# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:12:40 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-(4-methyl-1,4-diazepan-1-yl)quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(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
 4MQ  4MQ  4-(4-methyl-1,4-diazepan-1-yl)quinazoline  ligand  36  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MQ
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
 4MQ  N1    N  N     0  -0.467  -3.0848  -0.8395   1.2748
 4MQ  C2    C  CR16  0   0.037  -2.0831  -1.4412   1.8509
 4MQ  C3    C  CR66  0   0.232  -2.7470   0.0158   0.2742
 4MQ  N3    N  NT    0  -0.473   0.8137  -0.9112  -0.0165
 4MQ  C4    C  CR66  0  -0.022  -1.4101   0.1920  -0.1652
 4MQ  N4    N  NT    0  -0.416   3.4393   0.4308  -0.2328
 4MQ  C5    C  CR16  0  -0.295  -1.1434   1.2489  -1.0610
 4MQ  C6    C  CR16  0  -0.262  -2.1559   2.0168  -1.5791
 4MQ  C7    C  CR16  0  -0.245  -3.4886   1.7637  -1.2218
 4MQ  C8    C  CR6   0   0.526  -0.4404  -0.7092   0.4298
 4MQ  C9    C  CH2   0  -0.359   1.3699  -0.4775  -1.2861
 4MQ  C10   C  CH2   0  -0.282   2.3633   0.6721  -1.1793
 4MQ  C17   C  CR16  0  -0.311  -3.7755   0.7894  -0.3033
 4MQ  C12   C  CH2   0  -0.307   1.7526  -1.6927   0.7824
 4MQ  N9    N  N     0  -0.487  -0.8008  -1.4161   1.4953
 4MQ  C13   C  CH3   0  -0.525   4.5501   1.3283  -0.4872
 4MQ  C15   C  CH2   0  -0.290   2.9847   0.5144   1.1529
 4MQ  C16   C  CH2   0  -0.433   2.5460  -0.8235   1.7482
 4MQ  H2    H  HCR6  0   0.245  -2.3122  -2.0577   2.7158
 4MQ  H17   H  HCR6  0   0.259  -4.7910   0.6122   0.0269
 4MQ  H91C  H  HCH2  0   0.269   1.8906  -1.3370  -1.7132
 4MQ  H92C  H  HCH2  0   0.274   0.5787  -0.2326  -1.9906
 4MQ  H121  H  HCH2  0   0.267   1.2265  -2.4783   1.3172
 4MQ  H122  H  HCH2  0   0.244   2.4328  -2.1768   0.0833
 4MQ  H5    H  HCR6  0   0.271  -0.1331   1.5107  -1.3282
 4MQ  H101  H  HCH2  0   0.203   1.8407   1.6142  -0.9415
 4MQ  H102  H  HCH2  0   0.247   2.7937   0.8002  -2.1751
 4MQ  H131  H  HCH3  0   0.195   4.2972   2.3918  -0.3576
 4MQ  H132  H  HCH3  0   0.235   5.3748   1.0989   0.1882
 4MQ  H133  H  HCH3  0   0.233   4.9128   1.1960  -1.5075
 4MQ  H151  H  HCH2  0   0.242   3.7996   0.9015   1.7674
 4MQ  H152  H  HCH2  0   0.206   2.1701   1.2487   1.2491
 4MQ  H6    H  HCR6  0   0.264  -1.9212   2.8274  -2.2556
 4MQ  H7    H  HCR6  0   0.265  -4.2842   2.3620  -1.6464
 4MQ  H161  H  HCH2  0   0.229   1.9550  -0.6216   2.6448
 4MQ  H162  H  HCH2  0   0.232   3.4198  -1.3957   2.0701

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
 4MQ  N1   C2    aromatic  1.303  0.020  1.303
 4MQ  N1   C3    aromatic  1.359  0.020  1.359
 4MQ  C2   N9    aromatic  1.331  0.020  1.331
 4MQ  C3   C4    aromatic  1.418  0.020  1.418
 4MQ  C3   C17   aromatic  1.411  0.020  1.411
 4MQ  N3   C8    single    1.346  0.020  1.346
 4MQ  N3   C9    single    1.452  0.020  1.452
