# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:32:11 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 5-chlorylquinazoline-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(ccc(N)c2[Cl](=O)=O)n1
#
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
 CLZ  CLZ  5-chlorylquinazoline-2,4,6-triamine  ligand  24  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CLZ
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
 CLZ  C1    C   CR6   0   0.463  -1.0394   1.2933  -0.1579
 CLZ  N2    N   N     0  -0.485  -2.3293   1.4918  -0.0458
 CLZ  C3    C   CR6   0   0.529  -3.1381   0.4239   0.0966
 CLZ  N4    N   N     0  -0.512  -2.7597  -0.8340   0.0247
 CLZ  N5    N   NH2   0  -0.832  -0.2612   2.3792  -0.3948
 CLZ  N6    N   NH2   0  -0.824  -4.4528   0.6949   0.2428
 CLZ  C7    C   CR6   0   0.463   1.3612  -1.6824  -0.0340
 CLZ  C8    C   CR6   0  -0.305   0.8947  -0.3797   0.0404
 CLZ  C9    C   CR66  0   0.042  -0.4782  -0.0230  -0.0216
 CLZ  C10   C   CR66  0   0.230  -1.4330  -1.0548  -0.0361
 CLZ  C11   C   CR16  0  -0.288  -0.9671  -2.3935  -0.1245
 CLZ  C12   C   CR16  0  -0.322   0.3579  -2.6873  -0.1566
 CLZ  N13   N   NH2   0  -0.853   2.6597  -2.0594   0.0578
 CLZ  CL    CL  CL    0   1.069   2.0546   0.8641   0.5761
 CLZ  O1    O   O     0  -0.668   3.1307   0.8740  -0.4773
 CLZ  O2    O   O     0  -0.653   2.5558   0.3733   1.8964
 CLZ  H51   H   HNH2  0   0.401  -0.7774   3.2277  -0.5756
 CLZ  H52   H   HNH2  0   0.395   0.5266   2.2757  -1.0150
 CLZ  H61   H   HNH2  0   0.394  -4.7262   1.6315   0.4830
 CLZ  H62   H   HNH2  0   0.394  -5.0636  -0.0459   0.5407
 CLZ  H11   H   HCR6  0   0.278  -1.7008  -3.1869  -0.1750
 CLZ  H12   H   HCR6  0   0.290   0.6788  -3.7188  -0.2392
 CLZ  H131  H   HNH2  0   0.393   3.3889  -1.4089  -0.1805
 CLZ  H132  H   HNH2  0   0.405   2.8719  -3.0171  -0.1656

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
 CLZ  C1   N2    aromatic  1.310  0.020  1.310
 CLZ  C1   N5    single    1.357  0.020  1.357
 CLZ  C1   C9    aromatic  1.437  0.020  1.437
 CLZ  N2   C3    aromatic  1.347  0.020  1.347
 CLZ  C3   N4    aromatic  1.316  0.020  1.316
 CLZ  C3   N6    single    1.350  0.020  1.350
 CLZ  N4   C10   aromatic  1.346  0.020  1.346
 CLZ  N5   H51   single    0.890  0.020  1.040
 CLZ  N5   H52   single    0.890  0.020  1.040
 CLZ  N6   H61   single    0.890  0.020  1.040
 CLZ  N6   H62   single    0.890  0.020  1.040
 CLZ  C7   C8    aromatic  1.386  0.020  1.386
 CLZ  C7   C12   aromatic  1.425  0.020  1.425
 CLZ  C7   N13   single    1.355  0.020  1.355
 CLZ  C8   C9    aromatic  1.420  0.020  1.420
 CLZ  C8   CL    single    1.783  0.020  1.783
 CLZ  C9   C10   aromatic  1.406  0.020  1.406
 CLZ  C10  C11   aromatic  1.420  0.020  1.420
 CLZ  C11  C12   aromatic  1.358  0.020  1.358
 CLZ  C11  H11   single    0.930  0.020  1.080
 CLZ  C12  H12   single    0.930  0.020  1.080
 CLZ  N13  H131  single    0.890  0.020  1.040
 CLZ  N13  H132  single    0.890  0.020  1.040
 CLZ  CL   O1    double    1.506  0.020  1.506
 CLZ  CL   O2    double    1.495  0.020  1.495

