# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 00:52:27 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
#
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
 1AZ  1AZ  1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione  ligand  47  28  .  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_1AZ
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
 1AZ  O1    O   O     0  -0.471   0.0746  -1.0362   2.1942
 1AZ  C5    C   CR6   0   0.566  -0.2554  -0.0671   1.5300
 1AZ  N1    N   NR6   0  -0.605   0.6142   1.0231   1.3536
 1AZ  C4    C   CH2   0  -0.428   1.9197   0.9327   2.0112
 1AZ  C3    C   CR6   0   0.142   2.9283   0.1634   1.1965
 1AZ  C2    C   CR16  0  -0.265   3.5773   0.7733   0.1280
 1AZ  C1    C   CR6   0   0.023   4.5058   0.0726  -0.6251
 1AZ  CL1   CL  CL    0  -0.099   5.2907   0.8610  -1.9418
 1AZ  C16   C   CR16  0  -0.297   3.2339  -1.1589   1.5004
 1AZ  C17   C   CR16  0  -0.203   4.1658  -1.8613   0.7539
 1AZ  C18   C   CR6   0  -0.015   4.8031  -1.2495  -0.3141
 1AZ  CL2   CL  CL    0  -0.097   5.9568  -2.1338  -1.2375
 1AZ  C6    C   CR56  0   0.124  -1.4903   0.1314   0.8673
 1AZ  N2    N   NR5   0  -0.531  -2.6301  -0.6487   0.7738
 1AZ  C7    C   CH3   0  -0.552  -2.9289  -1.8315   1.5523
 1AZ  C8    C   CR5   0   0.724  -3.4697   0.0215  -0.0419
 1AZ  N4    N   N     0  -0.507  -2.9675   1.1794  -0.4588
 1AZ  C13   C   CR56  0   0.457  -1.7561   1.2404   0.1098
 1AZ  N5    N   NR6   0  -0.595  -0.8478   2.2486  -0.0325
 1AZ  C14   C   CH3   0  -0.534  -1.1304   3.4186  -0.8480
 1AZ  C15   C   CR6   0   0.768   0.3665   2.1620   0.5947
 1AZ  O3    O   O     0  -0.498   1.1905   3.0520   0.4848
 1AZ  N3    N   NT    0  -0.537  -4.7182  -0.4387  -0.3503
 1AZ  C9    C   CH2   0  -0.318  -5.6509   0.5475  -0.8803
 1AZ  C10   C   CH2   0  -0.190  -7.0545  -0.0245  -0.8145
 1AZ  O2    O   O2    0  -0.482  -7.1568  -1.2481  -1.5075
 1AZ  C11   C   CH2   0  -0.185  -6.2592  -2.2018  -0.9875
 1AZ  C12   C   CH2   0  -0.344  -4.8259  -1.7144  -1.0609
 1AZ  H41C  H   HCH2  0   0.296   2.2743   1.9424   2.1981
 1AZ  H42C  H   HCH2  0   0.291   1.7792   0.4579   2.9790
 1AZ  H2    H   HCR6  0   0.285   3.3667   1.8046  -0.1208
 1AZ  H16   H   HCR6  0   0.269   2.7434  -1.6521   2.3283
 1AZ  H17   H   HCR6  0   0.289   4.3992  -2.8883   0.9992
 1AZ  H71C  H   HCH3  0   0.280  -2.4857  -1.7373   2.5385
 1AZ  H72C  H   HCH3  0   0.266  -4.0068  -1.9161   1.6650
 1AZ  H73C  H   HCH3  0   0.263  -2.5448  -2.7322   1.0765
 1AZ  H141  H   HCH3  0   0.259  -1.1250   4.3224  -0.2422
 1AZ  H142  H   HCH3  0   0.259  -0.3971   3.5179  -1.6452
 1AZ  H143  H   HCH3  0   0.269  -2.1141   3.2979  -1.2890
 1AZ  H91C  H   HCH2  0   0.263  -5.6088   1.4531  -0.2762
 1AZ  H92C  H   HCH2  0   0.232  -5.3985   0.8192  -1.9131
 1AZ  H121  H   HCH2  0   0.247  -4.5213  -1.5922  -2.1085
 1AZ  H122  H   HCH2  0   0.271  -4.1743  -2.4653  -0.6166
 1AZ  H101  H   HCH2  0   0.209  -7.3439  -0.1523   0.2380
 1AZ  H102  H   HCH2  0   0.246  -7.7552   0.6730  -1.2752
