# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:23:49 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12
#
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
 7XJ  7XJ  1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea  ligand  38  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XJ
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
 7XJ  C4   C  CR66  0   0.241  -2.9948   0.7131   0.2381
 7XJ  C7   C  CR16  0  -0.284  -3.2927  -1.6886   0.1945
 7XJ  C10  C  CR16  0  -0.413  -1.6565   0.5436  -0.1713
 7XJ  C13  C  CR16  0  -0.355  -1.9949  -1.8424  -0.1989
 7XJ  C15  C  CR16  0  -0.074  -4.8342   2.0875   0.8961
 7XJ  C17  C  CR16  0  -0.430  -3.5357   1.9990   0.4935
 7XJ  C20  C  CR16  0  -0.242   6.8250   0.0721   0.2253
 7XJ  C21  C  CR16  0  -0.239   5.0444   0.5573   1.7584
 7XJ  C22  C  CR16  0  -0.270   6.4013   0.3940   1.5070
 7XJ  C1   C  C     0   0.755   1.1760  -0.1396  -1.0642
 7XJ  C2   C  CR66  0  -0.069  -3.8360  -0.4069   0.4148
 7XJ  C3   C  CR6   0   0.411  -5.1936  -0.1731   0.8184
 7XJ  N6   N  N     0  -0.471  -5.6610   1.0336   1.0527
 7XJ  N8   N  NH1   0  -0.675   2.3431  -0.7648  -1.3473
 7XJ  C9   C  CR6   0   0.400  -1.1495  -0.7199  -0.3940
 7XJ  O11  O  O     0  -0.516   1.0476   1.0754  -1.0638
 7XJ  C14  C  CH2   0  -0.358   3.5497  -0.0561  -1.6910
 7XJ  C16  C  CR6   0   0.114   4.5356   0.0801  -0.5541
 7XJ  C18  C  CR16  0  -0.300   4.1192   0.4028   0.7355
 7XJ  C19  C  CR16  0  -0.309   5.8958  -0.0870  -0.7952
 7XJ  H1   H  HCR6  0   0.254  -3.8875  -2.5807   0.3416
 7XJ  H2   H  HCR6  0   0.277  -1.0458   1.4223  -0.2996
 7XJ  H3   H  HNH2  0   0.397  -5.8858  -2.0762   0.5163
 7XJ  H4   H  HNH2  0   0.387  -7.0158  -0.9739   1.1047
 7XJ  H5   H  HCR6  0   0.275  -1.6022  -2.8389  -0.3611
 7XJ  H6   H  HCR6  0   0.251  -5.2727   3.0565   1.1079
 7XJ  H7   H  HCR6  0   0.251  -2.9286   2.8864   0.3734
 7XJ  H9   H  HCR6  0   0.255   4.7043   0.8082   2.7549
 7XJ  H10  H  HCR6  0   0.255   7.1220   0.5143   2.3053
 7XJ  H12  H  HNH1  0   0.403   2.4160  -1.7641  -1.2410
 7XJ  H13  H  HCH2  0   0.267   4.0280  -0.5725  -2.5250
 7XJ  H14  H  HCH2  0   0.269   3.2727   0.9320  -2.0593
 7XJ  H15  H  HCR6  0   0.251   3.0669   0.5397   0.9506
 7XJ  H16  H  HCR6  0   0.251   6.2343  -0.3496  -1.7908
 7XJ  N12  N  NH2   0  -0.831  -6.0426  -1.2181   1.0165
 7XJ  N5   N  NH1   0  -0.797   0.1477  -1.0111  -0.7870
 7XJ  H8   H  HCR6  0   0.255   7.8790  -0.0627   0.0185
 7XJ  H11  H  HNH1  0   0.413   0.3464  -1.9947  -0.8872

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
 7XJ  C21  C22  aromatic  1.390  0.020  1.390
