# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 17:04:26 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@@H]5OC(C)(C)O[C@H]45)c2n1)N
#
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
 72C  72C  4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one  ligand  57  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72C
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
 72C  C10  C  CH2   0  -0.466  -0.7152   0.0783   0.1512
 72C  C15  C  CR5   0   0.452  -5.1698   1.4828   0.8957
 72C  C14  C  C     0  -0.040  -4.3162  -0.6163   0.5605
 72C  C13  C  CH3   0  -0.412  -4.1718  -3.2286  -2.0512
 72C  C12  C  CR15  0   0.318  -3.9231  -1.2845  -0.7597
 72C  C11  C  CR15  0   0.041  -2.1587   0.0860  -0.2992
 72C  C8   C  CR6   0  -0.066   1.6939  -0.1000  -0.5106
 72C  C9   C  CH2   0  -0.490   0.2749  -0.2005  -0.9818
 72C  N1   N  NR15  0  -0.750   4.1230  -2.4301   0.5812
 72C  O3   O  O     0  -0.511  -5.4730   0.1710   0.4502
 72C  C1   C  CR5   0   0.690   3.0621  -3.2218   0.2635
 72C  C2   C  CR56  0   0.363   3.7431  -1.1277   0.3314
 72C  C3   C  CR16  0  -0.373   4.3887   0.0688   0.4680
 72C  C4   C  CR66  0  -0.154   3.6675   1.2172   0.1081
 72C  C5   C  CR6   0   0.541   4.2923   2.5174   0.2419
 72C  C6   C  CR6   0   0.638   2.2060   3.4200  -0.5941
 72C  C7   C  CR66  0   0.222   2.3383   1.1440  -0.3754
 72C  O    O  O     0  -0.476   5.4284   2.7249   0.6432
 72C  N2   N  NR16  0  -0.718   3.4833   3.5696  -0.1270
 72C  N3   N  NH2   0  -0.836   1.5362   4.5623  -0.8704
 72C  N4   N  N     0  -0.515   1.6353   2.2702  -0.7280
 72C  C19  C  CR56  0   0.137   2.4119  -1.2312  -0.1462
 72C  N5   N  N     0  -0.537   2.0196  -2.5414  -0.1743
 72C  N    N  NH1   0  -0.677   3.1082  -4.5506   0.3904
 72C  C    C  CH3   0  -0.544   4.2490  -5.2706   0.9002
 72C  C18  C  C     0  -0.032  -3.1771   0.3759   0.8166
 72C  O4   O  O     0  -0.506  -3.7848   1.6370   0.6703
 72C  C16  C  CH3   0  -0.673  -5.5006   1.6277   2.3766
 72C  C17  C  CH3   0  -0.677  -5.9218   2.4818   0.0426
 72C  O1   O  O     0  -0.512  -2.5187  -1.1953  -0.7905
 72C  O2   O  O2    0  -0.492  -4.3191  -2.5996  -0.7923
 72C  H1   H  HCH2  0   0.245  -0.4951   1.0591   0.5804
 72C  H2   H  HCH2  0   0.234  -0.5852  -0.6570   0.9515
 72C  H3   H  H     0   0.255  -4.4089  -1.3685   1.3511
 72C  H4   H  HCH3  0   0.215  -4.6571  -2.6524  -2.8456
 72C  H5   H  HCH3  0   0.220  -3.1233  -3.3761  -2.3211
 72C  H6   H  HCH3  0   0.239  -4.6535  -4.2024  -1.9863
 72C  H7   H  HCR5  0   0.188  -4.3557  -0.7192  -1.6057
 72C  H8   H  HCR5  0   0.224  -2.2932   0.8438  -1.0858
 72C  H9   H  HCH2  0   0.242   0.0993  -1.1975  -1.3875
 72C  H10  H  HCH2  0   0.232   0.1009   0.5162  -1.7871