 1AZ  H111  H   HCH2  0   0.210  -6.5080  -2.4386   0.0565
 1AZ  H112  H   HCH2  0   0.247  -6.3669  -3.1120  -1.5782

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
 1AZ  O1   C5    double    1.220  0.020  1.220
 1AZ  C5   N1    single    1.406  0.020  1.406
 1AZ  C5   C6    single    1.415  0.020  1.415
 1AZ  N1   C4    single    1.465  0.020  1.465
 1AZ  N1   C15   single    1.391  0.020  1.391
 1AZ  C4   C3    single    1.508  0.020  1.508
 1AZ  C3   C2    aromatic  1.391  0.020  1.391
 1AZ  C3   C16   aromatic  1.391  0.020  1.391
 1AZ  C2   C1    aromatic  1.386  0.020  1.386
 1AZ  C1   CL1   single    1.724  0.020  1.724
 1AZ  C1   C18   aromatic  1.390  0.020  1.390
 1AZ  C16  C17   aromatic  1.385  0.020  1.385
 1AZ  C17  C18   aromatic  1.386  0.020  1.386
 1AZ  C18  CL2   single    1.722  0.020  1.722
 1AZ  C6   N2    aromatic  1.384  0.020  1.384
 1AZ  C6   C13   aromatic  1.369  0.020  1.369
 1AZ  N2   C7    single    1.447  0.020  1.447
 1AZ  N2   C8    aromatic  1.349  0.020  1.349
 1AZ  C8   N4    aromatic  1.329  0.020  1.329
 1AZ  C8   N3    single    1.366  0.020  1.366
 1AZ  N4   C13   aromatic  1.340  0.020  1.340
 1AZ  C13  N5    single    1.364  0.020  1.364
 1AZ  N5   C14   single    1.454  0.020  1.454
 1AZ  N5   C15   single    1.369  0.020  1.369
 1AZ  C15  O3    double    1.218  0.020  1.218
 1AZ  N3   C9    single    1.457  0.020  1.457
 1AZ  N3   C12   single    1.464  0.020  1.464
 1AZ  C9   C10   single    1.517  0.020  1.517
 1AZ  C10  O2    single    1.410  0.020  1.410
 1AZ  O2   C11   single    1.409  0.020  1.409
 1AZ  C11  C12   single    1.516  0.020  1.516
 1AZ  C4   H41C  single    0.970  0.020  1.090
 1AZ  C4   H42C  single    0.970  0.020  1.090
 1AZ  C2   H2    single    0.930  0.020  1.080
 1AZ  C16  H16   single    0.930  0.020  1.080
 1AZ  C17  H17   single    0.930  0.020  1.080
 1AZ  C7   H71C  single    0.970  0.020  1.090
 1AZ  C7   H72C  single    0.970  0.020  1.090
 1AZ  C7   H73C  single    0.970  0.020  1.090
 1AZ  C14  H141  single    0.970  0.020  1.090
 1AZ  C14  H142  single    0.970  0.020  1.090
 1AZ  C14  H143  single    0.970  0.020  1.090
 1AZ  C9   H91C  single    0.970  0.020  1.090
 1AZ  C9   H92C  single    0.970  0.020  1.090
 1AZ  C12  H121  single    0.970  0.020  1.090
 1AZ  C12  H122  single    0.970  0.020  1.090
 1AZ  C10  H101  single    0.970  0.020  1.090
 1AZ  C10  H102  single    0.970  0.020  1.090
 1AZ  C11  H111  single    0.970  0.020  1.090
 1AZ  C11  H112  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
 1AZ  C6    C5   N1    111.85  3.000
 1AZ  C6    C5   O1    127.02  3.000
 1AZ  N1    C5   O1    121.12  3.000
 1AZ  C15   N1   C4    117.02  3.000
 1AZ  C15   N1   C5    126.40  3.000
 1AZ  C4    N1   C5    116.57  3.000
 1AZ  H42C  C4   H41C  107.16  3.000
 1AZ  H42C  C4   C3    110.16  3.000
 1AZ  H41C  C4   C3    110.42  3.000
 1AZ  H42C  C4   N1    108.15  3.000
 1AZ  H41C  C4   N1    108.11  3.000
 1AZ  C3    C4   N1    112.65  3.000
 1AZ  C16   C3   C2    118.83  3.000
 1AZ  C16   C3   C4    120.94  3.000
 1AZ  C2    C3   C4    120.23  3.000
