# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:41:43 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23
#
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
 MQU  MQU  7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine  ligand  41  22  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQU
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
 MQU  C1    C  CH1   0  -0.205  -0.6031   0.1330   2.6272
 MQU  C2    C  CH2   0  -0.123  -0.6969  -1.0918   3.5341
 MQU  O8    O  O2    0  -0.485  -1.4552  -0.7396   4.6570
 MQU  C14   C  CH3   0  -0.398  -1.5641  -1.7866   5.5884
 MQU  C5    C  CH2   0  -0.122   0.0503   1.3371   3.2870
 MQU  O11   O  O2    0  -0.481   1.3382   0.9962   3.7170
 MQU  C18   C  CH3   0  -0.394   2.0065   2.0682   4.3331
 MQU  N22   N  N     0  -0.525  -1.1650   0.7854  -3.8759
 MQU  N23   N  N     0  -0.503   0.7774  -0.4102  -4.5349
 MQU  N24   N  NR5   0  -0.529   0.0574  -0.2250   1.3846
 MQU  C27   C  CR66  0   0.231  -0.8826   0.5035  -2.5830
 MQU  C28   C  CR6   0   0.508  -0.3123   0.3420  -4.7727
 MQU  C29   C  CR6   0   0.433   1.0586  -0.7079  -3.2833
 MQU  C30   C  CR66  0  -0.115   0.2633  -0.2215  -2.1976
 MQU  C31   C  CR56  0   0.086   0.5308  -0.4116  -0.8125
 MQU  C32   C  CR15  0  -0.496   1.5905  -0.9887  -0.0541
 MQU  C33   C  CR15  0  -0.010   1.2618  -0.8485   1.2673
 MQU  C34   C  CR56  0   0.335  -0.4014   0.0670   0.1243
 MQU  C35   C  CR16  0  -0.284  -1.5652   0.7507  -0.2592
 MQU  C36   C  CR16  0  -0.358  -1.7879   0.9688  -1.5898
 MQU  H1    H  HCH1  0   0.287  -1.6228   0.4279   2.3724
 MQU  H21   H  HCH2  0   0.212   0.3013  -1.4379   3.8317
 MQU  H22   H  HCH2  0   0.224  -1.1698  -1.9105   2.9737
 MQU  H141  H  HCH3  0   0.237  -2.1542  -1.4265   6.4300
 MQU  H142  H  HCH3  0   0.207  -2.0659  -2.6638   5.1640
 MQU  H143  H  HCH3  0   0.208  -0.5840  -2.1049   5.9618
 MQU  H51   H  HCH2  0   0.218   0.0810   2.1649   2.5645
 MQU  H52   H  HCH2  0   0.218  -0.5757   1.6701   4.1250
 MQU  H181  H  HCH3  0   0.236   2.9970   1.7230   4.6261
 MQU  H182  H  HCH3  0   0.207   2.1215   2.9232   3.6568
 MQU  H183  H  HCH3  0   0.207   1.4800   2.4157   5.2294
 MQU  H251  H  HNH2  0   0.385   0.1895   0.4873  -6.7335
 MQU  H252  H  HNH2  0   0.385  -1.2105   1.3499  -6.2873
 MQU  H261  H  HNH2  0   0.393   2.5644  -1.8969  -3.8820
 MQU  H262  H  HNH2  0   0.405   2.1987  -2.0364  -2.2348
 MQU  H32   H  HCR5  0   0.244   2.5149  -1.4235  -0.3953
 MQU  H33   H  HCR5  0   0.291   1.8241  -1.1562   2.1332
 MQU  H35   H  HCR6  0   0.273  -2.2751   1.1152   0.4725
 MQU  H36   H  HCR6  0   0.251  -2.6679   1.5075  -1.9161
 MQU  N25   N  NH2   0  -0.828  -0.5656   0.6065  -6.0805
 MQU  N26   N  NH2   0  -0.827   2.1466  -1.4766  -3.0673