 72C  H11  H  HNR5  0   0.424   5.0134  -2.7312   0.9430
 72C  H12  H  HCR6  0   0.264   5.4031   0.1433   0.8365
 72C  H13  H  HNR6  0   0.419   3.8712   4.4983  -0.0253
 72C  H14  H  HNH2  0   0.401   0.6848   4.4550  -1.3966
 72C  H15  H  HNH2  0   0.404   2.0525   5.4032  -1.0703
 72C  H17  H  HNH1  0   0.407   2.2726  -5.0562   0.1527
 72C  H18  H  HCH3  0   0.244   5.1347  -5.1216   0.2787
 72C  H19  H  HCH3  0   0.243   4.4921  -4.9837   1.9259
 72C  H20  H  HCH3  0   0.271   4.0141  -6.3304   0.8959
 72C  H21  H  H     0   0.253  -2.7319   0.2595   1.8112
 72C  H22  H  HCH3  0   0.236  -6.5642   1.4602   2.5469
 72C  H23  H  HCH3  0   0.241  -4.9457   0.9141   2.9892
 72C  H24  H  HCH3  0   0.235  -5.2593   2.6319   2.7265
 72C  H25  H  HCH3  0   0.238  -5.6629   3.4999   0.3321
 72C  H26  H  HCH3  0   0.243  -5.6845   2.3486  -1.0131
 72C  H27  H  HCH3  0   0.238  -6.9968   2.3625   0.1760

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
 72C  N3   C6   single    1.353  0.020  1.353
 72C  N2   C6   single    1.368  0.020  1.368
 72C  N2   C5   single    1.378  0.020  1.378
 72C  O    C5   double    1.223  0.020  1.223
 72C  C6   N4   double    1.291  0.020  1.291
 72C  C5   C4   single    1.449  0.020  1.449
 72C  N4   C7   single    1.374  0.020  1.374
 72C  C4   C7   aromatic  1.416  0.020  1.416
 72C  C4   C3   aromatic  1.403  0.020  1.403
 72C  C7   C8   aromatic  1.408  0.020  1.408
 72C  C3   C2   aromatic  1.366  0.020  1.366
 72C  C8   C9   single    1.499  0.020  1.499
 72C  C8   C19  aromatic  1.388  0.020  1.388
 72C  C9   C10  single    1.530  0.020  1.530
 72C  C2   C19  aromatic  1.418  0.020  1.418
 72C  C2   N1   aromatic  1.379  0.020  1.379
 72C  C19  N5   aromatic  1.368  0.020  1.368
 72C  N1   C1   aromatic  1.361  0.020  1.361
 72C  C10  C11  single    1.512  0.020  1.512
 72C  C13  O2   single    1.415  0.020  1.415
 72C  O1   C11  single    1.419  0.020  1.419
 72C  O1   C12  single    1.408  0.020  1.408
 72C  N5   C1   aromatic  1.320  0.020  1.320
 72C  C1   N    single    1.336  0.020  1.336
 72C  C11  C18  single    1.538  0.020  1.538
 72C  O2   C12  single    1.374  0.020  1.374
 72C  C12  C14  single    1.531  0.020  1.531
 72C  N    C    single    1.442  0.020  1.442
 72C  C18  C14  single    1.532  0.020  1.532
 72C  C18  O4   single    1.408  0.020  1.408
 72C  C14  O3   single    1.404  0.020  1.404
 72C  O4   C15  single    1.412  0.020  1.412
 72C  O3   C15  single    1.418  0.020  1.418
 72C  C15  C17  single    1.514  0.020  1.514
 72C  C15  C16  single    1.524  0.020  1.524
 72C  C10  H1   single    0.970  0.020  1.090
 72C  C10  H2   single    0.970  0.020  1.090
 72C  C14  H3   single    0.970  0.020  1.090