 7XJ  C21  C18  aromatic  1.388  0.020  1.388
 7XJ  C22  C20  aromatic  1.388  0.020  1.388
 7XJ  C18  C16  aromatic  1.393  0.020  1.393
 7XJ  C20  C19  aromatic  1.389  0.020  1.389
 7XJ  C16  C19  aromatic  1.391  0.020  1.391
 7XJ  C16  C14  single    1.511  0.020  1.511
 7XJ  C14  N8   single    1.441  0.020  1.441
 7XJ  N8   C1   single    1.354  0.020  1.354
 7XJ  C1   N5   single    1.376  0.020  1.376
 7XJ  C1   O11  double    1.222  0.020  1.222
 7XJ  N5   C9   single    1.386  0.020  1.386
 7XJ  C13  C9   aromatic  1.419  0.020  1.419
 7XJ  C13  C7   aromatic  1.365  0.020  1.365
 7XJ  C9   C10  aromatic  1.380  0.020  1.380
 7XJ  C7   C2   aromatic  1.409  0.020  1.409
 7XJ  C10  C4   aromatic  1.410  0.020  1.410
 7XJ  C2   C4   aromatic  1.412  0.020  1.412
 7XJ  C2   C3   aromatic  1.435  0.020  1.435
 7XJ  C4   C17  aromatic  1.418  0.020  1.418
 7XJ  N12  C3   single    1.361  0.020  1.361
 7XJ  C3   N6   aromatic  1.315  0.020  1.315
 7XJ  C17  C15  aromatic  1.362  0.020  1.362
 7XJ  N6   C15  aromatic  1.349  0.020  1.349
 7XJ  C7   H1   single    0.930  0.020  1.080
 7XJ  C10  H2   single    0.930  0.020  1.080
 7XJ  N12  H3   single    0.890  0.020  1.040
 7XJ  N12  H4   single    0.890  0.020  1.040
 7XJ  C13  H5   single    0.930  0.020  1.080
 7XJ  C15  H6   single    0.930  0.020  1.080
 7XJ  C17  H7   single    0.930  0.020  1.080
 7XJ  C20  H8   single    0.930  0.020  1.080
 7XJ  C21  H9   single    0.930  0.020  1.080
 7XJ  C22  H10  single    0.930  0.020  1.080
 7XJ  N5   H11  single    0.860  0.020  1.020
 7XJ  N8   H12  single    0.860  0.020  1.020
 7XJ  C14  H13  single    0.970  0.020  1.090
 7XJ  C14  H14  single    0.970  0.020  1.090
 7XJ  C18  H15  single    0.930  0.020  1.080
 7XJ  C19  H16  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
 7XJ  C2   C4   C17  118.00  3.000
 7XJ  C17  C4   C10  121.56  3.000
 7XJ  C2   C4   C10  120.44  3.000
 7XJ  H1   C7   C2   121.10  3.000
 7XJ  H1   C7   C13  117.97  3.000
 7XJ  C2   C7   C13  120.93  3.000
 7XJ  H2   C10  C9   121.29  3.000
 7XJ  H2   C10  C4   118.33  3.000
 7XJ  C9   C10  C4   120.39  3.000
 7XJ  H5   C13  C9   119.42  3.000
 7XJ  H5   C13  C7   119.44  3.000
 7XJ  C9   C13  C7   121.14  3.000
 7XJ  H6   C15  N6   115.32  3.000
 7XJ  H6   C15  C17  120.08  3.000
 7XJ  N6   C15  C17  124.60  3.000
 7XJ  H7   C17  C15  120.95  3.000
 7XJ  H7   C17  C4   120.65  3.000
 7XJ  C15  C17  C4   118.40  3.000
 7XJ  H8   C20  C19  119.78  3.000
 7XJ  H8   C20  C22  120.17  3.000
 7XJ  C19  C20  C22  120.05  3.000
 7XJ  H9   C21  C18  119.66  3.000
 7XJ  H9   C21  C22  120.04  3.000