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
 MQU  C1   C2    single    1.527  0.020  1.527
 MQU  C1   C5    single    1.521  0.020  1.521
 MQU  C1   N24   single    1.452  0.020  1.452
 MQU  C1   H1    single    0.970  0.020  1.090
 MQU  C2   O8    single    1.400  0.020  1.400
 MQU  C2   H21   single    0.970  0.020  1.090
 MQU  C2   H22   single    0.970  0.020  1.090
 MQU  O8   C14   single    1.406  0.020  1.406
 MQU  C14  H141  single    0.970  0.020  1.090
 MQU  C14  H142  single    0.970  0.020  1.090
 MQU  C14  H143  single    0.970  0.020  1.090
 MQU  C5   O11   single    1.400  0.020  1.400
 MQU  C5   H51   single    0.970  0.020  1.090
 MQU  C5   H52   single    0.970  0.020  1.090
 MQU  O11  C18   single    1.405  0.020  1.405
 MQU  C18  H181  single    0.970  0.020  1.090
 MQU  C18  H182  single    0.970  0.020  1.090
 MQU  C18  H183  single    0.970  0.020  1.090
 MQU  N22  C27   aromatic  1.353  0.020  1.353
 MQU  N22  C28   aromatic  1.315  0.020  1.315
 MQU  N23  C28   aromatic  1.345  0.020  1.345
 MQU  N23  C29   aromatic  1.317  0.020  1.317
 MQU  N24  C33   aromatic  1.361  0.020  1.361
 MQU  N24  C34   aromatic  1.373  0.020  1.373
 MQU  N25  C28   single    1.358  0.020  1.358
 MQU  N25  H251  single    0.890  0.020  1.040
 MQU  N25  H252  single    0.890  0.020  1.040
 MQU  N26  C29   single    1.350  0.020  1.350
 MQU  N26  H261  single    0.890  0.020  1.040
 MQU  N26  H262  single    0.890  0.020  1.040
 MQU  C27  C30   aromatic  1.410  0.020  1.410
 MQU  C27  C36   aromatic  1.422  0.020  1.422
 MQU  C29  C30   aromatic  1.431  0.020  1.431
 MQU  C30  C31   aromatic  1.423  0.020  1.423
 MQU  C31  C32   aromatic  1.425  0.020  1.425
 MQU  C31  C34   aromatic  1.406  0.020  1.406
 MQU  C32  C33   aromatic  1.369  0.020  1.369
 MQU  C32  H32   single    0.930  0.020  1.080
 MQU  C33  H33   single    0.930  0.020  1.080
 MQU  C34  C35   aromatic  1.403  0.020  1.403
 MQU  C35  C36   aromatic  1.367  0.020  1.367
 MQU  C35  H35   single    0.930  0.020  1.080
 MQU  C36  H36   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
 MQU  H1    C1   N24   106.97  3.000
 MQU  H1    C1   C5    106.78  3.000
 MQU  N24   C1   C5    111.79  3.000
 MQU  H1    C1   C2    107.33  3.000
 MQU  N24   C1   C2    109.78  3.000
 MQU  C5    C1   C2    113.82  3.000
 MQU  H22   C2   H21   107.14  3.000
 MQU  H22   C2   O8    111.31  3.000
 MQU  H21   C2   O8    110.76  3.000
 MQU  H22   C2   C1    108.73  3.000
 MQU  H21   C2   C1    110.98  3.000
 MQU  O8    C2   C1    107.93  3.000
 MQU  C14   O8   C2    112.71  3.000
 MQU  H143  C14  H142  108.00  3.000
 MQU  H143  C14  H141  108.50  3.000
 MQU  H142  C14  H141  108.41  3.000