 1AZ  H2    C2   C1    119.18  3.000
 1AZ  H2    C2   C3    120.26  3.000
 1AZ  C1    C2   C3    120.56  3.000
 1AZ  C18   C1   CL1   120.56  3.000
 1AZ  C18   C1   C2    120.17  3.000
 1AZ  CL1   C1   C2    119.27  3.000
 1AZ  H16   C16  C17   119.11  3.000
 1AZ  H16   C16  C3    120.09  3.000
 1AZ  C17   C16  C3    120.81  3.000
 1AZ  H17   C17  C18   119.65  3.000
 1AZ  H17   C17  C16   120.30  3.000
 1AZ  C18   C17  C16   120.05  3.000
 1AZ  CL2   C18  C17   119.64  3.000
 1AZ  CL2   C18  C1    120.77  3.000
 1AZ  C17   C18  C1    119.59  3.000
 1AZ  C13   C6   N2    105.03  3.000
 1AZ  C13   C6   C5    122.82  3.000
 1AZ  N2    C6   C5    132.13  3.000
 1AZ  C8    N2   C7    127.08  3.000
 1AZ  C8    N2   C6    105.86  3.000
 1AZ  C7    N2   C6    126.46  3.000
 1AZ  H73C  C7   H72C  109.32  3.000
 1AZ  H73C  C7   H71C  108.96  3.000
 1AZ  H72C  C7   H71C  108.51  3.000
 1AZ  H73C  C7   N2    111.61  3.000
 1AZ  H72C  C7   N2    108.91  3.000
 1AZ  H71C  C7   N2    109.49  3.000
 1AZ  N3    C8   N4    124.61  3.000
 1AZ  N3    C8   N2    122.55  3.000
 1AZ  N4    C8   N2    112.79  3.000
 1AZ  C13   N4   C8    104.37  3.000
 1AZ  N5    C13  N4    126.25  3.000
 1AZ  N5    C13  C6    121.80  3.000
 1AZ  N4    C13  C6    111.93  3.000
 1AZ  C15   N5   C14   118.69  3.000
 1AZ  C15   N5   C13   119.72  3.000
 1AZ  C14   N5   C13   121.58  3.000
 1AZ  H143  C14  H142  108.87  3.000
 1AZ  H143  C14  H141  108.87  3.000
 1AZ  H142  C14  H141  109.20  3.000
 1AZ  H143  C14  N5    108.34  3.000
 1AZ  H142  C14  N5    110.70  3.000
 1AZ  H141  C14  N5    110.81  3.000
 1AZ  O3    C15  N5    120.83  3.000
 1AZ  O3    C15  N1    121.81  3.000
 1AZ  N5    C15  N1    117.36  3.000
 1AZ  C12   N3   C9    111.47  3.000
 1AZ  C12   N3   C8    118.05  3.000
 1AZ  C9    N3   C8    116.05  3.000
 1AZ  H92C  C9   H91C  107.89  3.000
 1AZ  H92C  C9   C10   110.30  3.000
 1AZ  H91C  C9   C10   108.97  3.000
 1AZ  H92C  C9   N3    111.27  3.000
 1AZ  H91C  C9   N3    109.64  3.000
 1AZ  C10   C9   N3    108.74  3.000
 1AZ  H102  C10  H101  108.04  3.000
 1AZ  H102  C10  O2    107.51  3.000
 1AZ  H101  C10  O2    110.53  3.000
 1AZ  H102  C10  C9    109.57  3.000
 1AZ  H101  C10  C9    109.21  3.000
 1AZ  O2    C10  C9    111.90  3.000
 1AZ  C11   O2   C10   111.09  3.000
 1AZ  H112  C11  H111  108.20  3.000
 1AZ  H112  C11  C12   109.61  3.000
 1AZ  H111  C11  C12   109.23  3.000
 1AZ  H112  C11  O2    107.58  3.000
 1AZ  H111  C11  O2    110.62  3.000
 1AZ  C12   C11  O2    111.53  3.000
 1AZ  H122  C12  H121  107.47  3.000
 1AZ  H122  C12  C11   108.93  3.000
 1AZ  H121  C12  C11   110.14  3.000
 1AZ  H122  C12  N3    111.03  3.000
 1AZ  H121  C12  N3    110.23  3.000
 1AZ  C11   C12  N3    109.04  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
 1AZ  CONST_01  C18   C1   C2   C3      0.00   0.0  0
 1AZ  CONST_02  C18   C17  C16  C3      0.00   0.0  0
 1AZ  CONST_03  C17   C16  C3   C2      0.00   0.0  0
 1AZ  CONST_04  C17   C18  C1   C2      0.00   0.0  0
 1AZ  CONST_05  C16   C3   C2   C1      0.00   0.0  0
