# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:06:13 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: isoquinoline-1,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(ccnc2N)c1
#
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
 7XM  7XM  'isoquinoline-1,6-diamine '  ligand  21  12  .  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_7XM
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
 7XM  C5   C  CR16  0  -0.287  -0.5288   1.5327  -0.0090
 7XM  C6   C  CR16  0  -0.416  -1.5076  -1.0701   0.0878
 7XM  C8   C  CR6   0   0.339  -2.3959  -0.0082   0.1019
 7XM  C10  C  CR16  0  -0.076   2.1384  -1.6336  -0.0758
 7XM  C1   C  CR66  0  -0.075   0.3906   0.4621  -0.0091
 7XM  C2   C  CR6   0   0.406   1.8131   0.6320  -0.0624
 7XM  C3   C  CR66  0   0.223  -0.1203  -0.8576   0.0301
 7XM  N4   N  N     0  -0.477   2.6477  -0.3849  -0.0979
 7XM  N7   N  NH2   0  -0.832   2.3586   1.8788  -0.1267
 7XM  C9   C  CR16  0  -0.321  -1.8755   1.3118   0.0476
 7XM  N11  N  NH2   0  -0.859  -3.7466  -0.1954   0.2072
 7XM  C12  C  CR16  0  -0.432   0.8107  -1.9290  -0.0054
 7XM  H1   H  HCR6  0   0.247  -0.1866   2.5584  -0.0643
 7XM  H2   H  HCR6  0   0.251  -1.8819  -2.0875   0.1173
 7XM  H3   H  HCR6  0   0.248   2.8707  -2.4329  -0.1115
 7XM  H4   H  HNH2  0   0.394   1.8555   2.6540   0.2687
 7XM  H5   H  HNH2  0   0.385   3.3530   1.9226   0.0277
 7XM  H6   H  HCR6  0   0.265  -2.5600   2.1512   0.0468
 7XM  H7   H  HNH2  0   0.386  -4.1036  -1.1052  -0.0345
 7XM  H8   H  HNH2  0   0.386  -4.3382   0.5554  -0.1087
 7XM  H9   H  HCR6  0   0.246   0.4719  -2.9563   0.0196

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
 7XM  N11  C8   single    1.368  0.020  1.368
 7XM  C9   C8   aromatic  1.420  0.020  1.420
 7XM  C9   C5   aromatic  1.366  0.020  1.366
 7XM  C8   C6   aromatic  1.384  0.020  1.384
 7XM  C5   C1   aromatic  1.411  0.020  1.411
 7XM  C6   C3   aromatic  1.405  0.020  1.405
 7XM  C1   C3   aromatic  1.416  0.020  1.416
 7XM  C1   C2   aromatic  1.434  0.020  1.434
 7XM  C3   C12  aromatic  1.420  0.020  1.420
 7XM  N7   C2   single    1.362  0.020  1.362
 7XM  C2   N4   aromatic  1.316  0.020  1.316
 7XM  C12  C10  aromatic  1.362  0.020  1.362
 7XM  N4   C10  aromatic  1.349  0.020  1.349
 7XM  C5   H1   single    0.930  0.020  1.080
 7XM  C6   H2   single    0.930  0.020  1.080
 7XM  C10  H3   single    0.930  0.020  1.080
 7XM  N7   H4   single    0.890  0.020  1.040
 7XM  N7   H5   single    0.890  0.020  1.040
 7XM  C9   H6   single    0.930  0.020  1.080
 7XM  N11  H7   single    0.890  0.020  1.040
 7XM  N11  H8   single    0.890  0.020  1.040
 7XM  C12  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
 7XM  H1   C5   C9   117.84  3.000
 7XM  H1   C5   C1   120.85  3.000
 7XM  C9   C5   C1   121.31  3.000
 7XM  H2   C6   C3   118.94  3.000
 7XM  H2   C6   C8   119.85  3.000
 7XM  C3   C6   C8   121.20  3.000
 7XM  N11  C8   C9   119.48  3.000
 7XM  C9   C8   C6   118.52  3.000
 7XM  N11  C8   C6   121.97  3.000
 7XM  H3   C10  C12  120.00  3.000