 MQU  H143  C14  O8    111.89  3.000
 MQU  H142  C14  O8    112.02  3.000
 MQU  H141  C14  O8    107.92  3.000
 MQU  H52   C5   H51   106.81  3.000
 MQU  H52   C5   O11   111.34  3.000
 MQU  H51   C5   O11   111.07  3.000
 MQU  H52   C5   C1    109.05  3.000
 MQU  H51   C5   C1    108.86  3.000
 MQU  O11   C5   C1    109.62  3.000
 MQU  C18   O11  C5    112.73  3.000
 MQU  H183  C18  H182  107.92  3.000
 MQU  H183  C18  H181  108.51  3.000
 MQU  H182  C18  H181  108.53  3.000
 MQU  H183  C18  O11   111.83  3.000
 MQU  H182  C18  O11   111.98  3.000
 MQU  H181  C18  O11   107.97  3.000
 MQU  C28   N22  C27   116.50  3.000
 MQU  C29   N23  C28   117.87  3.000
 MQU  C34   N24  C33   108.30  3.000
 MQU  C34   N24  C1    125.54  3.000
 MQU  C33   N24  C1    126.09  3.000
 MQU  C36   C27  C30   119.65  3.000
 MQU  C36   C27  N22   117.80  3.000
 MQU  C30   C27  N22   122.55  3.000
 MQU  N25   C28  N23   115.48  3.000
 MQU  N25   C28  N22   118.05  3.000
 MQU  N23   C28  N22   126.40  3.000
 MQU  C30   C29  N26   121.35  3.000
 MQU  C30   C29  N23   121.71  3.000
 MQU  N26   C29  N23   116.94  3.000
 MQU  C31   C30  C29   126.04  3.000
 MQU  C31   C30  C27   119.18  3.000
 MQU  C29   C30  C27   114.78  3.000
 MQU  C34   C31  C32   106.04  3.000
 MQU  C34   C31  C30   118.58  3.000
 MQU  C32   C31  C30   135.37  3.000
 MQU  H32   C32  C33   123.59  3.000
 MQU  H32   C32  C31   129.28  3.000
 MQU  C33   C32  C31   107.08  3.000
 MQU  H33   C33  C32   128.41  3.000
 MQU  H33   C33  N24   121.55  3.000
 MQU  C32   C33  N24   110.03  3.000
 MQU  C35   C34  C31   122.26  3.000
 MQU  C35   C34  N24   129.18  3.000
 MQU  C31   C34  N24   108.53  3.000
 MQU  H35   C35  C36   119.83  3.000
 MQU  H35   C35  C34   121.54  3.000
 MQU  C36   C35  C34   118.62  3.000
 MQU  H36   C36  C35   120.37  3.000
 MQU  H36   C36  C27   118.02  3.000
 MQU  C35   C36  C27   121.60  3.000
 MQU  H252  N25  H251  115.83  3.000
 MQU  H252  N25  C28   117.49  3.000
 MQU  H251  N25  C28   117.53  3.000
 MQU  H262  N26  H261  114.59  3.000
 MQU  H262  N26  C29   119.46  3.000
 MQU  H261  N26  C29   116.27  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
 MQU  CONST_01  C29   C30  C27  N22     0.00   0.0  0
 MQU  CONST_02  C31   C30  C27  N22   180.00   0.0  0
 MQU  CONST_03  C35   C36  C27  N22   180.00   0.0  0
 MQU  CONST_04  C29   N23  C28  N22     0.00   0.0  0
 MQU  CONST_05  C27   N22  C28  N23     0.00   0.0  0
 MQU  CONST_06  C27   C30  C29  N23     0.00   0.0  0
 MQU  CONST_07  C31   C30  C29  N23   180.00   0.0  0
 MQU  CONST_08  C31   C32  C33  N24     0.00   0.0  0
 MQU  CONST_09  C30   C31  C34  N24   180.00   0.0  0
 MQU  CONST_10  C32   C31  C34  N24     0.00   0.0  0
 MQU  CONST_11  C36   C35  C34  N24   180.00   0.0  0
