# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:50:23 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 1-[2-azanyl-4-(1,3-dihydroisoindol-2-ylcarbonyl)quinazolin-6-yl]-~{N}-ethyl-cyclobutane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)C1(CCC1)c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
#
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
 70L  70L  1-[2-azanyl-4-(1,3-dihydroisoindol-2-ylcarbonyl)quinazolin-6-yl]-~{N}-ethyl-cyclobutane-1-carboxamide  ligand  56  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_70L
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
 70L  C1   C  CR66  0  -0.109   0.1865  -1.3055   0.6927
 70L  C2   C  C     0   0.602  -1.7663   0.1238   1.4694
 70L  O4   O  O     0  -0.409  -1.3122   0.8606   2.3311
 70L  C7   C  CR16  0  -0.228   0.9538  -0.2054   0.2631
 70L  C9   C  CR16  0  -0.299   1.9858  -2.7959   0.0498
 70L  C11  C  CR6   0   0.028   2.2015  -0.3945  -0.2747
 70L  C12  C  CR16  0  -0.196   2.7084  -1.7102  -0.3643
 70L  C13  C  CR6   0   0.547  -1.2220  -3.4705   1.4535
 70L  C15  C  CH2   0  -0.256  -3.3541  -0.4030  -0.3704
 70L  C16  C  CH2   0  -0.297  -3.5204   1.6955   0.8795
 70L  C19  C  CR16  0  -0.180  -5.3121   0.1834  -1.9655
 70L  C20  C  CR16  0  -0.327  -6.2707   1.1301  -2.3025
 70L  C21  C  CR16  0  -0.246  -6.3628   2.3255  -1.5962
 70L  C22  C  CR16  0  -0.357  -5.4999   2.5902  -0.5408
 70L  C27  C  CH3   0  -0.704   6.6602   0.3121   2.4287
 70L  C30  C  C     0  -0.428   2.3198   1.8701  -1.5641
 70L  C31  C  C     0  -0.468   3.5906   1.9744  -2.4217
 70L  N3   N  NR5   0  -0.550  -2.8268   0.4211   0.7170
 70L  C5   C  CR6   0   0.093  -1.1222  -1.2155   1.2264
 70L  C6   C  CR66  0   0.255   0.6932  -2.6217   0.5879
 70L  N8   N  N     0  -0.473  -1.8158  -2.2535   1.5877
 70L  N10  N  N     0  -0.483  -0.0216  -3.6941   0.9814
 70L  N14  N  NH2   0  -0.769  -1.9849  -4.5237   1.8229
 70L  C17  C  CR56  0   0.135  -4.5469   1.6419  -0.2071
 70L  C18  C  CR56  0  -0.063  -4.4533   0.4541  -0.9134
 70L  C23  C  C     0   0.557   3.6425   1.3947   0.5455
 70L  N24  N  NH1   0  -0.657   4.7817   0.8145   0.9636
 70L  O25  O  O     0  -0.432   3.0996   2.2953   1.1539
 70L  C26  C  CH2   0  -0.238   5.4572   1.2022   2.1853
 70L  C28  C  C     0  -0.236   3.0225   0.7855  -0.7181
 70L  C29  C  C     0  -0.480   4.0128   0.5937  -1.8956
 70L  H1   H  HCR6  0   0.304   0.5635   0.7998   0.3639
 70L  H2   H  HCR6  0   0.240   2.3859  -3.7970  -0.0365
 70L  H3   H  HCR6  0   0.221   3.6942  -1.8762  -0.7827
 70L  H4   H  HCH2  0   0.281  -2.5888  -0.6064  -1.1253
 70L  H5   H  HCH2  0   0.259  -3.7236  -1.3628  -0.0046
 70L  H6   H  HCH2  0   0.274  -3.9677   1.7769   1.8737
 70L  H7   H  HCH2  0   0.280  -2.8314   2.5364   0.7637
 70L  H8   H  HCR6  0   0.240  -5.2429  -0.7456  -2.5168
 70L  H9   H  HCR6  0   0.247  -6.9508   0.9377  -3.1213
