# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:23:31 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)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
 SDW  SDW  "2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine"
  ligand  35  21  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SDW
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
 SDW  C1   C  CR16  0  -0.208  21.9291  17.2883  -13.6532
 SDW  C2   C  CR16  0  -0.357  21.9146  17.3528  -15.0336
 SDW  C3   C  CR16  0  -0.212  19.5266  17.3156  -13.6465
 SDW  C5   C  CR6   0   0.376  20.7117  17.3995  -15.7471
 SDW  C6   C  CR6   0   0.547  19.8831  17.5699  -18.1013
 SDW  C7   C  CR6   0   0.424  17.6982  17.7892  -18.7501
 SDW  C8   C  CH1   0  -0.369  16.2899  17.8882  -18.3213
 SDW  C11  C  CR66  0   0.235  19.2404  17.7363  -20.4134
 SDW  C10  C  CH2   0  -0.470  15.8030  17.0861  -17.1405
 SDW  C9   C  CH2   0  -0.468  15.9354  18.5609  -17.0202
 SDW  C12  C  CR16  0  -0.313  19.5438  17.7759  -21.7895
 SDW  C15  C  CR16  0  -0.311  21.6166  17.4941  -19.9477
 SDW  C16  C  CR66  0  -0.034  20.2920  17.5962  -19.4837
 SDW  C    C  CR6   0  -0.243  20.7274  17.2700  -12.9587
 SDW  C4   C  CR16  0  -0.306  19.5119  17.3805  -15.0335
 SDW  N    N  NH1   0  -0.788  20.8256  17.4537  -17.1349
 SDW  C14  C  CR16  0  -0.252  21.8880  17.5348  -21.2923
 SDW  C13  C  CR16  0  -0.245  20.8419  17.6783  -22.2183
 SDW  N2   N  N     0  -0.483  17.9403  17.8341  -20.0318
 SDW  N1   N  N     0  -0.514  18.6190  17.6601  -17.7740
 SDW  H1   H  HCR6  0   0.281  22.8787  17.2548  -13.1369
 SDW  H2   H  HCR6  0   0.281  22.8592  17.3670  -15.5648
 SDW  H3   H  HCR6  0   0.278  18.5818  17.3013  -13.1201
 SDW  H4   H  HCH1  0   0.266  15.5949  18.0152  -19.1416
 SDW  H5   H  HCH2  0   0.262  14.8126  16.6569  -17.2168
 SDW  H6   H  HCH2  0   0.256  16.5270  16.4652  -16.6291
 SDW  H7   H  HCH2  0   0.255  16.7502  18.9521  -16.4251
 SDW  H8   H  HCH2  0   0.262  15.0371  19.1642  -17.0118
 SDW  H9   H  HCR6  0   0.261  18.7279  17.8844  -22.4924
 SDW  H10  H  HCR6  0   0.260  22.4497  17.3778  -19.2664
 SDW  H11  H  HCR6  0   0.317  18.5668  17.4160  -15.5476
 SDW  H12  H  HNH1  0   0.433  21.7801  17.4201  -17.4549
 SDW  H13  H  HCR6  0   0.267  22.9093  17.4548  -21.6388
 SDW  H14  H  HCR6  0   0.266  21.0647  17.7099  -23.2769
 SDW  I    I  I     0   0.046  20.7335  17.1737  -10.8593

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
 SDW  C13  C12  aromatic  1.371  0.020  1.371
 SDW  C13  C14  aromatic  1.404  0.020  1.404
 SDW  C12  C11  aromatic  1.410  0.020  1.410
 SDW  C14  C15  aromatic  1.372  0.020  1.372
 SDW  C11  N2   aromatic  1.358  0.020  1.358
 SDW  C11  C16  aromatic  1.411  0.020  1.411
 SDW  C15  C16  aromatic  1.407  0.020  1.407
 SDW  N2   C7   aromatic  1.305  0.020  1.305
 SDW  C16  C6   aromatic  1.442  0.020  1.442
