# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 19:24:33 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2
#
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
 QXT  QXT  1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione  ligand  56  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QXT
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
 QXT  C2   C  CH2   0  -0.413  42.0073  -30.9788  -41.1918
 QXT  C3   C  C     0  -0.415  42.7959  -32.2524  -40.9049
 QXT  C4   C  CH2   0  -0.408  44.0520  -32.4104  -41.7676
 QXT  C5   C  CH3   0  -0.673  45.0830  -31.3052  -41.5839
 QXT  C6   C  C     0   0.599  43.0155  -32.5674  -39.4228
 QXT  C9   C  CR16  0  -0.356  42.8142  -35.1146  -37.6134
 QXT  C10  C  CR6   0   0.113  42.4919  -36.1181  -36.7113
 QXT  C11  C  CR16  0  -0.291  41.2551  -36.7519  -36.8136
 QXT  C12  C  CR16  0  -0.234  40.3504  -36.3708  -37.7905
 QXT  C13  C  CR16  0  -0.307  40.6607  -35.3546  -38.6837
 QXT  C14  C  CH2   0  -0.334  43.4556  -36.5165  -35.6242
 QXT  C21  C  CR56  0   0.299  45.1218  -41.7887  -33.0926
 QXT  C22  C  CR56  0   0.299  45.2084  -42.5191  -34.2679
 QXT  O25  O  O     0  -0.486  45.4937  -43.8126  -33.9715
 QXT  C1   C  CH3   0  -0.690  40.7010  -30.8447  -40.4205
 QXT  N7   N  N     0  -0.621  42.2400  -33.7250  -39.5076
 QXT  C8   C  C     0   0.598  41.9619  -33.5352  -40.8606
 QXT  C7   C  CR6   0   0.358  41.8994  -34.7339  -38.5922
 QXT  N15  N  NT    0  -0.426  43.6965  -37.9443  -35.6110
 QXT  C16  C  CH2   0  -0.297  44.5047  -38.3829  -36.7329
 QXT  C17  C  CH2   0  -0.494  44.4455  -39.8952  -36.8462
 QXT  C18  C  CR6   0   0.052  44.6889  -40.5676  -35.5224
 QXT  C19  C  CR6   0   0.023  44.5966  -39.8404  -34.3424
 QXT  C20  C  CH2   0  -0.306  44.2910  -38.3657  -34.3614
 QXT  O21  O  O     0  -0.380  43.5946  -32.0785  -38.4981
 QXT  O22  O  O     0  -0.379  41.3255  -34.1895  -41.6324
 QXT  C15  C  CR16  0  -0.380  44.8184  -40.4545  -33.0976
 QXT  C23  C  CR16  0  -0.386  44.9987  -41.9399  -35.4903
 QXT  O24  O  O     0  -0.486  45.3510  -42.6076  -32.0351
 QXT  C26  C  CH2   0   0.067  45.8022  -43.8372  -32.5852
 QXT  H1   H  HCH2  0   0.255  42.6469  -30.1217  -40.9727
 QXT  H2   H  HCH2  0   0.250  41.8096  -30.9470  -42.2663
 QXT  H3   H  HCH2  0   0.253  43.7308  -32.4499  -42.8115
 QXT  H4   H  HCH2  0   0.245  44.5163  -33.3765  -41.5516
 QXT  H5   H  HCH3  0   0.242  45.9592  -31.5127  -42.1978
 QXT  H6   H  HCH3  0   0.232  44.6989  -30.3308  -41.8839
 QXT  H7   H  HCH3  0   0.232  45.4176  -31.2315  -40.5493
 QXT  H8   H  HCR6  0   0.271  43.7856  -34.6399  -37.5596
 QXT  H9   H  HCR6  0   0.251  41.0035  -37.5463  -36.1225
 QXT  H10  H  HCR6  0   0.262  39.3888  -36.8625  -37.8584
 QXT  H11  H  HCR6  0   0.275  39.9432  -35.0525  -39.4338