 72C  C13  H4   single    0.970  0.020  1.090
 72C  C13  H5   single    0.970  0.020  1.090
 72C  C13  H6   single    0.970  0.020  1.090
 72C  C12  H7   single    0.970  0.020  1.090
 72C  C11  H8   single    0.970  0.020  1.090
 72C  C9   H9   single    0.970  0.020  1.090
 72C  C9   H10  single    0.970  0.020  1.090
 72C  N1   H11  single    0.860  0.020  1.020
 72C  C3   H12  single    0.930  0.020  1.080
 72C  N2   H13  single    0.860  0.020  1.020
 72C  N3   H14  single    0.890  0.020  1.040
 72C  N3   H15  single    0.890  0.020  1.040
 72C  N    H17  single    0.860  0.020  1.020
 72C  C    H18  single    0.970  0.020  1.090
 72C  C    H19  single    0.970  0.020  1.090
 72C  C    H20  single    0.970  0.020  1.090
 72C  C18  H21  single    0.970  0.020  1.090
 72C  C16  H22  single    0.970  0.020  1.090
 72C  C16  H23  single    0.970  0.020  1.090
 72C  C16  H24  single    0.970  0.020  1.090
 72C  C17  H25  single    0.970  0.020  1.090
 72C  C17  H26  single    0.970  0.020  1.090
 72C  C17  H27  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
 72C  H2   C10  H1   106.97  3.000
 72C  H2   C10  C9   110.01  3.000
 72C  H1   C10  C9   108.90  3.000
 72C  H2   C10  C11  109.55  3.000
 72C  H1   C10  C11  107.73  3.000
 72C  C9   C10  C11  113.45  3.000
 72C  C17  C15  C16  112.14  3.000
 72C  C16  C15  O4   110.96  3.000
 72C  C17  C15  O4   108.99  3.000
 72C  C16  C15  O3   110.29  3.000
 72C  C17  C15  O3   109.10  3.000
 72C  O4   C15  O3   105.11  3.000
 72C  H3   C14  C18  112.77  3.000
 72C  H3   C14  O3   111.85  3.000
 72C  C18  C14  O3   105.23  3.000
 72C  H3   C14  C12  110.15  3.000
 72C  O3   C14  C12  112.87  3.000
 72C  C18  C14  C12  103.64  3.000
 72C  H6   C13  H5   108.58  3.000
 72C  H6   C13  H4   108.54  3.000
 72C  H5   C13  H4   108.49  3.000
 72C  H6   C13  O2   107.37  3.000
 72C  H5   C13  O2   112.32  3.000
 72C  H4   C13  O2   111.43  3.000
 72C  H7   C12  O2   111.01  3.000
 72C  H7   C12  O1   109.95  3.000
 72C  O2   C12  O1   110.35  3.000
 72C  H7   C12  C14  109.65  3.000
 72C  O2   C12  C14  111.36  3.000
 72C  O1   C12  C14  104.32  3.000
 72C  H8   C11  O1   110.08  3.000
 72C  H8   C11  C18  107.93  3.000
 72C  O1   C11  C18  104.68  3.000
 72C  H8   C11  C10  109.46  3.000
 72C  C18  C11  C10  114.64  3.000
 72C  O1   C11  C10  109.92  3.000
 72C  C19  C8   C7   117.27  3.000
 72C  C19  C8   C9   121.17  3.000
 72C  C7   C8   C9   121.53  3.000
 72C  H10  C9   H9   107.46  3.000
 72C  H10  C9   C8   109.80  3.000
 72C  H9   C9   C8   109.31  3.000
 72C  H10  C9   C10  108.86  3.000
 72C  H9   C9   C10  109.75  3.000
 72C  C8   C9   C10  111.57  3.000
 72C  H11  N1   C2   126.21  3.000
 72C  H11  N1   C1   126.79  3.000
 72C  C2   N1   C1   106.99  3.000
