# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 15:48:59 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 6,7-bis(chloranyl)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
#
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
 J33  J33  "6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one"
  ligand  23  16  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J33
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
 J33  C1   C   CH2   0  -0.236  124.2010  124.6008  79.6813
 J33  C2   C   CH2   0  -0.389  126.5651  125.4137  80.1536
 J33  C3   C   C     0   0.757  124.7719  126.7205  80.7724
 J33  C4   C   CR6   0   0.086  122.7966  125.0967  79.9124
 J33  C5   C   CR6   0   0.216  122.5669  126.3346  80.5362
 J33  C6   C   C     0   0.510  127.0484  126.6911  80.8145
 J33  C7   C   CR6   0  -0.051  121.7127  124.3299  79.5056
 J33  C8   C   CR16  0  -0.335  121.2505  126.7556  80.7298
 J33  C9   C   CR6   0  -0.028  120.4059  124.7630  79.7043
 J33  C10  C   CR16  0  -0.226  120.1815  125.9832  80.3211
 J33  CL1  CL  CL    0  -0.091  122.0018  122.8127  78.7341
 J33  CL2  CL  CL    0  -0.105  119.0688  123.8019  79.1942
 J33  O1   O   O     0  -0.417  128.1873  127.0275  81.0176
 J33  N1   N   NT    0  -0.543  125.1372  125.5659  80.1970
 J33  N2   N   NH1   0  -0.721  125.9183  127.3884  81.1353
 J33  N3   N   N     0  -0.535  123.5859  127.1666  80.9732
 J33  H2   H   HCH2  0   0.267  124.3591  123.6352  80.1740
 J33  H1   H   HCH2  0   0.267  124.3840  124.4423  78.6128
 J33  H3   H   HCH2  0   0.298  126.9084  124.5354  80.7086
 J33  H4   H   HCH2  0   0.298  126.9460  125.3392  79.1304
 J33  H6   H   HCR6  0   0.264  121.0751  127.7083  81.2115
 J33  H7   H   HCR6  0   0.284  119.1687  126.3274  80.4805
 J33  H5   H   HNH1  0   0.428  125.9072  128.2909  81.5898

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
 J33  CL1  C7   single    1.726  0.020  1.726
 J33  CL2  C9   single    1.724  0.020  1.724
 J33  C7   C9   aromatic  1.391  0.020  1.391
 J33  C7   C4   aromatic  1.389  0.020  1.389
 J33  C9   C10  aromatic  1.386  0.020  1.386
 J33  C1   C4   single    1.507  0.020  1.507
 J33  C1   N1   single    1.440  0.020  1.440
 J33  C4   C5   aromatic  1.405  0.020  1.405
 J33  C2   N1   single    1.437  0.020  1.437
 J33  C2   C6   single    1.517  0.020  1.517
 J33  N1   C3   single    1.341  0.020  1.341
 J33  C10  C8   aromatic  1.381  0.020  1.381
 J33  C5   C8   aromatic  1.396  0.020  1.396
 J33  C5   N3   single    1.386  0.020  1.386
 J33  C3   N3   double    1.283  0.020  1.283
 J33  C3   N2   single    1.375  0.020  1.375
 J33  C6   O1   double    1.205  0.020  1.205
 J33  C6   N2   single    1.366  0.020  1.366
 J33  C1   H2   single    0.970  0.020  1.090
 J33  C1   H1   single    0.970  0.020  1.090
 J33  C2   H3   single    0.970  0.020  1.090
 J33  C2   H4   single    0.970  0.020  1.090
 J33  C8   H6   single    0.930  0.020  1.080
 J33  C10  H7   single    0.930  0.020  1.080
 J33  N2   H5   single    0.860  0.020  1.020

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
 J33  H1   C1   H2   106.68  3.000
 J33  H1   C1   N1   109.73  3.000
 J33  H2   C1   N1   109.62  3.000
 J33  H1   C1   C4   110.66  3.000
 J33  H2   C1   C4   110.83  3.000
 J33  N1   C1   C4   109.29  3.000
 J33  H4   C2   H3   108.08  3.000
 J33  H4   C2   N1   112.42  3.000
 J33  H3   C2   N1   112.44  3.000
 J33  H4   C2   C6   110.71  3.000
 J33  H3   C2   C6   110.79  3.000
 J33  N1   C2   C6   102.37  3.000
 J33  N3   C3   N2   124.08  3.000
 J33  N2   C3   N1   107.72  3.000
 J33  N3   C3   N1   128.20  3.000
 J33  C7   C4   C5   119.27  3.000
 J33  C5   C4   C1   120.68  3.000
 J33  C7   C4   C1   120.05  3.000
 J33  N3   C5   C8   117.95  3.000
 J33  N3   C5   C4   123.27  3.000
 J33  C8   C5   C4   118.79  3.000
 J33  N2   C6   O1   126.86  3.000
 J33  N2   C6   C2   105.58  3.000