 7XM  H3   C10  N4   115.26  3.000
 7XM  C12  C10  N4   124.73  3.000
 7XM  C3   C1   C2   118.01  3.000
 7XM  C2   C1   C5   123.82  3.000
 7XM  C3   C1   C5   118.17  3.000
 7XM  N7   C2   N4   116.87  3.000
 7XM  N4   C2   C1   122.60  3.000
 7XM  N7   C2   C1   120.50  3.000
 7XM  C12  C3   C1   117.78  3.000
 7XM  C12  C3   C6   122.31  3.000
 7XM  C1   C3   C6   119.91  3.000
 7XM  C2   N4   C10  118.39  3.000
 7XM  H5   N7   H4   113.59  3.000
 7XM  H5   N7   C2   115.33  3.000
 7XM  H4   N7   C2   119.13  3.000
 7XM  H6   C9   C8   119.26  3.000
 7XM  H6   C9   C5   119.85  3.000
 7XM  C8   C9   C5   120.88  3.000
 7XM  H8   N11  H7   112.96  3.000
 7XM  H8   N11  C8   117.01  3.000
 7XM  H7   N11  C8   117.09  3.000
 7XM  H9   C12  C3   120.70  3.000
 7XM  H9   C12  C10  120.82  3.000
 7XM  C3   C12  C10  118.48  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
 7XM  CONST_01  C6   C8   C9   C5     0.00  0.0  0
 7XM  CONST_02  C6   C3   C1   C5     0.00  0.0  0
 7XM  CONST_03  C12  C3   C1   C5   180.00  0.0  0
 7XM  CONST_04  N4   C2   C1   C5   180.00  0.0  0
 7XM  CONST_05  C2   C1   C3   C6   180.00  0.0  0
 7XM  CONST_06  C10  C12  C3   C6   180.00  0.0  0
 7XM  CONST_07  C1   C5   C9   C8     0.00  0.0  0
 7XM  CONST_08  C1   C3   C6   C8     0.00  0.0  0
 7XM  CONST_09  C12  C3   C6   C8   180.00  0.0  0
 7XM  CONST_10  C1   C3   C12  C10    0.00  0.0  0
 7XM  CONST_11  C1   C2   N4   C10    0.00  0.0  0
 7XM  CONST_12  C9   C5   C1   C2   180.00  0.0  0
 7XM  CONST_13  C12  C3   C1   C2     0.00  0.0  0
 7XM  CONST_14  C12  C10  N4   C2     0.00  0.0  0
 7XM  CONST_15  C9   C8   C6   C3     0.00  0.0  0
 7XM  CONST_16  C9   C5   C1   C3     0.00  0.0  0
 7XM  CONST_17  N4   C2   C1   C3     0.00  0.0  0
 7XM  CONST_18  N4   C10  C12  C3     0.00  0.0  0
 7XM  CONST_19  N11  C8   C9   C5   180.00  0.0  0
 7XM  CONST_20  N7   C2   C1   C5     0.00  0.0  0
 7XM  CONST_21  N7   C2   N4   C10  180.00  0.0  0
 7XM  CONST_22  N11  C8   C6   C3   180.00  0.0  0
 7XM  CONST_23  N7   C2   C1   C3   180.00  0.0  0
 7XM  CONST_24  H6   C9   C8   C6   180.00  0.0  0
 7XM  CONST_25  H9   C12  C3   C6     0.00  0.0  0
 7XM  CONST_26  H1   C5   C9   C8   180.00  0.0  0
 7XM  CONST_27  H2   C6   C3   C1   180.00  0.0  0
 7XM  CONST_28  H3   C10  N4   C2   180.00  0.0  0
 7XM  CONST_32  H5   N7   C2   C1   180.00  0.0  0

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
 7XM  plan-1  C5   0.020
 7XM  plan-1  C6   0.020
 7XM  plan-1  C8   0.020
 7XM  plan-1  C10  0.020
 7XM  plan-1  C1   0.020
 7XM  plan-1  C2   0.020
 7XM  plan-1  C3   0.020
 7XM  plan-1  N4   0.020
 7XM  plan-1  N7   0.020
 7XM  plan-1  C9   0.020
 7XM  plan-1  N11  0.020
 7XM  plan-1  C12  0.020
 7XM  plan-1  H1   0.020
 7XM  plan-1  H2   0.020
 7XM  plan-1  H3   0.020
 7XM  plan-1  H6   0.020
 7XM  plan-1  H9   0.020
 7XM  plan-2  C2   0.020
 7XM  plan-2  N7   0.020
 7XM  plan-2  H4   0.020
 7XM  plan-2  H5   0.020
 7XM  plan-3  C8   0.020
 7XM  plan-3  N11  0.020
 7XM  plan-3  H7   0.020
 7XM  plan-3  H8   0.020