 SDW  C7   C8   single    1.475  0.020  1.475
 SDW  C7   N1   aromatic  1.348  0.020  1.348
 SDW  C6   N1   aromatic  1.309  0.020  1.309
 SDW  C6   N    single    1.355  0.020  1.355
 SDW  C8   C10  single    1.508  0.020  1.508
 SDW  C8   C9   single    1.507  0.020  1.507
 SDW  N    C5   single    1.393  0.020  1.393
 SDW  C10  C9   single    1.486  0.020  1.486
 SDW  C5   C4   aromatic  1.396  0.020  1.396
 SDW  C5   C2   aromatic  1.399  0.020  1.399
 SDW  C4   C3   aromatic  1.389  0.020  1.389
 SDW  C2   C1   aromatic  1.382  0.020  1.382
 SDW  C3   C    aromatic  1.385  0.020  1.385
 SDW  C1   C    aromatic  1.388  0.020  1.388
 SDW  C    I    single    2.102  0.020  2.102
 SDW  C1   H1   single    0.930  0.020  1.080
 SDW  C2   H2   single    0.930  0.020  1.080
 SDW  C3   H3   single    0.930  0.020  1.080
 SDW  C8   H4   single    0.970  0.020  1.090
 SDW  C10  H5   single    0.970  0.020  1.090
 SDW  C10  H6   single    0.970  0.020  1.090
 SDW  C9   H7   single    0.970  0.020  1.090
 SDW  C9   H8   single    0.970  0.020  1.090
 SDW  C12  H9   single    0.930  0.020  1.080
 SDW  C15  H10  single    0.930  0.020  1.080
 SDW  C4   H11  single    0.930  0.020  1.080
 SDW  N    H12  single    0.860  0.020  1.020
 SDW  C14  H13  single    0.930  0.020  1.080
 SDW  C13  H14  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
 SDW  H1   C1   C    121.40  3.000
 SDW  H1   C1   C2   119.18  3.000
 SDW  C    C1   C2   119.42  3.000
 SDW  H2   C2   C5   119.92  3.000
 SDW  H2   C2   C1   118.75  3.000
 SDW  C5   C2   C1   121.32  3.000
 SDW  H3   C3   C4   118.52  3.000
 SDW  H3   C3   C    121.02  3.000
 SDW  C4   C3   C    120.46  3.000
 SDW  N    C5   C4   125.44  3.000
 SDW  C4   C5   C2   118.53  3.000
 SDW  N    C5   C2   116.03  3.000
 SDW  N1   C6   N    119.95  3.000
 SDW  N    C6   C16  119.22  3.000
 SDW  N1   C6   C16  120.82  3.000
 SDW  N1   C7   N2   125.99  3.000
 SDW  N1   C7   C8   116.61  3.000
 SDW  N2   C7   C8   117.40  3.000
 SDW  H4   C8   C9   116.80  3.000
 SDW  H4   C8   C10  116.64  3.000
 SDW  C9   C8   C10   59.03  3.000
 SDW  H4   C8   C7   113.60  3.000
 SDW  C9   C8   C7   120.36  3.000
 SDW  C10  C8   C7   120.00  3.000
 SDW  N2   C11  C16  122.38  3.000
 SDW  C16  C11  C12  119.06  3.000
 SDW  N2   C11  C12  118.57  3.000
 SDW  H6   C10  H5   114.71  3.000
 SDW  H6   C10  C9   118.14  3.000
 SDW  H5   C10  C9   118.75  3.000
 SDW  H6   C10  C8   117.33  3.000
 SDW  H5   C10  C8   116.82  3.000
 SDW  C9   C10  C8    60.44  3.000
 SDW  H8   C9   H7   114.78  3.000
 SDW  H8   C9   C10  118.69  3.000
 SDW  H7   C9   C10  118.07  3.000
 SDW  H8   C9   C8   116.79  3.000
 SDW  H7   C9   C8   117.32  3.000
 SDW  C10  C9   C8    60.53  3.000
 SDW  H9   C12  C13  121.19  3.000
 SDW  H9   C12  C11  118.33  3.000
 SDW  C13  C12  C11  120.48  3.000
