# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 20:58:01 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(4-methylpiperazin-1-yl)quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ncnc3ccccc23
#
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
 12I  12I  4-(4-methylpiperazin-1-yl)quinazoline  ligand  33  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_12I
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
 12I  N1    N  N     0  -0.452   2.9123  -1.7172   0.2191
 12I  C2    C  CR16  0   0.038   1.8575  -2.4377   0.4665
 12I  C3    C  CR66  0   0.237   2.6912  -0.3888   0.0312
 12I  N3    N  NT    0  -0.491  -0.9882  -0.4056   0.0523
 12I  C4    C  CR66  0  -0.019   1.3904   0.1608   0.0529
 12I  N4    N  NT    0  -0.416  -3.7261   0.2794  -0.2784
 12I  C5    C  CR16  0  -0.298   1.2367   1.5616   0.0470
 12I  C6    C  CR16  0  -0.261   2.3297   2.3792  -0.0825
 12I  C7    C  CR16  0  -0.242   3.6166   1.8255  -0.2044
 12I  C8    C  CR6   0   0.515   0.3132  -0.7864   0.1705
 12I  C9    C  CH2   0  -0.303  -2.0313  -1.3142   0.5011
 12I  C10   C  CH2   0  -0.281  -3.2750  -0.5140   0.8469
 12I  C11   C  CH2   0  -0.276  -2.6784   1.1755  -0.7221
 12I  C17   C  CR16  0  -0.307   3.7981   0.4691  -0.1359
 12I  C12   C  CH2   0  -0.338  -1.4373   0.3903  -1.0880
 12I  N9    N  N     0  -0.469   0.5747  -2.0487   0.4426
 12I  C13   C  CH3   0  -0.517  -4.9449   0.9947   0.0245
 12I  H2    H  HCR6  0   0.251   2.0195  -3.4878   0.6891
 12I  H17   H  HCR6  0   0.262   4.7878   0.0329  -0.1808
 12I  H91C  H  HCH2  0   0.228  -2.2603  -2.0589  -0.2709
 12I  H92C  H  HCH2  0   0.260  -1.6928  -1.8496   1.3852
 12I  H121  H  HCH2  0   0.272  -0.6571   1.0604  -1.4356
 12I  H122  H  HCH2  0   0.249  -1.6706  -0.2863  -1.9202
 12I  H5    H  HCR6  0   0.277   0.2590   2.0041   0.1808
 12I  H101  H  HCH2  0   0.196  -3.0601   0.1124   1.7303
 12I  H102  H  HCH2  0   0.244  -4.0663  -1.2108   1.1323
 12I  H111  H  HCH2  0   0.245  -3.0214   1.7183  -1.6058
 12I  H112  H  HCH2  0   0.199  -2.4259   1.9272   0.0465
 12I  H131  H  HCH3  0   0.194  -4.8266   1.7236   0.8406
 12I  H132  H  HCH3  0   0.234  -5.2893   1.5354  -0.8584
 12I  H133  H  HCH3  0   0.234  -5.7287   0.2930   0.3137
 12I  H6    H  HCR6  0   0.267   2.2040   3.4534  -0.0788
 12I  H7    H  HCR6  0   0.268   4.4704   2.4796  -0.3228

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
 12I  N1   C2    aromatic  1.301  0.020  1.301
 12I  N1   C3    aromatic  1.360  0.020  1.360
 12I  C2   N9    aromatic  1.341  0.020  1.341
 12I  C3   C4    aromatic  1.412  0.020  1.412
 12I  C3   C17   aromatic  1.410  0.020  1.410
 12I  N3   C8    single    1.361  0.020  1.361
 12I  N3   C9    single    1.454  0.020  1.454
 12I  N3   C12   single    1.461  0.020  1.461
 12I  C4   C5    aromatic  1.409  0.020  1.409
 12I  C4   C8    aromatic  1.439  0.020  1.439
 12I  N4   C10   single    1.449  0.020  1.449