 MQU  CONST_12  C32   C31  C30  C27   180.00   0.0  0
 MQU  CONST_13  C34   C31  C30  C27     0.00   0.0  0
 MQU  CONST_14  C34   C35  C36  C27     0.00   0.0  0
 MQU  CONST_15  C30   C27  N22  C28     0.00   0.0  0
 MQU  CONST_16  C36   C27  N22  C28   180.00   0.0  0
 MQU  CONST_17  C30   C29  N23  C28     0.00   0.0  0
 MQU  CONST_18  C36   C27  C30  C29   180.00   0.0  0
 MQU  CONST_19  C32   C31  C30  C29     0.00   0.0  0
 MQU  CONST_20  C34   C31  C30  C29   180.00   0.0  0
 MQU  CONST_21  C35   C36  C27  C30     0.00   0.0  0
 MQU  CONST_22  C33   C32  C31  C30   180.00   0.0  0
 MQU  CONST_23  C35   C34  C31  C30     0.00   0.0  0
 MQU  CONST_24  C36   C27  C30  C31     0.00   0.0  0
 MQU  CONST_25  C33   N24  C34  C31     0.00   0.0  0
 MQU  CONST_26  C36   C35  C34  C31     0.00   0.0  0
 MQU  CONST_27  C35   C34  C31  C32   180.00   0.0  0
 MQU  CONST_28  C34   N24  C33  C32     0.00   0.0  0
 MQU  CONST_29  C35   C34  N24  C33   180.00   0.0  0
 MQU  CONST_30  C34   C31  C32  C33     0.00   0.0  0
 MQU  CONST_31  C32   C33  N24  C1    180.00   0.0  0
 MQU  CONST_32  C31   C34  N24  C1    180.00   0.0  0
 MQU  CONST_33  C35   C34  N24  C1      0.00   0.0  0
 MQU  CONST_34  C27   N22  C28  N25   180.00   0.0  0
 MQU  CONST_35  C29   N23  C28  N25   180.00   0.0  0
 MQU  CONST_36  C28   N23  C29  N26   180.00   0.0  0
 MQU  CONST_37  C27   C30  C29  N26   180.00   0.0  0
 MQU  CONST_38  C31   C30  C29  N26     0.00   0.0  0
 MQU  CONST_39  H36   C36  C27  N22     0.00   0.0  0
 MQU  CONST_40  H32   C32  C33  N24   180.00   0.0  0
 MQU  CONST_41  H35   C35  C34  N24     0.00   0.0  0
 MQU  CONST_42  H33   C33  C32  C31   180.00   0.0  0
 MQU  CONST_45  H261  N26  C29  N23     0.00   0.0  0
 MQU  Var_01    C33   N24  C1   C2    -52.66  30.0  2
 MQU  Var_02    N24   C1   C2   O8   -174.13  30.0  1
 MQU  Var_03    H141  C14  O8   C2    179.29  30.0  3
 MQU  Var_04    H181  C18  O11  C5   -179.43  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
 MQU  plan-1  C1    0.020
 MQU  plan-1  N22   0.020
 MQU  plan-1  N23   0.020
 MQU  plan-1  N24   0.020
 MQU  plan-1  C27   0.020
 MQU  plan-1  C28   0.020
 MQU  plan-1  C29   0.020
 MQU  plan-1  C30   0.020
 MQU  plan-1  C31   0.020
 MQU  plan-1  C32   0.020
 MQU  plan-1  C33   0.020
 MQU  plan-1  C34   0.020
 MQU  plan-1  C35   0.020
 MQU  plan-1  C36   0.020
 MQU  plan-1  H32   0.020
 MQU  plan-1  H33   0.020
 MQU  plan-1  H35   0.020
 MQU  plan-1  H36   0.020
 MQU  plan-1  N25   0.020
 MQU  plan-1  N26   0.020
 MQU  plan-2  C28   0.020
 MQU  plan-2  H251  0.020
 MQU  plan-2  H252  0.020
 MQU  plan-2  N25   0.020
 MQU  plan-3  C29   0.020
 MQU  plan-3  H261  0.020
 MQU  plan-3  H262  0.020
 MQU  plan-3  N26   0.020