 QXT  H12  H  HCH2  0   0.222  44.3874  -35.9348  -35.7168
 QXT  H13  H  HCH2  0   0.257  43.0209  -36.2401  -34.6586
 QXT  H14  H  HCH3  0   0.250  40.2139  -29.9045  -40.6767
 QXT  H15  H  HCH3  0   0.231  39.9979  -31.6451  -40.6558
 QXT  H16  H  HCH3  0   0.232  40.8578  -30.8409  -39.3407
 QXT  H18  H  HCH2  0   0.203  45.5503  -38.0462  -36.6277
 QXT  H19  H  HCH2  0   0.247  44.1206  -37.9359  -37.6513
 QXT  H20  H  HCH2  0   0.243  43.4636  -40.1875  -37.2311
 QXT  H21  H  HCH2  0   0.243  45.1775  -40.2369  -37.5815
 QXT  H22  H  HCH2  0   0.212  45.2222  -37.8103  -34.1460
 QXT  H23  H  HCH2  0   0.250  43.6005  -38.1285  -33.5473
 QXT  H24  H  HCR6  0   0.261  44.7423  -39.8875  -32.1776
 QXT  H25  H  HCR6  0   0.261  45.0690  -42.5123  -36.4072
 QXT  H26  H  HCH2  0   0.242  45.2843  -44.6686  -32.1065
 QXT  H27  H  HCH2  0   0.228  46.8854  -43.9314  -32.4463

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
 QXT  C4   C5   single    1.523  0.020  1.523
 QXT  C4   C3   single    1.532  0.020  1.532
 QXT  O22  C8   double    1.195  0.020  1.195
 QXT  C3   C8   single    1.531  0.020  1.531
 QXT  C3   C2   single    1.525  0.020  1.525
 QXT  C3   C6   single    1.531  0.020  1.531
 QXT  C8   N7   single    1.394  0.020  1.394
 QXT  C2   C1   single    1.523  0.020  1.523
 QXT  N7   C6   single    1.396  0.020  1.396
 QXT  N7   C7   single    1.404  0.020  1.404
 QXT  C6   O21  double    1.196  0.020  1.196
 QXT  C13  C7   aromatic  1.388  0.020  1.388
 QXT  C13  C12  aromatic  1.388  0.020  1.388
 QXT  C7   C9   aromatic  1.393  0.020  1.393
 QXT  C12  C11  aromatic  1.385  0.020  1.385
 QXT  C9   C10  aromatic  1.387  0.020  1.387
 QXT  C11  C10  aromatic  1.394  0.020  1.394
 QXT  C10  C14  single    1.506  0.020  1.506
 QXT  C17  C16  single    1.518  0.020  1.518
 QXT  C17  C18  single    1.505  0.020  1.505
 QXT  C16  N15  single    1.451  0.020  1.451
 QXT  C14  N15  single    1.448  0.020  1.448
 QXT  N15  C20  single    1.447  0.020  1.447
 QXT  C18  C23  aromatic  1.407  0.020  1.407
 QXT  C18  C19  aromatic  1.389  0.020  1.389
 QXT  C23  C22  aromatic  1.369  0.020  1.369
 QXT  C20  C19  single    1.506  0.020  1.506
 QXT  C19  C15  aromatic  1.406  0.020  1.406
 QXT  C22  O25  single    1.357  0.020  1.357
 QXT  C22  C21  aromatic  1.387  0.020  1.387
 QXT  O25  C26  single    1.420  0.020  1.420
 QXT  C15  C21  aromatic  1.368  0.020  1.368
 QXT  C21  O24  single    1.357  0.020  1.357
 QXT  C26  O24  single    1.421  0.020  1.421
 QXT  C2   H1   single    0.970  0.020  1.090
 QXT  C2   H2   single    0.970  0.020  1.090
 QXT  C4   H3   single    0.970  0.020  1.090
 QXT  C4   H4   single    0.970  0.020  1.090
 QXT  C5   H5   single    0.970  0.020  1.090
 QXT  C5   H6   single    0.970  0.020  1.090
