# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:14:40 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
#
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
 JZJ  JZJ  (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline  ligand  38  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JZJ
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
 JZJ  N1   N   NH1   0  -0.617   3.8916   1.5571  -0.4896
 JZJ  N3   N   N     0  -0.469   0.4994   0.3453  -0.4340
 JZJ  C4   C   CR5   0   0.444   1.6271   0.8673  -0.0305
 JZJ  C5   C   CR6   0   0.045   5.7853   0.0018  -0.3843
 JZJ  C6   C   CR6   0   0.080   5.0078  -0.8487   0.3988
 JZJ  C7   C   CR16  0  -0.289   7.1356  -0.2854  -0.5765
 JZJ  C8   C   CR16  0  -0.305   5.5998  -1.9706   0.9787
 JZJ  C10  C   CR16  0  -0.259   6.9431  -2.2490   0.7882
 JZJ  C13  C   CR6   0   0.043  -1.9046   0.7235   0.0028
 JZJ  C15  C   CR16  0  -0.307  -2.2810  -0.3058  -0.8611
 JZJ  C17  C   CR16  0  -0.210  -3.6154  -0.6141  -1.0757
 JZJ  C18  C   CR6   0  -0.133  -4.5950   0.1146  -0.4185
 JZJ  C14  C   CR16  0  -0.337  -2.9137   1.4393   0.6506
 JZJ  C16  C   CR16  0  -0.206  -4.2513   1.1434   0.4473
 JZJ  C11  C   CR5   0   0.139  -0.4937   1.0329   0.2137
 JZJ  N2   N   NR15  0  -0.602   1.4090   1.8667   0.8517
 JZJ  C12  C   CR15  0  -0.108   0.0648   1.9915   1.0213
 JZJ  C1   C   CH1   0  -0.166   2.9954   0.4148  -0.4156
 JZJ  C2   C   CH2   0  -0.336   5.1738   1.1953  -1.0665
 JZJ  C3   C   CH2   0  -0.468   3.5503  -0.5561   0.6272
 JZJ  C9   C   CR16  0  -0.261   7.7170  -1.3999   0.0045
 JZJ  HN1  H   HNH1  0   0.365   3.4800   2.2772  -1.0707
 JZJ  H7   H   HCR6  0   0.247   7.7371   0.3759  -1.1900
 JZJ  H8   H   HCR6  0   0.246   4.9935  -2.6350   1.5840
 JZJ  H10  H   HCR6  0   0.252   7.3854  -3.1246   1.2455
 JZJ  H15  H   HCR6  0   0.260  -1.5210  -0.8772  -1.3769
 JZJ  H17  H   HCR6  0   0.278  -3.8751  -1.4189  -1.7506
 JZJ  H14  H   HCR6  0   0.254  -2.6663   2.2473   1.3275
 JZJ  H16  H   HCR6  0   0.279  -5.0092   1.7170   0.9638
 JZJ  HN2  H   HNR5  0   0.419   2.1203   2.4296   1.2932
 JZJ  H12  H   HCR5  0   0.290  -0.3614   2.7339   1.6748
 JZJ  H1   H   HCH1  0   0.240   2.9025  -0.1169  -1.3753
 JZJ  H2   H   HCH2  0   0.228   5.0918   0.9692  -2.1410
 JZJ  H2A  H   HCH2  0   0.254   5.8474   2.0511  -0.9836
 JZJ  H3   H   HCH2  0   0.256   2.9699  -1.4808   0.6096
 JZJ  H3A  H   HCH2  0   0.254   3.4177  -0.1244   1.6243
 JZJ  H9   H   HCR6  0   0.252   8.7676  -1.6072  -0.1527
 JZJ  BR   BR  BR    0  -0.053  -6.4164  -0.2961  -0.7042

