# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:07:02 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: ~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CNc2ncnc3ccccc23)cc1
#
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
 MFE  MFE  ~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine  ligand  31  19  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MFE
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
 MFE  C2    C   CR6   0  -0.050  -4.3851   0.1907  -0.1931
 MFE  C3    C   CR16  0  -0.197  -3.5616   0.0106  -1.2952
 MFE  C4    C   CR16  0  -0.286  -2.3043  -0.5418  -1.1118
 MFE  C5    C   CR6   0   0.068  -1.8637  -0.9178   0.1548
 MFE  C6    C   CR16  0  -0.300  -2.7078  -0.7236   1.2415
 MFE  C7    C   CR16  0  -0.196  -3.9712  -0.1715   1.0778
 MFE  C8    C   CH2   0  -0.322  -0.4904  -1.5006   0.3379
 MFE  C12   C   CR16  0   0.040   3.5091  -2.1792  -0.2418
 MFE  N13   N   N     0  -0.465   4.4765  -1.3106  -0.2939
 MFE  C15   C   CR16  0  -0.309   5.1061   0.9922  -0.2184
 MFE  C16   C   CR16  0  -0.245   4.7681   2.3167  -0.1055
 MFE  C17   C   CR16  0  -0.256   3.4270   2.6995   0.0619
 MFE  C18   C   CR16  0  -0.302   2.4416   1.7456   0.1180
 MFE  C19   C   CR66  0  -0.012   2.7668   0.3817   0.0098
 MFE  C10   C   CR6   0   0.536   1.8099  -0.6959   0.0620
 MFE  C14   C   CR66  0   0.238   4.1110  -0.0043  -0.1669
 MFE  N11   N   N     0  -0.488   2.2008  -1.9511  -0.0650
 MFE  N9    N   NH1   0  -0.659   0.5055  -0.4522   0.2284
 MFE  CL1   CL  CL    0  -0.128  -5.9602   0.8802  -0.4125
 MFE  H31   H   HCR6  0   0.282  -3.8964   0.2918  -2.2843
 MFE  H41   H   HCR6  0   0.267  -1.6619  -0.6843  -1.9723
 MFE  H61   H   HCR6  0   0.267  -2.3809  -1.0054   2.2348
 MFE  H71   H   HCR6  0   0.281  -4.6196  -0.0275   1.9312
 MFE  H81   H   HCH2  0   0.258  -0.4192  -2.0060   1.3058
 MFE  H82   H   HCH2  0   0.266  -0.2942  -2.2515  -0.4276
 MFE  H151  H   HCR6  0   0.262   6.1360   0.6871  -0.3519
 MFE  H161  H   HCR6  0   0.268   5.5388   3.0749  -0.1477
 MFE  H171  H   HCR6  0   0.268   3.1713   3.7470   0.1460
 MFE  H181  H   HCR6  0   0.256   1.4159   2.0685   0.2441
 MFE  H91   H   HNH1  0   0.413   0.2104   0.4802   0.4635
 MFE  H121  H   HCR6  0   0.248   3.7837  -3.2245  -0.3473

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
 MFE  C3   C4    aromatic  1.385  0.020  1.385
 MFE  C3   C2    aromatic  1.388  0.020  1.388
 MFE  C4   C5    aromatic  1.393  0.020  1.393
 MFE  CL1  C2    single    1.733  0.020  1.733
 MFE  C2   C7    aromatic  1.385  0.020  1.385
 MFE  C5   C8    single    1.503  0.020  1.503
 MFE  C5   C6    aromatic  1.390  0.020  1.390
 MFE  C8   N9    single    1.450  0.020  1.450
 MFE  C7   C6    aromatic  1.388  0.020  1.388
 MFE  N11  C12   aromatic  1.340  0.020  1.340
 MFE  N11  C10   aromatic  1.321  0.020  1.321
 MFE  C12  N13   aromatic  1.301  0.020  1.301
 MFE  N9   C10   single    1.337  0.020  1.337
 MFE  C10  C19   aromatic  1.442  0.020  1.442
 MFE  N13  C14   aromatic  1.362  0.020  1.362
 MFE  C19  C14   aromatic  1.410  0.020  1.410