 J33  O1   C6   C2   127.56  3.000
 J33  CL1  C7   C9   119.66  3.000
 J33  C9   C7   C4   121.30  3.000
 J33  CL1  C7   C4   119.04  3.000
 J33  H6   C8   C10  119.93  3.000
 J33  H6   C8   C5   118.71  3.000
 J33  C10  C8   C5   121.37  3.000
 J33  CL2  C9   C10  119.81  3.000
 J33  C10  C9   C7   119.34  3.000
 J33  CL2  C9   C7   120.85  3.000
 J33  H7   C10  C9   119.84  3.000
 J33  H7   C10  C8   120.23  3.000
 J33  C9   C10  C8   119.94  3.000
 J33  C3   N1   C2   112.02  3.000
 J33  C3   N1   C1   123.62  3.000
 J33  C2   N1   C1   124.36  3.000
 J33  H5   N2   C6   124.79  3.000
 J33  H5   N2   C3   122.90  3.000
 J33  C6   N2   C3   112.31  3.000
 J33  C5   N3   C3   114.93  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
 J33  CONST_01  C10  C9   C7   C4      0.00   0.0  0
 J33  CONST_02  C10  C8   C5   C4      0.00   0.0  0
 J33  CONST_03  C9   C7   C4   C5      0.00   0.0  0
 J33  CONST_04  C9   C10  C8   C5      0.00   0.0  0
 J33  CONST_05  C8   C10  C9   C7      0.00   0.0  0
 J33  CONST_06  C8   C5   C4   C7      0.00   0.0  0
 J33  CONST_07  C6   C2   N1   C1    180.00   0.0  0
 J33  CONST_08  N3   C3   N1   C1      0.00   0.0  0
 J33  CONST_09  N2   C3   N1   C1    180.00   0.0  0
 J33  CONST_10  N3   C3   N1   C2    180.00   0.0  0
 J33  CONST_11  N2   C3   N1   C2      0.00   0.0  0
 J33  CONST_12  C3   N2   C6   C2      0.00   0.0  0
 J33  CONST_13  C6   C2   N1   C3      0.00   0.0  0
 J33  CONST_14  N1   C3   N3   C5      0.00   0.0  0
 J33  CONST_15  N2   C3   N3   C5    180.00   0.0  0
 J33  CONST_16  N1   C3   N2   C6      0.00   0.0  0
 J33  CONST_17  N3   C3   N2   C6    180.00   0.0  0
 J33  CONST_18  N2   C6   C2   N1      0.00   0.0  0
 J33  CONST_19  CL1  C7   C4   C1      0.00   0.0  0
 J33  CONST_20  CL2  C9   C7   C4    180.00   0.0  0
 J33  CONST_21  CL1  C7   C4   C5    180.00   0.0  0
 J33  CONST_22  CL2  C9   C10  C8    180.00   0.0  0
 J33  CONST_23  CL1  C7   C9   C10   180.00   0.0  0
 J33  CONST_24  O1   C6   N2   C3    180.00   0.0  0
 J33  CONST_25  H6   C8   C5   C4    180.00   0.0  0
 J33  CONST_26  H7   C10  C8   C5    180.00   0.0  0
 J33  CONST_27  H7   C10  C9   C7    180.00   0.0  0
 J33  CONST_28  H6   C8   C10  C9    180.00   0.0  0
 J33  CONST_29  H6   C8   C5   N3      0.00   0.0  0
 J33  CONST_30  H5   N2   C6   C2    180.00   0.0  0
 J33  CONST_31  H5   N2   C3   N1    180.00   0.0  0
 J33  CONST_32  H5   N2   C3   N3      0.00   0.0  0
 J33  CONST_33  H5   N2   C6   O1      0.00   0.0  0
 J33  Var_01    H3   C2   N1   C1    -61.20  30.0  1
 J33  Var_02    H4   C2   N1   C1     61.05  30.0  1
 J33  Var_03    H2   C1   N1   C2     57.93  30.0  1
 J33  Var_04    H1   C1   N1   C2    -58.90  30.0  1
 J33  Var_05    H2   C1   N1   C3   -122.33  30.0  1
 J33  Var_06    H1   C1   N1   C3    120.84  30.0  1
 J33  Var_07    H3   C2   N1   C3    119.04  30.0  1
 J33  Var_08    H4   C2   N1   C3   -118.71  30.0  1
 J33  Var_09    H2   C1   C4   C5    121.42  30.0  1
 J33  Var_10    H1   C1   C4   C5   -120.44  30.0  1
 J33  Var_11    H2   C1   C4   C7    -58.70  30.0  1
 J33  Var_12    H1   C1   C4   C7     59.43  30.0  1
 J33  Var_13    H3   C2   C6   N2   -120.34  30.0  1
 J33  Var_14    H4   C2   C6   N2    119.76  30.0  1
 J33  Var_15    H3   C2   C6   O1     59.66  30.0  1
 J33  Var_16    H4   C2   C6   O1    -60.24  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
 J33  plan-1  C1   0.020
 J33  plan-1  C2   0.020
 J33  plan-1  C3   0.020
 J33  plan-1  C4   0.020
 J33  plan-1  C5   0.020
 J33  plan-1  C6   0.020
 J33  plan-1  C7   0.020
 J33  plan-1  C8   0.020
 J33  plan-1  C9   0.020
 J33  plan-1  C10  0.020
 J33  plan-1  CL1  0.020
 J33  plan-1  CL2  0.020
 J33  plan-1  O1   0.020
 J33  plan-1  N1   0.020
 J33  plan-1  N2   0.020
 J33  plan-1  N3   0.020
 J33  plan-1  H6   0.020
 J33  plan-1  H7   0.020
 J33  plan-1  H5   0.020