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
 JZJ  N1   C1   single    1.454  0.020  1.454
 JZJ  N1   C2   single    1.452  0.020  1.452
 JZJ  N3   C4   aromatic  1.307  0.020  1.307
 JZJ  N3   C11  aromatic  1.371  0.020  1.371
 JZJ  C4   N2   aromatic  1.351  0.020  1.351
 JZJ  C4   C1   single    1.492  0.020  1.492
 JZJ  C5   C6   aromatic  1.393  0.020  1.393
 JZJ  C5   C7   aromatic  1.394  0.020  1.394
 JZJ  C5   C2   single    1.505  0.020  1.505
 JZJ  C6   C8   aromatic  1.395  0.020  1.395
 JZJ  C6   C3   single    1.504  0.020  1.504
 JZJ  C7   C9   aromatic  1.385  0.020  1.385
 JZJ  C8   C10  aromatic  1.385  0.020  1.385
 JZJ  C10  C9   aromatic  1.391  0.020  1.391
 JZJ  C13  C15  aromatic  1.396  0.020  1.396
 JZJ  C13  C14  aromatic  1.397  0.020  1.397
 JZJ  C13  C11  single    1.460  0.020  1.460
 JZJ  C15  C17  aromatic  1.386  0.020  1.386
 JZJ  C17  C18  aromatic  1.387  0.020  1.387
 JZJ  BR   C18  single    1.889  0.020  1.889
 JZJ  C18  C16  aromatic  1.388  0.020  1.388
 JZJ  C14  C16  aromatic  1.385  0.020  1.385
 JZJ  C11  C12  aromatic  1.372  0.020  1.372
 JZJ  N2   C12  aromatic  1.361  0.020  1.361
 JZJ  C1   C3   single    1.529  0.020  1.529
 JZJ  N1   HN1  single    0.890  0.020  1.040
 JZJ  C7   H7   single    0.930  0.020  1.080
 JZJ  C8   H8   single    0.930  0.020  1.080
 JZJ  C10  H10  single    0.930  0.020  1.080
 JZJ  C15  H15  single    0.930  0.020  1.080
 JZJ  C17  H17  single    0.930  0.020  1.080
 JZJ  C14  H14  single    0.930  0.020  1.080
 JZJ  C16  H16  single    0.930  0.020  1.080
 JZJ  N2   HN2  single    0.860  0.020  1.020
 JZJ  C12  H12  single    0.930  0.020  1.080
 JZJ  C1   H1   single    0.970  0.020  1.090
 JZJ  C2   H2   single    0.970  0.020  1.090
 JZJ  C2   H2A  single    0.970  0.020  1.090
 JZJ  C3   H3   single    0.970  0.020  1.090
 JZJ  C3   H3A  single    0.970  0.020  1.090
 JZJ  C9   H9   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
 JZJ  HN1  N1   C2   107.95  3.000
 JZJ  HN1  N1   C1   109.72  3.000
 JZJ  C2   N1   C1   111.65  3.000
 JZJ  C11  N3   C4   106.20  3.000
 JZJ  C1   C4   N2   122.76  3.000
 JZJ  C1   C4   N3   126.21  3.000
 JZJ  N2   C4   N3   110.97  3.000
 JZJ  C2   C5   C7   119.64  3.000
 JZJ  C2   C5   C6   120.82  3.000
 JZJ  C7   C5   C6   119.50  3.000
 JZJ  C3   C6   C8   120.31  3.000
 JZJ  C3   C6   C5   120.49  3.000
 JZJ  C8   C6   C5   119.20  3.000
 JZJ  H7   C7   C9   119.69  3.000
 JZJ  H7   C7   C5   119.33  3.000
 JZJ  C9   C7   C5   120.97  3.000