 7XJ  C18  C21  C22  120.30  3.000
 7XJ  H10  C22  C21  120.25  3.000
 7XJ  H10  C22  C20  120.24  3.000
 7XJ  C21  C22  C20  119.50  3.000
 7XJ  O11  C1   N8   123.36  3.000
 7XJ  O11  C1   N5   123.45  3.000
 7XJ  N8   C1   N5   113.19  3.000
 7XJ  C3   C2   C7   123.83  3.000
 7XJ  C3   C2   C4   118.00  3.000
 7XJ  C7   C2   C4   118.17  3.000
 7XJ  N6   C3   C2   122.39  3.000
 7XJ  N6   C3   N12  117.19  3.000
 7XJ  C2   C3   N12  120.39  3.000
 7XJ  C3   N6   C15  118.59  3.000
 7XJ  H12  N8   C14  116.89  3.000
 7XJ  H12  N8   C1   119.88  3.000
 7XJ  C14  N8   C1   123.00  3.000
 7XJ  N5   C9   C13  115.49  3.000
 7XJ  C13  C9   C10  118.91  3.000
 7XJ  N5   C9   C10  125.59  3.000
 7XJ  H14  C14  H13  106.38  3.000
 7XJ  H14  C14  C16  109.77  3.000
 7XJ  H13  C14  C16  109.37  3.000
 7XJ  H14  C14  N8   108.27  3.000
 7XJ  H13  C14  N8   108.46  3.000
 7XJ  C16  C14  N8   114.28  3.000
 7XJ  C19  C16  C18  118.71  3.000
 7XJ  C19  C16  C14  119.78  3.000
 7XJ  C18  C16  C14  121.49  3.000
 7XJ  H15  C18  C16  120.25  3.000
 7XJ  H15  C18  C21  119.17  3.000
 7XJ  C16  C18  C21  120.59  3.000
 7XJ  H16  C19  C16  119.58  3.000
 7XJ  H16  C19  C20  119.57  3.000
 7XJ  C16  C19  C20  120.85  3.000
 7XJ  H4   N12  H3   113.65  3.000
 7XJ  H4   N12  C3   115.43  3.000
 7XJ  H3   N12  C3   119.05  3.000
 7XJ  H11  N5   C9   114.67  3.000
 7XJ  H11  N5   C1   116.77  3.000
 7XJ  C9   N5   C1   128.55  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
 7XJ  CONST_01  C13  C9   C10  C4     0.00   0.0  0
 7XJ  CONST_02  C13  C7   C2   C4     0.00   0.0  0
 7XJ  CONST_03  N6   C3   C2   C4     0.00   0.0  0
 7XJ  CONST_04  N6   C15  C17  C4     0.00   0.0  0
 7XJ  CONST_05  C10  C9   C13  C7     0.00   0.0  0
 7XJ  CONST_06  C10  C4   C2   C7     0.00   0.0  0
 7XJ  CONST_07  C17  C4   C2   C7   180.00   0.0  0
 7XJ  CONST_08  N6   C3   C2   C7   180.00   0.0  0
 7XJ  CONST_09  C3   C2   C4   C10  180.00   0.0  0
 7XJ  CONST_10  C15  C17  C4   C10  180.00   0.0  0
 7XJ  CONST_11  C3   C2   C7   C13  180.00   0.0  0
 7XJ  CONST_12  C2   C4   C17  C15    0.00   0.0  0
 7XJ  CONST_13  C2   C3   N6   C15    0.00   0.0  0
 7XJ  CONST_14  C9   C10  C4   C17  180.00   0.0  0
 7XJ  CONST_15  C3   C2   C4   C17    0.00   0.0  0
 7XJ  CONST_16  C3   N6   C15  C17    0.00   0.0  0
 7XJ  CONST_17  C18  C21  C22  C20    0.00   0.0  0
 7XJ  CONST_18  C18  C16  C19  C20    0.00   0.0  0
 7XJ  CONST_19  C19  C20  C22  C21    0.00   0.0  0
 7XJ  CONST_20  C19  C16  C18  C21    0.00   0.0  0
 7XJ  CONST_21  C16  C18  C21  C22    0.00   0.0  0
 7XJ  CONST_22  C16  C19  C20  C22    0.00   0.0  0