 MFE  C19  C18   aromatic  1.406  0.020  1.406
 MFE  C14  C15   aromatic  1.409  0.020  1.409
 MFE  C18  C17   aromatic  1.373  0.020  1.373
 MFE  C15  C16   aromatic  1.372  0.020  1.372
 MFE  C17  C16   aromatic  1.405  0.020  1.405
 MFE  C3   H31   single    0.930  0.020  1.080
 MFE  C4   H41   single    0.930  0.020  1.080
 MFE  C6   H61   single    0.930  0.020  1.080
 MFE  C7   H71   single    0.930  0.020  1.080
 MFE  C8   H81   single    0.970  0.020  1.090
 MFE  C8   H82   single    0.970  0.020  1.090
 MFE  C12  H121  single    0.930  0.020  1.080
 MFE  C15  H151  single    0.930  0.020  1.080
 MFE  C16  H161  single    0.930  0.020  1.080
 MFE  C17  H171  single    0.930  0.020  1.080
 MFE  C18  H181  single    0.930  0.020  1.080
 MFE  N9   H91   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
 MFE  CL1   C2   C7   119.46  3.000
 MFE  C7    C2   C3   121.18  3.000
 MFE  CL1   C2   C3   119.36  3.000
 MFE  H31   C3   C4   120.38  3.000
 MFE  H31   C3   C2   120.60  3.000
 MFE  C4    C3   C2   119.02  3.000
 MFE  H41   C4   C5   119.95  3.000
 MFE  H41   C4   C3   119.04  3.000
 MFE  C5    C4   C3   121.01  3.000
 MFE  C8    C5   C6   120.92  3.000
 MFE  C6    C5   C4   118.77  3.000
 MFE  C8    C5   C4   120.30  3.000
 MFE  H61   C6   C7   119.10  3.000
 MFE  H61   C6   C5   119.84  3.000
 MFE  C7    C6   C5   121.06  3.000
 MFE  H71   C7   C6   120.36  3.000
 MFE  H71   C7   C2   120.68  3.000
 MFE  C6    C7   C2   118.96  3.000
 MFE  H82   C8   H81  106.94  3.000
 MFE  H82   C8   N9   108.75  3.000
 MFE  H81   C8   N9   110.86  3.000
 MFE  H82   C8   C5   110.24  3.000
 MFE  H81   C8   C5   110.26  3.000
 MFE  N9    C8   C5   109.75  3.000
 MFE  H121  C12  N11  115.06  3.000
 MFE  H121  C12  N13  116.79  3.000
 MFE  N11   C12  N13  128.15  3.000
 MFE  C14   N13  C12  115.90  3.000
 MFE  H151  C15  C14  118.50  3.000
 MFE  H151  C15  C16  121.12  3.000
 MFE  C14   C15  C16  120.39  3.000
 MFE  H161  C16  C17  119.58  3.000
 MFE  H161  C16  C15  119.87  3.000
 MFE  C17   C16  C15  120.55  3.000
 MFE  H171  C17  C18  120.01  3.000
 MFE  H171  C17  C16  119.94  3.000
 MFE  C18   C17  C16  120.06  3.000
 MFE  H181  C18  C19  121.15  3.000
 MFE  H181  C18  C17  118.53  3.000
 MFE  C19   C18  C17  120.32  3.000
 MFE  C14   C19  C10  115.64  3.000
 MFE  C14   C19  C18  119.72  3.000
 MFE  C10   C19  C18  124.64  3.000
 MFE  N9    C10  N11  118.28  3.000
 MFE  N9    C10  C19  121.04  3.000
 MFE  N11   C10  C19  120.68  3.000
 MFE  C19   C14  C15  118.97  3.000
 MFE  C15   C14  N13  119.02  3.000
 MFE  C19   C14  N13  122.01  3.000
 MFE  C10   N11  C12  117.61  3.000
 MFE  H91   N9   C10  118.96  3.000
 MFE  H91   N9   C8   116.81  3.000
 MFE  C10   N9   C8   123.19  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
 MFE  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 MFE  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 MFE  CONST_03  C6    C5   C4   C3      0.00   0.0  0
 MFE  CONST_04  C6    C7   C2   C3      0.00   0.0  0