 JZJ  H8   C8   C10  119.74  3.000
 JZJ  H8   C8   C6   119.19  3.000
 JZJ  C10  C8   C6   121.08  3.000
 JZJ  H10  C10  C9   120.30  3.000
 JZJ  H10  C10  C8   120.06  3.000
 JZJ  C9   C10  C8   119.63  3.000
 JZJ  C11  C13  C14  121.52  3.000
 JZJ  C11  C13  C15  120.43  3.000
 JZJ  C14  C13  C15  118.05  3.000
 JZJ  H15  C15  C17  119.02  3.000
 JZJ  H15  C15  C13  119.68  3.000
 JZJ  C17  C15  C13  121.30  3.000
 JZJ  H17  C17  C18  121.14  3.000
 JZJ  H17  C17  C15  119.54  3.000
 JZJ  C18  C17  C15  119.33  3.000
 JZJ  C16  C18  BR   119.63  3.000
 JZJ  C16  C18  C17  120.69  3.000
 JZJ  BR   C18  C17  119.69  3.000
 JZJ  H14  C14  C16  118.15  3.000
 JZJ  H14  C14  C13  120.49  3.000
 JZJ  C16  C14  C13  121.35  3.000
 JZJ  H16  C16  C14  119.56  3.000
 JZJ  H16  C16  C18  121.16  3.000
 JZJ  C14  C16  C18  119.28  3.000
 JZJ  C12  C11  C13  128.79  3.000
 JZJ  C12  C11  N3   109.49  3.000
 JZJ  C13  C11  N3   121.72  3.000
 JZJ  HN2  N2   C12  126.22  3.000
 JZJ  HN2  N2   C4   125.78  3.000
 JZJ  C12  N2   C4   107.99  3.000
 JZJ  H12  C12  N2   121.99  3.000
 JZJ  H12  C12  C11  132.65  3.000
 JZJ  N2   C12  C11  105.35  3.000
 JZJ  H1   C1   C3   108.56  3.000
 JZJ  H1   C1   C4   107.11  3.000
 JZJ  C3   C1   C4   110.45  3.000
 JZJ  H1   C1   N1   112.77  3.000
 JZJ  C3   C1   N1   108.06  3.000
 JZJ  C4   C1   N1   109.89  3.000
 JZJ  H2A  C2   H2   106.31  3.000
 JZJ  H2A  C2   C5   109.67  3.000
 JZJ  H2   C2   C5   108.05  3.000
 JZJ  H2A  C2   N1   108.62  3.000
 JZJ  H2   C2   N1   111.91  3.000
 JZJ  C5   C2   N1   112.11  3.000
 JZJ  H3A  C3   H3   106.51  3.000
 JZJ  H3A  C3   C1   109.08  3.000
 JZJ  H3   C3   C1   109.51  3.000
 JZJ  H3A  C3   C6   109.42  3.000
 JZJ  H3   C3   C6   110.36  3.000
 JZJ  C1   C3   C6   111.82  3.000
 JZJ  H9   C9   C10  120.33  3.000
 JZJ  H9   C9   C7   120.05  3.000
 JZJ  C10  C9   C7   119.62  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
 JZJ  CONST_01  C12  N2   C4   N3     0.00   0.0  0
 JZJ  CONST_02  C15  C13  C11  N3     0.00   0.0  0
 JZJ  CONST_03  C14  C13  C11  N3   180.00   0.0  0
 JZJ  CONST_04  N2   C12  C11  N3     0.00   0.0  0
 JZJ  CONST_05  C13  C11  N3   C4   180.00   0.0  0
 JZJ  CONST_06  C12  C11  N3   C4     0.00   0.0  0
 JZJ  CONST_07  C11  C12  N2   C4     0.00   0.0  0
 JZJ  CONST_08  C10  C8   C6   C5     0.00   0.0  0
 JZJ  CONST_09  C10  C9   C7   C5     0.00   0.0  0
 JZJ  CONST_10  C9   C7   C5   C6     0.00   0.0  0
 JZJ  CONST_11  C9   C10  C8   C6     0.00   0.0  0