 70L  H10  H  HCR6  0   0.271  -7.1128   3.0545  -1.8719
 70L  H11  H  HCR6  0   0.234  -5.5724   3.5216   0.0059
 70L  H12  H  HCH3  0   0.211   7.1741   0.6194   3.3378
 70L  H13  H  HCH3  0   0.272   6.3678  -0.7314   2.5503
 70L  H14  H  HCH3  0   0.235   7.3761   0.3741   1.6084
 70L  H15  H  H     0   0.266   1.9753   2.7573  -1.0368
 70L  H16  H  H     0   0.262   1.4893   1.4432  -2.1277
 70L  H17  H  H     0   0.243   3.4670   2.0773  -3.4984
 70L  H18  H  H     0   0.263   4.2558   2.7636  -2.0705
 70L  H19  H  HNH2  0   0.426  -2.8024  -4.3479   2.3775
 70L  H20  H  HNH2  0   0.396  -1.5391  -5.4176   1.9207
 70L  H21  H  HNH1  0   0.365   5.1847   0.0753   0.4151
 70L  H22  H  HCH2  0   0.190   4.7617   1.1363   3.0244
 70L  H23  H  HCH2  0   0.224   5.7705   2.2466   2.1196
 70L  H24  H  H     0   0.224   3.6731  -0.2024  -2.5601
 70L  H25  H  H     0   0.241   5.0717   0.4317  -1.6871

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
 70L  C30  C31  single    1.537  0.020  1.537
 70L  C30  C28  single    1.545  0.020  1.545
 70L  C31  C29  single    1.537  0.020  1.537
 70L  O25  C23  double    1.215  0.020  1.215
 70L  C28  C23  single    1.534  0.020  1.534
 70L  C28  C29  single    1.551  0.020  1.551
 70L  C28  C11  single    1.504  0.020  1.504
 70L  C12  C11  aromatic  1.413  0.020  1.413
 70L  C12  C9   aromatic  1.368  0.020  1.368
 70L  C23  N24  single    1.345  0.020  1.345
 70L  C11  C7   aromatic  1.372  0.020  1.372
 70L  C9   C6   aromatic  1.411  0.020  1.411
 70L  N24  C26  single    1.449  0.020  1.449
 70L  C26  C27  single    1.516  0.020  1.516
 70L  C7   C1   aromatic  1.408  0.020  1.408
 70L  C6   C1   aromatic  1.414  0.020  1.414
 70L  C6   N10  aromatic  1.348  0.020  1.348
 70L  C1   C5   aromatic  1.416  0.020  1.416
 70L  N10  C13  aromatic  1.309  0.020  1.309
 70L  C22  C21  aromatic  1.389  0.020  1.389
 70L  C22  C17  aromatic  1.385  0.020  1.385
 70L  C21  C20  aromatic  1.392  0.020  1.392
 70L  C5   C2   single    1.506  0.020  1.506
 70L  C5   N8   aromatic  1.300  0.020  1.300
 70L  C13  N8   aromatic  1.361  0.020  1.361
 70L  C13  N14  single    1.352  0.020  1.352
 70L  C17  C16  single    1.496  0.020  1.496
 70L  C17  C18  aromatic  1.385  0.020  1.385
 70L  C16  N3   single    1.460  0.020  1.460
 70L  C20  C19  aromatic  1.389  0.020  1.389
 70L  C2   N3   single    1.334  0.020  1.334
 70L  C2   O4   double    1.221  0.020  1.221
 70L  N3   C15  single    1.463  0.020  1.463
 70L  C18  C19  aromatic  1.385  0.020  1.385
 70L  C18  C15  single    1.496  0.020  1.496
 70L  C7   H1   single    0.930  0.020  1.080
 70L  C9   H2   single    0.930  0.020  1.080
 70L  C12  H3   single    0.930  0.020  1.080
 70L  C15  H4   single    0.970  0.020  1.090
 70L  C15  H5   single    0.970  0.020  1.090
 70L  C16  H6   single    0.970  0.020  1.090
 70L  C16  H7   single    0.970  0.020  1.090
 70L  C19  H8   single    0.930  0.020  1.080