 4MQ  N3   C12   single    1.460  0.020  1.460
 4MQ  C4   C5    aromatic  1.411  0.020  1.411
 4MQ  C4   C8    aromatic  1.451  0.020  1.451
 4MQ  N4   C10   single    1.453  0.020  1.453
 4MQ  N4   C13   single    1.451  0.020  1.451
 4MQ  N4   C15   single    1.461  0.020  1.461
 4MQ  C5   C6    aromatic  1.372  0.020  1.372
 4MQ  C6   C7    aromatic  1.403  0.020  1.403
 4MQ  C7   C17   aromatic  1.369  0.020  1.369
 4MQ  C8   N9    aromatic  1.328  0.020  1.328
 4MQ  C9   C10   single    1.523  0.020  1.523
 4MQ  C12  C16   single    1.522  0.020  1.522
 4MQ  C15  C16   single    1.529  0.020  1.529
 4MQ  C2   H2    single    0.930  0.020  1.080
 4MQ  C17  H17   single    0.930  0.020  1.080
 4MQ  C9   H91C  single    0.970  0.020  1.090
 4MQ  C9   H92C  single    0.970  0.020  1.090
 4MQ  C12  H121  single    0.970  0.020  1.090
 4MQ  C12  H122  single    0.970  0.020  1.090
 4MQ  C5   H5    single    0.930  0.020  1.080
 4MQ  C10  H101  single    0.970  0.020  1.090
 4MQ  C10  H102  single    0.970  0.020  1.090
 4MQ  C13  H131  single    0.970  0.020  1.090
 4MQ  C13  H132  single    0.970  0.020  1.090
 4MQ  C13  H133  single    0.970  0.020  1.090
 4MQ  C15  H151  single    0.970  0.020  1.090
 4MQ  C15  H152  single    0.970  0.020  1.090
 4MQ  C6   H6    single    0.930  0.020  1.080
 4MQ  C7   H7    single    0.930  0.020  1.080
 4MQ  C16  H161  single    0.970  0.020  1.090
 4MQ  C16  H162  single    0.970  0.020  1.090

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
 4MQ  C3    N1   C2    115.16  3.000
 4MQ  H2    C2   N9    115.25  3.000
 4MQ  H2    C2   N1    116.87  3.000
 4MQ  N9    C2   N1    127.87  3.000
 4MQ  C17   C3   C4    119.50  3.000
 4MQ  C17   C3   N1    117.73  3.000
 4MQ  C4    C3   N1    122.72  3.000
 4MQ  C12   N3   C9    113.08  3.000
 4MQ  C12   N3   C8    119.87  3.000
 4MQ  C9    N3   C8    127.00  3.000
 4MQ  C8    C4   C5    126.81  3.000
 4MQ  C8    C4   C3    115.20  3.000
 4MQ  C5    C4   C3    117.90  3.000
 4MQ  C15   N4   C13   111.67  3.000
 4MQ  C15   N4   C10   112.20  3.000
 4MQ  C13   N4   C10   110.49  3.000
 4MQ  H5    C5   C6    117.53  3.000
 4MQ  H5    C5   C4    121.12  3.000
 4MQ  C6    C5   C4    121.29  3.000
 4MQ  H6    C6   C7    120.04  3.000
 4MQ  H6    C6   C5    119.70  3.000
 4MQ  C7    C6   C5    120.26  3.000
 4MQ  H7    C7   C17   120.17  3.000
 4MQ  H7    C7   C6    119.92  3.000
 4MQ  C17   C7   C6    119.88  3.000
 4MQ  N9    C8   C4    118.55  3.000
 4MQ  N9    C8   N3    116.02  3.000
 4MQ  C4    C8   N3    125.42  3.000
 4MQ  H92C  C9   H91C  105.71  3.000
 4MQ  H92C  C9   C10   110.49  3.000
 4MQ  H91C  C9   C10   108.10  3.000
 4MQ  H92C  C9   N3    110.79  3.000
 4MQ  H91C  C9   N3    106.83  3.000
 4MQ  C10   C9   N3    114.45  3.000
 4MQ  H102  C10  H101  106.44  3.000
 4MQ  H102  C10  C9    106.35  3.000