 7XJ  CONST_23  C9   C13  C7   C2     0.00   0.0  0
 7XJ  CONST_24  C9   C10  C4   C2     0.00   0.0  0
 7XJ  CONST_25  N5   C9   C10  C4   180.00   0.0  0
 7XJ  CONST_26  N12  C3   C2   C4   180.00   0.0  0
 7XJ  CONST_27  N5   C9   C13  C7   180.00   0.0  0
 7XJ  CONST_28  N12  C3   C2   C7     0.00   0.0  0
 7XJ  CONST_29  C15  N6   C3   N12  180.00   0.0  0
 7XJ  CONST_30  C14  C16  C19  C20  180.00   0.0  0
 7XJ  CONST_31  C14  C16  C18  C21  180.00   0.0  0
 7XJ  CONST_32  H1   C7   C2   C4   180.00   0.0  0
 7XJ  CONST_33  H6   C15  C17  C4   180.00   0.0  0
 7XJ  CONST_34  H5   C13  C9   C10  180.00   0.0  0
 7XJ  CONST_35  H7   C17  C4   C10    0.00   0.0  0
 7XJ  CONST_36  H2   C10  C9   C13  180.00   0.0  0
 7XJ  CONST_37  H9   C21  C22  C20  180.00   0.0  0
 7XJ  CONST_38  H8   C20  C22  C21  180.00   0.0  0
 7XJ  CONST_39  H15  C18  C21  C22  180.00   0.0  0
 7XJ  CONST_40  H16  C19  C20  C22  180.00   0.0  0
 7XJ  CONST_41  H10  C22  C21  C18  180.00   0.0  0
 7XJ  CONST_42  C1   N5   C9   C10    0.00   0.0  0
 7XJ  CONST_43  C1   N5   C9   C13  180.00   0.0  0
 7XJ  CONST_44  H11  N5   C9   C10  180.00   0.0  0
 7XJ  CONST_46  H4   N12  C3   C2   180.00   0.0  0
 7XJ  CONST_47  O11  C1   N5   C9     0.00   0.0  0
 7XJ  CONST_48  C9   N5   C1   N8   180.00   0.0  0
 7XJ  CONST_49  C14  N8   C1   O11    0.00   0.0  0
 7XJ  CONST_50  C14  N8   C1   N5   180.00   0.0  0
 7XJ  CONST_51  H12  N8   C1   O11  180.00   0.0  0
 7XJ  Var_01    C18  C16  C14  N8   -42.62  30.0  2
 7XJ  Var_02    C16  C14  N8   C1   100.52  30.0  1

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
 7XJ  plan-1  C20  0.020
 7XJ  plan-1  C21  0.020
 7XJ  plan-1  C22  0.020
 7XJ  plan-1  C14  0.020
 7XJ  plan-1  C16  0.020
 7XJ  plan-1  C18  0.020
 7XJ  plan-1  C19  0.020
 7XJ  plan-1  H9   0.020
 7XJ  plan-1  H10  0.020
 7XJ  plan-1  H15  0.020
 7XJ  plan-1  H16  0.020
 7XJ  plan-1  H8   0.020
 7XJ  plan-2  C4   0.020
 7XJ  plan-2  C7   0.020
 7XJ  plan-2  C10  0.020
 7XJ  plan-2  C13  0.020
 7XJ  plan-2  C15  0.020
 7XJ  plan-2  C17  0.020
 7XJ  plan-2  C2   0.020
 7XJ  plan-2  C3   0.020
 7XJ  plan-2  N6   0.020
 7XJ  plan-2  C9   0.020
 7XJ  plan-2  H1   0.020
 7XJ  plan-2  H2   0.020
 7XJ  plan-2  H5   0.020
 7XJ  plan-2  H6   0.020
 7XJ  plan-2  H7   0.020
 7XJ  plan-2  N12  0.020
 7XJ  plan-2  N5   0.020
 7XJ  plan-3  C1   0.020
 7XJ  plan-3  N8   0.020
 7XJ  plan-3  C9   0.020
 7XJ  plan-3  O11  0.020
 7XJ  plan-3  C14  0.020
 7XJ  plan-3  H12  0.020
 7XJ  plan-3  N5   0.020
 7XJ  plan-3  H11  0.020
 7XJ  plan-4  C3   0.020
 7XJ  plan-4  H3   0.020
 7XJ  plan-4  H4   0.020
 7XJ  plan-4  N12  0.020

