 AJX  Var_03    C9   C8   N1   C7    -65.02  30.0  1
 AJX  Var_04    C17  C16  C15  C14  -106.32  30.0  2
 AJX  Var_05    C2   C3   O2   C11  -178.78  30.0  2
 AJX  Var_06    C1   C2   O1   C10    -1.51  30.0  2
 AJX  Var_07    C15  C14  C13  C7   -175.69  30.0  3
 AJX  Var_08    C16  C15  C14  C13  -178.49  30.0  3
 AJX  Var_09    H4   C11  O2   C3    -62.23  30.0  3
 AJX  Var_10    H12  C10  O1   C2    -60.62  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
 AJX  chir_01  C7  C5  C13  N1  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
 AJX  plan-1  N2   0.020
 AJX  plan-1  C15  0.020
 AJX  plan-1  C16  0.020
 AJX  plan-1  C17  0.020
 AJX  plan-1  C18  0.020
 AJX  plan-1  C19  0.020
 AJX  plan-1  C20  0.020
 AJX  plan-1  C21  0.020
 AJX  plan-1  C22  0.020
 AJX  plan-1  C23  0.020
 AJX  plan-1  H18  0.020
 AJX  plan-1  H22  0.020
 AJX  plan-1  H23  0.020
 AJX  plan-1  H24  0.020
 AJX  plan-1  H25  0.020
 AJX  plan-1  H26  0.020
 AJX  plan-2  C4   0.020
 AJX  plan-2  C5   0.020
 AJX  plan-2  C6   0.020
 AJX  plan-2  C7   0.020
 AJX  plan-2  C9   0.020
 AJX  plan-2  C3   0.020
 AJX  plan-2  C1   0.020
 AJX  plan-2  C2   0.020
 AJX  plan-2  O1   0.020
 AJX  plan-2  O2   0.020
 AJX  plan-2  H1   0.020
 AJX  plan-2  H19  0.020
 AJX  plan-3  C7   0.020
 AJX  plan-3  C8   0.020
 AJX  plan-3  N1   0.020
 AJX  plan-3  O3   0.020
 AJX  plan-3  H15  0.020
 AJX  plan-3  C12  0.020