 SDW  H10  C15  C14  117.89  3.000
 SDW  H10  C15  C16  121.65  3.000
 SDW  C14  C15  C16  120.46  3.000
 SDW  C15  C16  C11  119.45  3.000
 SDW  C15  C16  C6   125.57  3.000
 SDW  C11  C16  C6   114.98  3.000
 SDW  I    C    C3   120.02  3.000
 SDW  I    C    C1   119.86  3.000
 SDW  C3   C    C1   120.12  3.000
 SDW  H11  C4   C5   120.66  3.000
 SDW  H11  C4   C3   119.20  3.000
 SDW  C5   C4   C3   120.14  3.000
 SDW  H12  N    C6   115.81  3.000
 SDW  H12  N    C5   113.12  3.000
 SDW  C6   N    C5   131.06  3.000
 SDW  H13  C14  C13  119.98  3.000
 SDW  H13  C14  C15  119.90  3.000
 SDW  C13  C14  C15  120.12  3.000
 SDW  H14  C13  C14  119.65  3.000
 SDW  H14  C13  C12  119.93  3.000
 SDW  C14  C13  C12  120.43  3.000
 SDW  C11  N2   C7   116.80  3.000
 SDW  C7   N1   C6   119.02  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
 SDW  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 SDW  CONST_02  C4   C3   C    C1      0.00   0.0  0
 SDW  CONST_03  C3   C4   C5   C2      0.00   0.0  0
 SDW  CONST_04  C3   C    C1   C2      0.00   0.0  0
 SDW  CONST_05  C    C3   C4   C5      0.00   0.0  0
 SDW  CONST_06  C    C1   C2   C5      0.00   0.0  0
 SDW  CONST_07  C12  C11  C16  C6    180.00   0.0  0
 SDW  CONST_08  N2   C11  C16  C6      0.00   0.0  0
 SDW  CONST_09  C14  C15  C16  C6    180.00   0.0  0
 SDW  CONST_10  N2   C7   N1   C6      0.00   0.0  0
 SDW  CONST_11  C12  C11  N2   C7    180.00   0.0  0
 SDW  CONST_12  C16  C11  N2   C7      0.00   0.0  0
 SDW  CONST_13  C16  C6   N1   C7      0.00   0.0  0
 SDW  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 SDW  CONST_15  N1   C7   N2   C11     0.00   0.0  0
 SDW  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 SDW  CONST_17  N1   C6   C16  C11     0.00   0.0  0
 SDW  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 SDW  CONST_19  C15  C16  C11  C12     0.00   0.0  0
 SDW  CONST_20  N2   C11  C16  C15   180.00   0.0  0
 SDW  CONST_21  N1   C6   C16  C15   180.00   0.0  0
 SDW  CONST_22  C13  C12  C11  C16     0.00   0.0  0
 SDW  CONST_23  C13  C14  C15  C16     0.00   0.0  0
 SDW  CONST_24  N2   C11  C12  C13   180.00   0.0  0
 SDW  CONST_25  C8   C7   N1   C6    180.00   0.0  0
 SDW  CONST_26  C11  N2   C7   C8    180.00   0.0  0
 SDW  CONST_27  N    C5   C2   C1    180.00   0.0  0
 SDW  CONST_28  I    C    C1   C2    180.00   0.0  0
 SDW  CONST_29  N    C5   C4   C3    180.00   0.0  0
 SDW  CONST_30  N    C6   N1   C7    180.00   0.0  0
 SDW  CONST_31  N    C6   C16  C11   180.00   0.0  0
 SDW  CONST_32  N    C6   C16  C15     0.00   0.0  0
 SDW  CONST_33  C4   C3   C    I     180.00   0.0  0
 SDW  CONST_34  H3   C3   C    C1    180.00   0.0  0
 SDW  CONST_35  H11  C4   C5   C2    180.00   0.0  0
 SDW  CONST_36  H1   C1   C    C3    180.00   0.0  0
 SDW  CONST_37  H3   C3   C4   C5    180.00   0.0  0