 4MQ  H101  C10  C9    110.53  3.000
 4MQ  H102  C10  N4    108.75  3.000
 4MQ  H101  C10  N4    110.62  3.000
 4MQ  C9    C10  N4    113.78  3.000
 4MQ  H17   C17  C7    121.17  3.000
 4MQ  H17   C17  C3    118.00  3.000
 4MQ  C7    C17  C3    120.80  3.000
 4MQ  H122  C12  H121  107.28  3.000
 4MQ  H122  C12  C16   109.61  3.000
 4MQ  H121  C12  C16   110.67  3.000
 4MQ  H122  C12  N3    106.76  3.000
 4MQ  H121  C12  N3    110.19  3.000
 4MQ  C16   C12  N3    112.13  3.000
 4MQ  C8    N9   C2    119.06  3.000
 4MQ  H133  C13  H132  107.60  3.000
 4MQ  H133  C13  H131  107.68  3.000
 4MQ  H132  C13  H131  107.70  3.000
 4MQ  H133  C13  N4    110.10  3.000
 4MQ  H132  C13  N4    109.89  3.000
 4MQ  H131  C13  N4    113.65  3.000
 4MQ  H152  C15  H151  105.47  3.000
 4MQ  H152  C15  C16   109.72  3.000
 4MQ  H151  C15  C16   107.79  3.000
 4MQ  H152  C15  N4    110.57  3.000
 4MQ  H151  C15  N4    108.78  3.000
 4MQ  C16   C15  N4    114.12  3.000
 4MQ  H162  C16  H161  106.71  3.000
 4MQ  H162  C16  C15   110.09  3.000
 4MQ  H161  C16  C15   108.24  3.000
 4MQ  H162  C16  C12   107.73  3.000
 4MQ  H161  C16  C12   110.14  3.000
 4MQ  C15   C16  C12   113.72  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
 4MQ  CONST_01  C8   N9   C2   N1    0.00  0.0  0
 4MQ  CONST_02  C5   C4   C3   N1  180.00  0.0  0
 4MQ  CONST_03  C8   C4   C3   N1    0.00  0.0  0
 4MQ  CONST_04  C7   C17  C3   N1  180.00  0.0  0
 4MQ  CONST_05  C4   C3   N1   C2    0.00  0.0  0
 4MQ  CONST_06  C17  C3   N1   C2  180.00  0.0  0
 4MQ  CONST_07  C4   C8   N9   C2    0.00  0.0  0
 4MQ  CONST_08  N9   C2   N1   C3    0.00  0.0  0
 4MQ  CONST_09  C6   C5   C4   C3    0.00  0.0  0
 4MQ  CONST_10  N9   C8   C4   C3    0.00  0.0  0
 4MQ  CONST_11  C6   C7   C17  C3    0.00  0.0  0
 4MQ  CONST_12  C7   C17  C3   C4    0.00  0.0  0
 4MQ  CONST_13  C7   C6   C5   C4    0.00  0.0  0
 4MQ  CONST_14  C17  C3   C4   C5    0.00  0.0  0
 4MQ  CONST_16  C17  C7   C6   C5    0.00  0.0  0
 4MQ  CONST_17  C8   C4   C5   C6  180.00  0.0  0
 4MQ  CONST_18  C17  C3   C4   C8  180.00  0.0  0
 4MQ  CONST_19  N3   C8   N9   C2  180.00  0.0  0
 4MQ  CONST_20  N3   C8   C4   C3  180.00  0.0  0
 4MQ  CONST_22  H17  C17  C3   N1    0.00  0.0  0
 4MQ  CONST_23  H2   C2   N1   C3  180.00  0.0  0
 4MQ  CONST_24  H5   C5   C4   C3  180.00  0.0  0
 4MQ  CONST_25  H7   C7   C17  C3  180.00  0.0  0
 4MQ  CONST_26  H6   C6   C5   C4  180.00  0.0  0

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
 4MQ  plan-1  N1   0.020
 4MQ  plan-1  C2   0.020
 4MQ  plan-1  C3   0.020
 4MQ  plan-1  N3   0.020
 4MQ  plan-1  C4   0.020
 4MQ  plan-1  C5   0.020
 4MQ  plan-1  C6   0.020
 4MQ  plan-1  C7   0.020
 4MQ  plan-1  C8   0.020
 4MQ  plan-1  C17  0.020
 4MQ  plan-1  N9   0.020
 4MQ  plan-1  H2   0.020
 4MQ  plan-1  H17  0.020
 4MQ  plan-1  H5   0.020
 4MQ  plan-1  H6   0.020
 4MQ  plan-1  H7   0.020