 12I  N4   C11   single    1.448  0.020  1.448
 12I  N4   C13   single    1.445  0.020  1.445
 12I  C5   C6    aromatic  1.371  0.020  1.371
 12I  C6   C7    aromatic  1.406  0.020  1.406
 12I  C7   C17   aromatic  1.370  0.020  1.370
 12I  C8   N9    aromatic  1.317  0.020  1.317
 12I  C9   C10   single    1.519  0.020  1.519
 12I  C11  C12   single    1.513  0.020  1.513
 12I  C2   H2    single    0.930  0.020  1.080
 12I  C17  H17   single    0.930  0.020  1.080
 12I  C9   H91C  single    0.970  0.020  1.090
 12I  C9   H92C  single    0.970  0.020  1.090
 12I  C12  H121  single    0.970  0.020  1.090
 12I  C12  H122  single    0.970  0.020  1.090
 12I  C5   H5    single    0.930  0.020  1.080
 12I  C10  H101  single    0.970  0.020  1.090
 12I  C10  H102  single    0.970  0.020  1.090
 12I  C11  H111  single    0.970  0.020  1.090
 12I  C11  H112  single    0.970  0.020  1.090
 12I  C13  H131  single    0.970  0.020  1.090
 12I  C13  H132  single    0.970  0.020  1.090
 12I  C13  H133  single    0.970  0.020  1.090
 12I  C6   H6    single    0.930  0.020  1.080
 12I  C7   H7    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
 12I  C3    N1   C2    115.81  3.000
 12I  H2    C2   N9    115.29  3.000
 12I  H2    C2   N1    116.97  3.000
 12I  N9    C2   N1    127.71  3.000
 12I  C17   C3   C4    119.21  3.000
 12I  C17   C3   N1    118.88  3.000
 12I  C4    C3   N1    121.86  3.000
 12I  C12   N3   C9    111.14  3.000
 12I  C12   N3   C8    120.92  3.000
 12I  C9    N3   C8    118.96  3.000
 12I  C8    C4   C5    124.95  3.000
 12I  C8    C4   C3    115.75  3.000
 12I  C5    C4   C3    119.16  3.000
 12I  C13   N4   C11   111.59  3.000
 12I  C13   N4   C10   111.77  3.000
 12I  C11   N4   C10   110.58  3.000
 12I  H5    C5   C6    119.24  3.000
 12I  H5    C5   C4    120.32  3.000
 12I  C6    C5   C4    120.40  3.000
 12I  H6    C6   C7    119.85  3.000
 12I  H6    C6   C5    119.95  3.000
 12I  C7    C6   C5    120.20  3.000
 12I  H7    C7   C17   119.95  3.000
 12I  H7    C7   C6    119.58  3.000
 12I  C17   C7   C6    120.44  3.000
 12I  N9    C8   C4    119.93  3.000
 12I  N9    C8   N3    118.41  3.000
 12I  C4    C8   N3    121.63  3.000
 12I  H92C  C9   H91C  107.63  3.000
 12I  H92C  C9   C10   109.22  3.000
 12I  H91C  C9   C10   110.31  3.000
 12I  H92C  C9   N3    109.58  3.000
 12I  H91C  C9   N3    110.90  3.000
 12I  C10   C9   N3    109.17  3.000
 12I  H102  C10  H101  107.08  3.000
 12I  H102  C10  C9    108.46  3.000
 12I  H101  C10  C9    108.77  3.000
 12I  H102  C10  N4    109.07  3.000
 12I  H101  C10  N4    111.80  3.000
 12I  C9    C10  N4    111.51  3.000
 12I  H112  C11  H111  107.25  3.000
 12I  H112  C11  C12   109.51  3.000
 12I  H111  C11  C12   108.65  3.000
 12I  H112  C11  N4    111.92  3.000
 12I  H111  C11  N4    109.15  3.000
 12I  C12   C11  N4    110.26  3.000
 12I  H17   C17  C7    121.20  3.000