 70L  C20  H9   single    0.930  0.020  1.080
 70L  C21  H10  single    0.930  0.020  1.080
 70L  C22  H11  single    0.930  0.020  1.080
 70L  C27  H12  single    0.970  0.020  1.090
 70L  C27  H13  single    0.970  0.020  1.090
 70L  C27  H14  single    0.970  0.020  1.090
 70L  C30  H15  single    0.970  0.020  1.090
 70L  C30  H16  single    0.970  0.020  1.090
 70L  C31  H17  single    0.970  0.020  1.090
 70L  C31  H18  single    0.970  0.020  1.090
 70L  N14  H19  single    0.890  0.020  1.040
 70L  N14  H20  single    0.890  0.020  1.040
 70L  N24  H21  single    0.860  0.020  1.020
 70L  C26  H22  single    0.970  0.020  1.090
 70L  C26  H23  single    0.970  0.020  1.090
 70L  C29  H24  single    0.970  0.020  1.090
 70L  C29  H25  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
 70L  C6   C1   C5   114.72  3.000
 70L  C5   C1   C7   124.67  3.000
 70L  C6   C1   C7   120.61  3.000
 70L  C5   C2   N3   116.57  3.000
 70L  N3   C2   O4   123.99  3.000
 70L  C5   C2   O4   119.43  3.000
 70L  H1   C7   C11  119.49  3.000
 70L  H1   C7   C1   120.02  3.000
 70L  C11  C7   C1   120.50  3.000
 70L  H2   C9   C6   118.93  3.000
 70L  H2   C9   C12  120.99  3.000
 70L  C6   C9   C12  120.08  3.000
 70L  C28  C11  C12  121.06  3.000
 70L  C12  C11  C7   118.66  3.000
 70L  C28  C11  C7   120.26  3.000
 70L  H3   C12  C11  119.58  3.000
 70L  H3   C12  C9   118.40  3.000
 70L  C11  C12  C9   122.02  3.000
 70L  N14  C13  N10  118.88  3.000
 70L  N14  C13  N8   115.06  3.000
 70L  N10  C13  N8   126.05  3.000
 70L  H5   C15  H4   107.73  3.000
 70L  H5   C15  C18  112.12  3.000
 70L  H4   C15  C18  111.73  3.000
 70L  H5   C15  N3   111.61  3.000
 70L  H4   C15  N3   111.44  3.000
 70L  C18  C15  N3   102.23  3.000
 70L  H7   C16  H6   107.28  3.000
 70L  H7   C16  C17  112.53  3.000
 70L  H6   C16  C17  112.49  3.000
 70L  H7   C16  N3   111.11  3.000
 70L  H6   C16  N3   111.14  3.000
 70L  C17  C16  N3   102.35  3.000
 70L  H8   C19  C18  121.00  3.000
 70L  H8   C19  C20  120.37  3.000
 70L  C18  C19  C20  118.63  3.000
 70L  H9   C20  C21  119.69  3.000
 70L  H9   C20  C19  119.77  3.000
 70L  C21  C20  C19  120.54  3.000
 70L  H10  C21  C22  119.74  3.000
 70L  H10  C21  C20  119.71  3.000
 70L  C22  C21  C20  120.56  3.000
 70L  H11  C22  C17  120.90  3.000
 70L  H11  C22  C21  120.42  3.000
 70L  C17  C22  C21  118.68  3.000
 70L  H14  C27  H13  108.32  3.000
 70L  H14  C27  H12  107.59  3.000
 70L  H13  C27  H12  107.67  3.000
 70L  H14  C27  C26  111.51  3.000
 70L  H13  C27  C26  111.53  3.000
 70L  H12  C27  C26  110.06  3.000
 70L  H16  C30  H15  109.18  3.000
 70L  H16  C30  C28  110.77  3.000
 70L  H15  C30  C28  116.82  3.000
 70L  H16  C30  C31  111.58  3.000
 70L  H15  C30  C31  118.48  3.000
 70L  C28  C30  C31   88.69  3.000
 70L  H18  C31  H17  108.63  3.000
 70L  H18  C31  C29  111.86  3.000
 70L  H17  C31  C29  117.05  3.000