 JZJ  CONST_12  C8   C6   C5   C7     0.00   0.0  0
 JZJ  CONST_13  C8   C10  C9   C7     0.00   0.0  0
 JZJ  CONST_14  C18  C17  C15  C13    0.00   0.0  0
 JZJ  CONST_15  C18  C16  C14  C13    0.00   0.0  0
 JZJ  CONST_16  N2   C12  C11  C13  180.00   0.0  0
 JZJ  CONST_17  C16  C14  C13  C15    0.00   0.0  0
 JZJ  CONST_18  C12  C11  C13  C15  180.00   0.0  0
 JZJ  CONST_19  C16  C18  C17  C15    0.00   0.0  0
 JZJ  CONST_20  C14  C13  C15  C17    0.00   0.0  0
 JZJ  CONST_21  C11  C13  C15  C17  180.00   0.0  0
 JZJ  CONST_22  C14  C16  C18  C17    0.00   0.0  0
 JZJ  CONST_23  C12  C11  C13  C14    0.00   0.0  0
 JZJ  CONST_24  C11  C13  C14  C16  180.00   0.0  0
 JZJ  CONST_25  N2   C4   N3   C11    0.00   0.0  0
 JZJ  CONST_26  C1   C4   N3   C11  180.00   0.0  0
 JZJ  CONST_27  C1   C4   N2   C12  180.00   0.0  0
 JZJ  CONST_28  BR   C18  C17  C15  180.00   0.0  0
 JZJ  CONST_29  C14  C16  C18  BR   180.00   0.0  0
 JZJ  CONST_30  HN2  N2   C4   N3   180.00   0.0  0
 JZJ  CONST_31  H12  C12  C11  N3   180.00   0.0  0
 JZJ  CONST_32  H8   C8   C6   C5   180.00   0.0  0
 JZJ  CONST_33  H9   C9   C7   C5   180.00   0.0  0
 JZJ  CONST_34  H7   C7   C5   C6   180.00   0.0  0
 JZJ  CONST_35  H10  C10  C8   C6   180.00   0.0  0
 JZJ  CONST_36  H17  C17  C15  C13  180.00   0.0  0
 JZJ  CONST_37  H16  C16  C14  C13  180.00   0.0  0
 JZJ  CONST_38  H14  C14  C13  C15  180.00   0.0  0
 JZJ  CONST_39  H15  C15  C17  C18  180.00   0.0  0
 JZJ  Var_01    C6   C5   C2   N1    17.94  30.0  1
 JZJ  Var_02    C1   C3   C6   C5    18.87  30.0  1
 JZJ  Var_03    C1   N1   C2   C5   -51.61  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
 JZJ  chir_01  C1  N1  C4  C3  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
 JZJ  plan-1  N3   0.020
 JZJ  plan-1  C4   0.020
 JZJ  plan-1  C13  0.020
 JZJ  plan-1  C11  0.020
 JZJ  plan-1  N2   0.020
 JZJ  plan-1  C12  0.020
 JZJ  plan-1  C1   0.020
 JZJ  plan-1  HN2  0.020
 JZJ  plan-1  H12  0.020
 JZJ  plan-2  C13  0.020
 JZJ  plan-2  C15  0.020
 JZJ  plan-2  C17  0.020
 JZJ  plan-2  C18  0.020
 JZJ  plan-2  C14  0.020
 JZJ  plan-2  C16  0.020
 JZJ  plan-2  C11  0.020
 JZJ  plan-2  H15  0.020
 JZJ  plan-2  H17  0.020
 JZJ  plan-2  H14  0.020
 JZJ  plan-2  H16  0.020
 JZJ  plan-2  BR   0.020
 JZJ  plan-3  C5   0.020
 JZJ  plan-3  C6   0.020
 JZJ  plan-3  C7   0.020
 JZJ  plan-3  C8   0.020
 JZJ  plan-3  C10  0.020
 JZJ  plan-3  C2   0.020
 JZJ  plan-3  C3   0.020
 JZJ  plan-3  C9   0.020
 JZJ  plan-3  H7   0.020
 JZJ  plan-3  H8   0.020
 JZJ  plan-3  H10  0.020
 JZJ  plan-3  H9   0.020