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
 CLZ  C9    C1   N5    121.70  3.000
 CLZ  C9    C1   N2    121.01  3.000
 CLZ  N5    C1   N2    117.29  3.000
 CLZ  C3    N2   C1    118.70  3.000
 CLZ  N6    C3   N4    118.54  3.000
 CLZ  N6    C3   N2    115.91  3.000
 CLZ  N4    C3   N2    125.41  3.000
 CLZ  C10   N4   C3    116.28  3.000
 CLZ  H52   N5   H51   112.08  3.000
 CLZ  H52   N5   C1    118.27  3.000
 CLZ  H51   N5   C1    114.25  3.000
 CLZ  H62   N6   H61   116.79  3.000
 CLZ  H62   N6   C3    118.41  3.000
 CLZ  H61   N6   C3    118.54  3.000
 CLZ  N13   C7   C12   118.96  3.000
 CLZ  N13   C7   C8    125.48  3.000
 CLZ  C12   C7   C8    115.50  3.000
 CLZ  CL    C8   C9    117.83  3.000
 CLZ  CL    C8   C7    116.93  3.000
 CLZ  C9    C8   C7    124.01  3.000
 CLZ  C10   C9   C8    118.21  3.000
 CLZ  C10   C9   C1    113.95  3.000
 CLZ  C8    C9   C1    127.72  3.000
 CLZ  C11   C10  C9    118.01  3.000
 CLZ  C11   C10  N4    118.73  3.000
 CLZ  C9    C10  N4    123.25  3.000
 CLZ  H11   C11  C12   120.14  3.000
 CLZ  H11   C11  C10   118.14  3.000
 CLZ  C12   C11  C10   121.71  3.000
 CLZ  H12   C12  C11   119.80  3.000
 CLZ  H12   C12  C7    117.99  3.000
 CLZ  C11   C12  C7    122.17  3.000
 CLZ  H132  N13  H131  114.21  3.000
 CLZ  H132  N13  C7    116.86  3.000
 CLZ  H131  N13  C7    119.92  3.000
 CLZ  O2    CL   O1    112.36  3.000
 CLZ  O2    CL   C8    104.74  3.000
 CLZ  O1    CL   C8    105.03  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
 CLZ  CONST_01  N4    C3   N2   C1     0.00   0.0  0
 CLZ  CONST_02  C7    C8   C9   C1   180.00   0.0  0
 CLZ  CONST_03  N4    C10  C9   C1     0.00   0.0  0
 CLZ  CONST_04  C11   C10  C9   C1   180.00   0.0  0
 CLZ  CONST_05  C8    C9   C1   N2   180.00   0.0  0
 CLZ  CONST_06  C10   C9   C1   N2     0.00   0.0  0
 CLZ  CONST_07  C10   N4   C3   N2     0.00   0.0  0
 CLZ  CONST_08  C9    C1   N2   C3     0.00   0.0  0
 CLZ  CONST_09  C9    C10  N4   C3     0.00   0.0  0
 CLZ  CONST_10  C11   C10  N4   C3   180.00   0.0  0
 CLZ  CONST_11  C8    C9   C10  N4   180.00   0.0  0
 CLZ  CONST_12  C12   C11  C10  N4   180.00   0.0  0
 CLZ  CONST_13  C10   C9   C8   C7     0.00   0.0  0
 CLZ  CONST_14  C10   C11  C12  C7     0.00   0.0  0
 CLZ  CONST_15  C11   C12  C7   C8     0.00   0.0  0
 CLZ  CONST_16  C11   C10  C9   C8     0.00   0.0  0
 CLZ  CONST_17  C12   C7   C8   C9     0.00   0.0  0
 CLZ  CONST_18  C12   C11  C10  C9     0.00   0.0  0
 CLZ  CONST_19  N6    C3   N2   C1   180.00   0.0  0
 CLZ  CONST_21  N5    C1   N2   C3   180.00   0.0  0
 CLZ  CONST_22  C8    C9   C1   N5     0.00   0.0  0
 CLZ  CONST_23  C10   C9   C1   N5   180.00   0.0  0
 CLZ  CONST_24  C10   N4   C3   N6   180.00   0.0  0
 CLZ  CONST_25  N13   C7   C8   C9   180.00   0.0  0
 CLZ  CONST_27  N13   C7   C12  C11  180.00   0.0  0
 CLZ  CONST_28  CL    C8   C7   C12  180.00   0.0  0
 CLZ  CONST_29  H11   C11  C10  N4     0.00   0.0  0
 CLZ  CONST_30  H12   C12  C7   C8   180.00   0.0  0
 CLZ  CONST_31  H51   N5   C1   N2     0.00   0.0  0
 CLZ  CONST_34  H62   N6   C3   N2   180.00   0.0  0
 CLZ  CONST_36  H132  N13  C7   C8   180.00   0.0  0
 CLZ  Var_01    O1    CL   C8   C7    63.11  30.0  2

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
 CLZ  plan-1  C1    0.020
 CLZ  plan-1  N2    0.020
 CLZ  plan-1  C3    0.020
 CLZ  plan-1  N4    0.020
 CLZ  plan-1  N5    0.020
 CLZ  plan-1  N6    0.020
 CLZ  plan-1  C7    0.020
 CLZ  plan-1  C8    0.020
 CLZ  plan-1  C9    0.020
 CLZ  plan-1  C10   0.020
 CLZ  plan-1  C11   0.020
 CLZ  plan-1  C12   0.020
 CLZ  plan-1  N13   0.020
 CLZ  plan-1  CL    0.020
 CLZ  plan-1  H11   0.020
 CLZ  plan-1  H12   0.020
 CLZ  plan-2  C1    0.020
 CLZ  plan-2  N5    0.020
 CLZ  plan-2  H51   0.020
 CLZ  plan-2  H52   0.020
 CLZ  plan-3  C3    0.020
 CLZ  plan-3  N6    0.020
 CLZ  plan-3  H61   0.020
 CLZ  plan-3  H62   0.020
 CLZ  plan-4  C7    0.020
 CLZ  plan-4  N13   0.020
 CLZ  plan-4  H131  0.020
 CLZ  plan-4  H132  0.020
 CLZ  plan-5  C8    0.020
 CLZ  plan-5  CL    0.020
 CLZ  plan-5  O1    0.020
 CLZ  plan-5  O2    0.020