 1AZ  CONST_06  C16   C17  C18  C1      0.00   0.0  0
 1AZ  CONST_07  N4    C8   N2   C6      0.00   0.0  0
 1AZ  CONST_08  C8    N4   C13  C6      0.00   0.0  0
 1AZ  CONST_09  N4    C13  C6   N2      0.00   0.0  0
 1AZ  CONST_10  C13   N4   C8   N2      0.00   0.0  0
 1AZ  CONST_11  C13   C6   N2   C8      0.00   0.0  0
 1AZ  CONST_12  N3    C8   N2   C6    180.00   0.0  0
 1AZ  CONST_13  N3    C8   N4   C13   180.00   0.0  0
 1AZ  CONST_14  N5    C15  N1   C5      0.00   0.0  0
 1AZ  CONST_15  C13   N5   C15  N1      0.00   0.0  0
 1AZ  CONST_16  C15   N1   C5   C6      0.00   0.0  0
 1AZ  CONST_17  C7    N2   C6   C5      0.00   0.0  0
 1AZ  CONST_18  C1    C2   C3   C4    180.00   0.0  0
 1AZ  CONST_19  C17   C16  C3   C4    180.00   0.0  0
 1AZ  CONST_20  CL1   C1   C2   C3    180.00   0.0  0
 1AZ  CONST_21  CL2   C18  C1   C2    180.00   0.0  0
 1AZ  CONST_22  C17   C18  C1   CL1   180.00   0.0  0
 1AZ  CONST_23  CL2   C18  C17  C16   180.00   0.0  0
 1AZ  CONST_24  C13   C6   N2   C7    180.00   0.0  0
 1AZ  CONST_25  N4    C8   N2   C7    180.00   0.0  0
 1AZ  CONST_26  N3    C8   N2   C7      0.00   0.0  0
 1AZ  CONST_27  C15   N1   C5   O1    180.00   0.0  0
 1AZ  CONST_28  O3    C15  N1   C5    180.00   0.0  0
 1AZ  CONST_29  C14   N5   C15  N1    180.00   0.0  0
 1AZ  CONST_30  C6    C5   N1   C4    180.00   0.0  0
 1AZ  CONST_31  N5    C15  N1   C4    180.00   0.0  0
 1AZ  CONST_32  O3    C15  N5   C13   180.00   0.0  0
 1AZ  CONST_33  H17   C17  C16  C3    180.00   0.0  0
 1AZ  CONST_34  H16   C16  C3   C2    180.00   0.0  0
 1AZ  CONST_35  H2    C2   C3   C16   180.00   0.0  0
 1AZ  CONST_36  C4    N1   C5   O1      0.00   0.0  0
 1AZ  CONST_37  O3    C15  N1   C4      0.00   0.0  0
 1AZ  CONST_38  O3    C15  N5   C14     0.00   0.0  0
 1AZ  Var_01    C9    N3   C8   N2    161.55  30.0  2
 1AZ  Var_02    C10   C9   N3   C8   -165.01  30.0  1
 1AZ  Var_03    C11   C12  N3   C8    165.70  30.0  1
 1AZ  Var_04    O2    C10  C9   N3    -56.74  30.0  1
 1AZ  Var_05    O2    C11  C12  N3     56.65  30.0  1
 1AZ  Var_06    C12   C11  O2   C10   -58.32  30.0  1
 1AZ  Var_07    C3    C4   N1   C5     83.99  30.0  3
 1AZ  Var_08    C2    C3   C4   N1     79.16  30.0  2
 1AZ  Var_09    H71C  C7   N2   C6     31.76  30.0  2
 1AZ  Var_10    H141  C14  N5   C13   117.93  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
 1AZ  plan-1  C4   0.020
 1AZ  plan-1  C3   0.020
 1AZ  plan-1  C2   0.020
 1AZ  plan-1  C1   0.020
 1AZ  plan-1  CL1  0.020
 1AZ  plan-1  C16  0.020
 1AZ  plan-1  C17  0.020
 1AZ  plan-1  C18  0.020
 1AZ  plan-1  CL2  0.020
 1AZ  plan-1  H2   0.020
 1AZ  plan-1  H16  0.020
 1AZ  plan-1  H17  0.020
 1AZ  plan-2  O1   0.020
 1AZ  plan-2  C5   0.020
 1AZ  plan-2  N1   0.020
 1AZ  plan-2  C4   0.020
 1AZ  plan-2  C6   0.020
 1AZ  plan-2  N2   0.020
 1AZ  plan-2  C7   0.020
 1AZ  plan-2  C8   0.020
 1AZ  plan-2  N4   0.020
 1AZ  plan-2  C13  0.020
 1AZ  plan-2  N5   0.020
 1AZ  plan-2  C14  0.020
 1AZ  plan-2  C15  0.020
 1AZ  plan-2  O3   0.020
 1AZ  plan-2  N3   0.020