 70L  H18  C31  C30  111.96  3.000
 70L  H17  C31  C30  117.68  3.000
 70L  C29  C31  C30   88.57  3.000
 70L  C16  N3   C15  113.79  3.000
 70L  C15  N3   C2   125.47  3.000
 70L  C16  N3   C2   120.63  3.000
 70L  N8   C5   C2   115.93  3.000
 70L  N8   C5   C1   123.18  3.000
 70L  C2   C5   C1   120.83  3.000
 70L  N10  C6   C9   119.94  3.000
 70L  N10  C6   C1   121.93  3.000
 70L  C9   C6   C1   118.13  3.000
 70L  C5   N8   C13  117.00  3.000
 70L  C6   N10  C13  117.11  3.000
 70L  H20  N14  H19  117.65  3.000
 70L  H20  N14  C13  118.02  3.000
 70L  H19  N14  C13  118.32  3.000
 70L  C18  C17  C22  120.72  3.000
 70L  C18  C17  C16  110.78  3.000
 70L  C22  C17  C16  128.50  3.000
 70L  C17  C18  C19  120.87  3.000
 70L  C19  C18  C15  128.27  3.000
 70L  C17  C18  C15  110.85  3.000
 70L  C28  C23  O25  121.76  3.000
 70L  C28  C23  N24  115.28  3.000
 70L  O25  C23  N24  122.86  3.000
 70L  H21  N24  C26  118.04  3.000
 70L  H21  N24  C23  119.17  3.000
 70L  C26  N24  C23  122.79  3.000
 70L  H23  C26  H22  106.66  3.000
 70L  H23  C26  N24  109.81  3.000
 70L  H22  C26  N24  109.57  3.000
 70L  H23  C26  C27  110.08  3.000
 70L  H22  C26  C27  110.28  3.000
 70L  N24  C26  C27  110.38  3.000
 70L  C29  C28  C23  114.62  3.000
 70L  C29  C28  C30   87.79  3.000
 70L  C23  C28  C30  110.87  3.000
 70L  C29  C28  C11  118.39  3.000
 70L  C23  C28  C11  106.82  3.000
 70L  C30  C28  C11  117.64  3.000
 70L  H25  C29  H24  108.07  3.000
 70L  H25  C29  C28  119.54  3.000
 70L  H24  C29  C28  110.72  3.000
 70L  H25  C29  C31  117.74  3.000
 70L  H24  C29  C31  111.19  3.000
 70L  C28  C29  C31   88.48  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
 70L  CONST_01  C12  C11  C7   C1      0.00   0.0  0
 70L  CONST_02  C12  C9   C6   C1      0.00   0.0  0
 70L  CONST_03  C13  N10  C6   C1      0.00   0.0  0
 70L  CONST_04  C13  N8   C5   C1      0.00   0.0  0
 70L  CONST_05  C9   C12  C11  C7      0.00   0.0  0
 70L  CONST_06  C9   C6   C1   C7      0.00   0.0  0
 70L  CONST_07  N10  C6   C1   C7    180.00   0.0  0
 70L  CONST_08  N8   C5   C1   C7    180.00   0.0  0
 70L  CONST_09  C5   C1   C6   C9    180.00   0.0  0
 70L  CONST_10  C13  N10  C6   C9    180.00   0.0  0
 70L  CONST_11  C6   C9   C12  C11     0.00   0.0  0
 70L  CONST_12  C6   C1   C7   C11     0.00   0.0  0
 70L  CONST_13  C5   C1   C7   C11   180.00   0.0  0
 70L  CONST_14  N10  C6   C9   C12   180.00   0.0  0
 70L  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 70L  CONST_16  C22  C17  C18  C19     0.00   0.0  0
 70L  CONST_17  C17  C22  C21  C20     0.00   0.0  0
 70L  CONST_18  C17  C18  C19  C20     0.00   0.0  0
 70L  CONST_19  C18  C17  C22  C21     0.00   0.0  0
 70L  CONST_20  C18  C19  C20  C21     0.00   0.0  0
 70L  CONST_21  N10  C6   C1   C5      0.00   0.0  0
 70L  CONST_22  N10  C13  N8   C5      0.00   0.0  0
 70L  CONST_23  N8   C5   C1   C6      0.00   0.0  0