 MFE  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 MFE  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 MFE  CONST_07  C19   C10  N11  C12     0.00   0.0  0
 MFE  CONST_08  C19   C14  N13  C12     0.00   0.0  0
 MFE  CONST_09  C15   C14  N13  C12   180.00   0.0  0
 MFE  CONST_10  C10   N11  C12  N13     0.00   0.0  0
 MFE  CONST_11  C10   C19  C14  N13     0.00   0.0  0
 MFE  CONST_12  C18   C19  C14  N13   180.00   0.0  0
 MFE  CONST_13  C16   C15  C14  N13   180.00   0.0  0
 MFE  CONST_14  C10   C19  C14  C15   180.00   0.0  0
 MFE  CONST_15  C18   C19  C14  C15     0.00   0.0  0
 MFE  CONST_16  C18   C17  C16  C15     0.00   0.0  0
 MFE  CONST_17  C19   C14  C15  C16     0.00   0.0  0
 MFE  CONST_18  C19   C18  C17  C16     0.00   0.0  0
 MFE  CONST_19  C10   C19  C18  C17   180.00   0.0  0
 MFE  CONST_20  C14   C19  C18  C17     0.00   0.0  0
 MFE  CONST_21  C14   C15  C16  C17     0.00   0.0  0
 MFE  CONST_22  N11   C10  C19  C18   180.00   0.0  0
 MFE  CONST_23  N11   C12  N13  C14     0.00   0.0  0
 MFE  CONST_24  N11   C10  C19  C14     0.00   0.0  0
 MFE  CONST_25  C8    C5   C4   C3    180.00   0.0  0
 MFE  CONST_26  CL1   C2   C3   C4    180.00   0.0  0
 MFE  CONST_27  CL1   C2   C7   C6    180.00   0.0  0
 MFE  CONST_28  C8    C5   C6   C7    180.00   0.0  0
 MFE  CONST_29  N9    C10  N11  C12   180.00   0.0  0
 MFE  CONST_30  N9    C10  C19  C18     0.00   0.0  0
 MFE  CONST_31  N9    C10  C19  C14   180.00   0.0  0
 MFE  CONST_32  H41   C4   C3   C2    180.00   0.0  0
 MFE  CONST_33  H61   C6   C7   C2    180.00   0.0  0
 MFE  CONST_34  H71   C7   C2   C3    180.00   0.0  0
 MFE  CONST_35  H31   C3   C4   C5    180.00   0.0  0
 MFE  CONST_36  H151  C15  C14  N13     0.00   0.0  0
 MFE  CONST_37  H171  C17  C16  C15   180.00   0.0  0
 MFE  CONST_38  H181  C18  C17  C16   180.00   0.0  0
 MFE  CONST_39  H161  C16  C17  C18   180.00   0.0  0
 MFE  CONST_40  H121  C12  N11  C10   180.00   0.0  0
 MFE  CONST_41  N11   C10  N9   C8      0.00   0.0  0
 MFE  CONST_42  C19   C10  N9   C8    180.00   0.0  0
 MFE  CONST_43  H91   N9   C10  C19     0.00   0.0  0
 MFE  Var_01    N9    C8   C5   C4     74.50  30.0  2
 MFE  Var_02    C10   N9   C8   C5   -165.25  30.0  3

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
 MFE  plan-1  C2    0.020
 MFE  plan-1  C3    0.020
 MFE  plan-1  C4    0.020
 MFE  plan-1  C5    0.020
 MFE  plan-1  C6    0.020
 MFE  plan-1  C7    0.020
 MFE  plan-1  C8    0.020
 MFE  plan-1  CL1   0.020
 MFE  plan-1  H31   0.020
 MFE  plan-1  H41   0.020
 MFE  plan-1  H61   0.020
 MFE  plan-1  H71   0.020
 MFE  plan-2  C12   0.020
 MFE  plan-2  N13   0.020
 MFE  plan-2  C15   0.020
 MFE  plan-2  C16   0.020
 MFE  plan-2  C17   0.020
 MFE  plan-2  C18   0.020
 MFE  plan-2  C19   0.020
 MFE  plan-2  C10   0.020
 MFE  plan-2  C14   0.020
 MFE  plan-2  N11   0.020
 MFE  plan-2  N9    0.020
 MFE  plan-2  H151  0.020
 MFE  plan-2  H161  0.020
 MFE  plan-2  H171  0.020
 MFE  plan-2  H181  0.020
 MFE  plan-2  H121  0.020
 MFE  plan-3  C8    0.020
 MFE  plan-3  C10   0.020
 MFE  plan-3  N9    0.020
 MFE  plan-3  H91   0.020