 72C  C14  O3   C15  108.54  3.000
 72C  N    C1   N5   124.87  3.000
 72C  N    C1   N1   121.97  3.000
 72C  N5   C1   N1   113.16  3.000
 72C  C19  C2   C3   122.76  3.000
 72C  C19  C2   N1   104.51  3.000
 72C  C3   C2   N1   132.73  3.000
 72C  H12  C3   C4   120.86  3.000
 72C  H12  C3   C2   122.50  3.000
 72C  C4   C3   C2   116.63  3.000
 72C  C7   C4   C5   118.86  3.000
 72C  C7   C4   C3   121.85  3.000
 72C  C5   C4   C3   119.29  3.000
 72C  N2   C5   O    120.26  3.000
 72C  O    C5   C4   125.69  3.000
 72C  N2   C5   C4   114.05  3.000
 72C  N4   C6   N3   120.81  3.000
 72C  N4   C6   N2   123.07  3.000
 72C  N3   C6   N2   116.08  3.000
 72C  N4   C7   C4   121.71  3.000
 72C  C4   C7   C8   120.53  3.000
 72C  N4   C7   C8   117.76  3.000
 72C  H13  N2   C6   119.52  3.000
 72C  H13  N2   C5   116.69  3.000
 72C  C6   N2   C5   123.79  3.000
 72C  H15  N3   H14  114.77  3.000
 72C  H15  N3   C6   119.46  3.000
 72C  H14  N3   C6   115.82  3.000
 72C  C7   N4   C6   118.52  3.000
 72C  N5   C19  C2   110.24  3.000
 72C  N5   C19  C8   128.80  3.000
 72C  C2   C19  C8   120.95  3.000
 72C  C19  N5   C1   105.10  3.000
 72C  H17  N    C    119.34  3.000
 72C  H17  N    C1   116.70  3.000
 72C  C    N    C1   123.89  3.000
 72C  H20  C    H19  107.96  3.000
 72C  H20  C    H18  107.85  3.000
 72C  H19  C    H18  108.54  3.000
 72C  H20  C    N    108.35  3.000
 72C  H19  C    N    112.13  3.000
 72C  H18  C    N    111.85  3.000
 72C  H21  C18  O4   111.40  3.000
 72C  H21  C18  C11  111.68  3.000
 72C  O4   C18  C11  112.29  3.000
 72C  H21  C18  C14  112.64  3.000
 72C  O4   C18  C14  104.00  3.000
 72C  C11  C18  C14  104.42  3.000
 72C  C18  O4   C15  108.01  3.000
 72C  H24  C16  H23  108.02  3.000
 72C  H24  C16  H22  107.90  3.000
 72C  H23  C16  H22  107.92  3.000
 72C  H24  C16  C15  110.56  3.000
 72C  H23  C16  C15  111.88  3.000
 72C  H22  C16  C15  110.42  3.000
 72C  H27  C17  H26  108.65  3.000
 72C  H27  C17  H25  107.71  3.000
 72C  H26  C17  H25  108.64  3.000
 72C  H27  C17  C15  110.42  3.000
 72C  H26  C17  C15  110.91  3.000
 72C  H25  C17  C15  110.42  3.000
 72C  C11  O1   C12  107.63  3.000
 72C  C12  O2   C13  114.62  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
 72C  CONST_01  C3   C4   C7   C8      0.00   0.0  0
 72C  CONST_02  C3   C2   C19  C8      0.00   0.0  0
 72C  CONST_03  N1   C2   C19  C8    180.00   0.0  0
 72C  CONST_04  C1   N5   C19  C8    180.00   0.0  0
 72C  CONST_05  C4   C3   C2   N1    180.00   0.0  0
 72C  CONST_06  N5   C19  C2   N1      0.00   0.0  0
 72C  CONST_07  C19  N5   C1   N1      0.00   0.0  0
 72C  CONST_08  C3   C2   N1   C1    180.00   0.0  0
 72C  CONST_09  C19  C2   N1   C1      0.00   0.0  0