 70L  CONST_24  N8   C13  N10  C6      0.00   0.0  0
 70L  CONST_25  C28  C11  C7   C1    180.00   0.0  0
 70L  CONST_26  C28  C11  C12  C9    180.00   0.0  0
 70L  CONST_27  C7   C1   C5   C2      0.00   0.0  0
 70L  CONST_28  C6   C1   C5   C2    180.00   0.0  0
 70L  CONST_29  C13  N8   C5   C2    180.00   0.0  0
 70L  CONST_30  N14  C13  N8   C5    180.00   0.0  0
 70L  CONST_31  N14  C13  N10  C6    180.00   0.0  0
 70L  CONST_32  C5   C2   N3   C15     0.00   0.0  0
 70L  CONST_33  C5   C2   N3   C16   180.00   0.0  0
 70L  CONST_34  H2   C9   C6   C1    180.00   0.0  0
 70L  CONST_35  H3   C12  C11  C7    180.00   0.0  0
 70L  CONST_36  H1   C7   C11  C12   180.00   0.0  0
 70L  CONST_37  H8   C19  C18  C15     0.00   0.0  0
 70L  CONST_38  H11  C22  C17  C16     0.00   0.0  0
 70L  CONST_39  H10  C21  C20  C19   180.00   0.0  0
 70L  CONST_40  H9   C20  C21  C22   180.00   0.0  0
 70L  CONST_41  C16  N3   C2   O4      0.00   0.0  0
 70L  CONST_42  C15  N3   C2   O4    180.00   0.0  0
 70L  CONST_44  H20  N14  C13  N8    180.00   0.0  0
 70L  CONST_45  C28  C23  N24  C26   180.00   0.0  0
 70L  CONST_46  H21  N24  C23  C28     0.00   0.0  0
 70L  CONST_47  C26  N24  C23  O25     0.00   0.0  0
 70L  Var_01    C17  C16  N3   C15    -0.42  30.0  1
 70L  Var_02    C18  C15  N3   C16     0.38  30.0  1
 70L  Var_03    N3   C15  C18  C19  -179.95  30.0  1
 70L  Var_04    N3   C16  C17  C22  -179.74  30.0  1
 70L  Var_05    C28  C29  C31  C30   -19.10  30.0  1
 70L  Var_06    N3   C2   C5   C1    113.56  30.0  2
 70L  Var_07    C23  N24  C26  C27   176.49  30.0  1
 70L  Var_08    H12  C27  C26  N24   178.97  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
 70L  chir_01  C28  C30  C29  C11  positiv

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
 70L  plan-1  C15  0.020
 70L  plan-1  C16  0.020
 70L  plan-1  C19  0.020
 70L  plan-1  C20  0.020
 70L  plan-1  C21  0.020
 70L  plan-1  C22  0.020
 70L  plan-1  C17  0.020
 70L  plan-1  C18  0.020
 70L  plan-1  H8   0.020
 70L  plan-1  H9   0.020
 70L  plan-1  H10  0.020
 70L  plan-1  H11  0.020
 70L  plan-2  C1   0.020
 70L  plan-2  C2   0.020
 70L  plan-2  C7   0.020
 70L  plan-2  C9   0.020
 70L  plan-2  C11  0.020
 70L  plan-2  C12  0.020
 70L  plan-2  C13  0.020
 70L  plan-2  C5   0.020
 70L  plan-2  C6   0.020
 70L  plan-2  N8   0.020
 70L  plan-2  N10  0.020
 70L  plan-2  N14  0.020
 70L  plan-2  C28  0.020
 70L  plan-2  H1   0.020
 70L  plan-2  H2   0.020
 70L  plan-2  H3   0.020
 70L  plan-3  C23  0.020
 70L  plan-3  N24  0.020
 70L  plan-3  O25  0.020
 70L  plan-3  C26  0.020
 70L  plan-3  C28  0.020
 70L  plan-3  H21  0.020
 70L  plan-4  C13  0.020
 70L  plan-4  N14  0.020
 70L  plan-4  H19  0.020
 70L  plan-4  H20  0.020
 70L  plan-5  C2   0.020
 70L  plan-5  O4   0.020
 70L  plan-5  C15  0.020
 70L  plan-5  C16  0.020
 70L  plan-5  N3   0.020
 70L  plan-5  C5   0.020