 12I  H17   C17  C3    118.51  3.000
 12I  C7    C17  C3    120.27  3.000
 12I  H122  C12  H121  106.89  3.000
 12I  H122  C12  C11   109.19  3.000
 12I  H121  C12  C11   110.27  3.000
 12I  H122  C12  N3    108.73  3.000
 12I  H121  C12  N3    111.42  3.000
 12I  C11   C12  N3    110.24  3.000
 12I  C8    N9   C2    118.14  3.000
 12I  H133  C13  H132  107.85  3.000
 12I  H133  C13  H131  107.86  3.000
 12I  H132  C13  H131  107.81  3.000
 12I  H133  C13  N4    110.06  3.000
 12I  H132  C13  N4    109.99  3.000
 12I  H131  C13  N4    113.11  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
 12I  CONST_01  C8    N9   C2   N1      0.00   0.0  0
 12I  CONST_02  C5    C4   C3   N1    180.00   0.0  0
 12I  CONST_03  C8    C4   C3   N1      0.00   0.0  0
 12I  CONST_04  C7    C17  C3   N1    180.00   0.0  0
 12I  CONST_05  C4    C3   N1   C2      0.00   0.0  0
 12I  CONST_06  C17   C3   N1   C2    180.00   0.0  0
 12I  CONST_07  C4    C8   N9   C2      0.00   0.0  0
 12I  CONST_08  N9    C2   N1   C3      0.00   0.0  0
 12I  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 12I  CONST_10  N9    C8   C4   C3      0.00   0.0  0
 12I  CONST_11  C6    C7   C17  C3      0.00   0.0  0
 12I  CONST_12  C7    C17  C3   C4      0.00   0.0  0
 12I  CONST_13  C7    C6   C5   C4      0.00   0.0  0
 12I  CONST_14  C17   C3   C4   C5      0.00   0.0  0
 12I  CONST_15  N9    C8   C4   C5    180.00   0.0  0
 12I  CONST_16  C17   C7   C6   C5      0.00   0.0  0
 12I  CONST_17  C8    C4   C5   C6    180.00   0.0  0
 12I  CONST_18  C17   C3   C4   C8    180.00   0.0  0
 12I  CONST_19  N3    C8   N9   C2    180.00   0.0  0
 12I  CONST_20  N3    C8   C4   C3    180.00   0.0  0
 12I  CONST_21  C5    C4   C8   N3      0.00   0.0  0
 12I  CONST_22  H17   C17  C3   N1      0.00   0.0  0
 12I  CONST_23  H2    C2   N1   C3    180.00   0.0  0
 12I  CONST_24  H5    C5   C4   C3    180.00   0.0  0
 12I  CONST_25  H7    C7   C17  C3    180.00   0.0  0
 12I  CONST_26  H6    C6   C5   C4    180.00   0.0  0
 12I  Var_01    N4    C10  C9   N3     56.98  30.0  1
 12I  Var_02    N4    C11  C12  N3    -57.45  30.0  1
 12I  Var_03    C9    N3   C8   C4   -164.90  30.0  2
 12I  Var_04    C10   C9   N3   C8    155.43  30.0  1
 12I  Var_05    C11   C12  N3   C8   -155.16  30.0  1
 12I  Var_06    C11   N4   C10  C9    -57.73  30.0  1
 12I  Var_07    C12   C11  N4   C10    57.39  30.0  1
 12I  Var_08    H131  C13  N4   C10    62.66  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
 12I  plan-1  N1   0.020
 12I  plan-1  C2   0.020
 12I  plan-1  C3   0.020
 12I  plan-1  N3   0.020
 12I  plan-1  C4   0.020
 12I  plan-1  C5   0.020
 12I  plan-1  C6   0.020
 12I  plan-1  C7   0.020
 12I  plan-1  C8   0.020
 12I  plan-1  C17  0.020
 12I  plan-1  N9   0.020
 12I  plan-1  H2   0.020
 12I  plan-1  H17  0.020
 12I  plan-1  H5   0.020
 12I  plan-1  H6   0.020
 12I  plan-1  H7   0.020