 72C  CONST_10  C2   C19  N5   C1      0.00   0.0  0
 72C  CONST_11  C7   C4   C3   C2      0.00   0.0  0
 72C  CONST_12  C7   C8   C19  C2      0.00   0.0  0
 72C  CONST_13  N5   C1   N1   C2      0.00   0.0  0
 72C  CONST_14  N5   C19  C2   C3    180.00   0.0  0
 72C  CONST_15  C19  C8   C7   C4      0.00   0.0  0
 72C  CONST_16  C19  C2   C3   C4      0.00   0.0  0
 72C  CONST_17  N5   C19  C8   C7    180.00   0.0  0
 72C  CONST_18  C6   N2   C5   C4      0.00   0.0  0
 72C  CONST_19  N4   C6   N2   C5      0.00   0.0  0
 72C  CONST_20  N2   C6   N4   C7      0.00   0.0  0
 72C  CONST_21  N4   C7   C8   C9      0.00   0.0  0
 72C  CONST_22  C4   C7   C8   C9    180.00   0.0  0
 72C  CONST_23  C2   C19  C8   C9    180.00   0.0  0
 72C  CONST_24  N5   C19  C8   C9      0.00   0.0  0
 72C  CONST_25  N    C1   N1   C2    180.00   0.0  0
 72C  CONST_26  N    C1   N5   C19   180.00   0.0  0
 72C  CONST_27  N3   C6   N2   C5    180.00   0.0  0
 72C  CONST_28  O    C5   N2   C6    180.00   0.0  0
 72C  CONST_29  N3   C6   N4   C7    180.00   0.0  0
 72C  CONST_30  H12  C3   C2   N1      0.00   0.0  0
 72C  CONST_31  H11  N1   C2   C3      0.00   0.0  0
 72C  CONST_32  H13  N2   C5   C4    180.00   0.0  0
 72C  CONST_33  C    N    C1   N1      0.00   0.0  0
 72C  CONST_34  C    N    C1   N5    180.00   0.0  0
 72C  CONST_35  H17  N    C1   N1    180.00   0.0  0
 72C  CONST_36  H14  N3   C6   N2    180.00   0.0  0
 72C  Var_01    O4   C15  O3   C14    26.71  30.0  1
 72C  Var_02    C7   C8   C9   C10   -80.69  30.0  1
 72C  Var_03    C8   C9   C10  C11   175.86  30.0  1
 72C  Var_04    H25  C17  C15  O3   -176.97  30.0  3
 72C  Var_05    H22  C16  C15  O3    -61.26  30.0  3
 72C  Var_06    H4   C13  O2   C12   -52.85  30.0  3
 72C  Var_07    H18  C    N    C1    -61.35  30.0  3

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
 72C  chir_01  C14  C12  C18  O3   negativ
 72C  chir_02  C12  O1   O2   C14  negativ
 72C  chir_03  C11  O1   C10  C18  positiv
 72C  chir_04  C18  O4   C14  C11  negativ

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
 72C  plan-1  C8   0.020
 72C  plan-1  C9   0.020
 72C  plan-1  N1   0.020
 72C  plan-1  C1   0.020
 72C  plan-1  C2   0.020
 72C  plan-1  C3   0.020
 72C  plan-1  C4   0.020
 72C  plan-1  C5   0.020
 72C  plan-1  C6   0.020
 72C  plan-1  C7   0.020
 72C  plan-1  O    0.020
 72C  plan-1  N2   0.020
 72C  plan-1  N3   0.020
 72C  plan-1  N4   0.020
 72C  plan-1  C19  0.020
 72C  plan-1  N5   0.020
 72C  plan-1  N    0.020
 72C  plan-1  H11  0.020
 72C  plan-1  H12  0.020
 72C  plan-1  H13  0.020
 72C  plan-1  H14  0.020
 72C  plan-1  H15  0.020
 72C  plan-2  C1   0.020
 72C  plan-2  N    0.020
 72C  plan-2  C    0.020
 72C  plan-2  H17  0.020