 SDW  CONST_38  H1   C1   C2   C5    180.00   0.0  0
 SDW  CONST_39  H10  C15  C16  C6      0.00   0.0  0
 SDW  CONST_40  H14  C13  C12  C11   180.00   0.0  0
 SDW  CONST_41  H10  C15  C16  C11   180.00   0.0  0
 SDW  CONST_42  H13  C14  C13  C12   180.00   0.0  0
 SDW  CONST_43  H14  C13  C14  C15   180.00   0.0  0
 SDW  CONST_44  H9   C12  C11  C16   180.00   0.0  0
 SDW  CONST_45  H13  C14  C15  C16   180.00   0.0  0
 SDW  CONST_46  H11  C4   C3   C     180.00   0.0  0
 SDW  CONST_47  H2   C2   C1   C     180.00   0.0  0
 SDW  CONST_48  H2   C2   C5   C4    180.00   0.0  0
 SDW  CONST_49  H9   C12  C13  C14   180.00   0.0  0
 SDW  CONST_50  H10  C15  C14  C13   180.00   0.0  0
 SDW  CONST_51  H9   C12  C11  N2      0.00   0.0  0
 SDW  Var_01    C9   C10  C8   C7    109.52  30.0  1
 SDW  Var_02    N2   C7   C8   C10   143.36  30.0  3
 SDW  Var_03    N1   C7   C8   C10   -36.64  30.0  3
 SDW  Var_04    N2   C7   C8   C9   -147.15  30.0  3
 SDW  Var_05    N1   C7   C8   C9     32.85  30.0  3
 SDW  Var_06    C6   N    C5   C2   -176.45  30.0  3
 SDW  Var_07    C16  C6   N    C5   -179.77  30.0  3
 SDW  Var_08    N1   C6   N    C5      0.40  30.0  3
 SDW  Var_09    C4   C5   N    C6      3.96  30.0  2
 SDW  Var_10    H5   C10  C8   C7   -141.03  30.0  1
 SDW  Var_11    H6   C10  C8   C7      1.02  30.0  1
 SDW  Var_12    H7   C9   C8   C7     -0.47  30.0  1
 SDW  Var_13    H8   C9   C8   C7    141.66  30.0  1
 SDW  Var_14    H7   C9   C10  C8   -107.23  30.0  1
 SDW  Var_15    H8   C9   C10  C8    106.31  30.0  1
 SDW  Var_16    H5   C10  C9   C8   -106.29  30.0  1
 SDW  Var_17    H6   C10  C9   C8    107.17  30.0  1
 SDW  Var_18    H4   C8   C9   C10   106.42  30.0  1
 SDW  Var_19    H4   C8   C7   N2     -1.45  30.0  2
 SDW  Var_20    H4   C8   C7   N1    178.55  30.0  2
 SDW  Var_21    H12  N    C5   C2      1.99  30.0  3
 SDW  Var_22    H12  N    C6   C16     1.82  30.0  2
 SDW  Var_23    H12  N    C5   C4   -177.60  30.0  3
 SDW  Var_24    H12  N    C6   N1   -178.02  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SDW  chir_01  C8  C7  C10  C9  both

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
 SDW  plan-1  C1   0.020
 SDW  plan-1  C2   0.020
 SDW  plan-1  C3   0.020
 SDW  plan-1  C5   0.020
 SDW  plan-1  C    0.020
 SDW  plan-1  C4   0.020
 SDW  plan-1  N    0.020
 SDW  plan-1  H1   0.020
 SDW  plan-1  H2   0.020
 SDW  plan-1  H3   0.020
 SDW  plan-1  H11  0.020
 SDW  plan-1  I    0.020
 SDW  plan-2  C6   0.020
 SDW  plan-2  C7   0.020
 SDW  plan-2  C8   0.020
 SDW  plan-2  C11  0.020
 SDW  plan-2  C12  0.020
 SDW  plan-2  C15  0.020
 SDW  plan-2  C16  0.020
 SDW  plan-2  N    0.020
 SDW  plan-2  C14  0.020
 SDW  plan-2  C13  0.020
 SDW  plan-2  N2   0.020
 SDW  plan-2  N1   0.020
 SDW  plan-2  H9   0.020
 SDW  plan-2  H10  0.020
 SDW  plan-2  H13  0.020
 SDW  plan-2  H14  0.020