 QXT  C5   H7   single    0.970  0.020  1.090
 QXT  C9   H8   single    0.930  0.020  1.080
 QXT  C11  H9   single    0.930  0.020  1.080
 QXT  C12  H10  single    0.930  0.020  1.080
 QXT  C13  H11  single    0.930  0.020  1.080
 QXT  C14  H12  single    0.970  0.020  1.090
 QXT  C14  H13  single    0.970  0.020  1.090
 QXT  C1   H14  single    0.970  0.020  1.090
 QXT  C1   H15  single    0.970  0.020  1.090
 QXT  C1   H16  single    0.970  0.020  1.090
 QXT  C16  H18  single    0.970  0.020  1.090
 QXT  C16  H19  single    0.970  0.020  1.090
 QXT  C17  H20  single    0.970  0.020  1.090
 QXT  C17  H21  single    0.970  0.020  1.090
 QXT  C20  H22  single    0.970  0.020  1.090
 QXT  C20  H23  single    0.970  0.020  1.090
 QXT  C15  H24  single    0.930  0.020  1.080
 QXT  C23  H25  single    0.930  0.020  1.080
 QXT  C26  H26  single    0.970  0.020  1.090
 QXT  C26  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
 QXT  H2   C2   H1   106.29  3.000
 QXT  H2   C2   C1   109.89  3.000
 QXT  H1   C2   C1   109.38  3.000
 QXT  H2   C2   C3   107.62  3.000
 QXT  H1   C2   C3   108.36  3.000
 QXT  C1   C2   C3   114.95  3.000
 QXT  C8   C3   C6    82.98  3.000
 QXT  C6   C3   C4   113.97  3.000
 QXT  C8   C3   C4   112.13  3.000
 QXT  C6   C3   C2   115.34  3.000
 QXT  C8   C3   C2   115.06  3.000
 QXT  C4   C3   C2   113.84  3.000
 QXT  H4   C4   H3   106.36  3.000
 QXT  H4   C4   C5   109.27  3.000
 QXT  H3   C4   C5   109.90  3.000
 QXT  H4   C4   C3   109.15  3.000
 QXT  H3   C4   C3   107.49  3.000
 QXT  C5   C4   C3   114.36  3.000
 QXT  H7   C5   H6   108.00  3.000
 QXT  H7   C5   H5   107.50  3.000
 QXT  H6   C5   H5   107.38  3.000
 QXT  H7   C5   C4   111.81  3.000
 QXT  H6   C5   C4   112.17  3.000
 QXT  H5   C5   C4   109.77  3.000
 QXT  O21  C6   N7   130.93  3.000
 QXT  O21  C6   C3   137.23  3.000
 QXT  N7   C6   C3    91.84  3.000
 QXT  H8   C9   C7   120.30  3.000
 QXT  H8   C9   C10  119.56  3.000
 QXT  C7   C9   C10  120.14  3.000
 QXT  C14  C10  C11  120.03  3.000
 QXT  C14  C10  C9   120.80  3.000
 QXT  C11  C10  C9   119.17  3.000
 QXT  H9   C11  C12  120.03  3.000
 QXT  H9   C11  C10  119.55  3.000
 QXT  C12  C11  C10  120.43  3.000
 QXT  H10  C12  C13  119.40  3.000
 QXT  H10  C12  C11  119.98  3.000
 QXT  C13  C12  C11  120.62  3.000
 QXT  H11  C13  C7   120.86  3.000
 QXT  H11  C13  C12  120.17  3.000
 QXT  C7   C13  C12  118.97  3.000
 QXT  H13  C14  H12  106.06  3.000
 QXT  H13  C14  N15  107.88  3.000
 QXT  H12  C14  N15  112.36  3.000
 QXT  H13  C14  C10  108.41  3.000
 QXT  H12  C14  C10  109.91  3.000
 QXT  N15  C14  C10  111.95  3.000
 QXT  O24  C21  C15  128.96  3.000
 QXT  O24  C21  C22  109.40  3.000
 QXT  C15  C21  C22  121.63  3.000
 QXT  C23  C22  O25  129.08  3.000
 QXT  O25  C22  C21  109.27  3.000
 QXT  C23  C22  C21  121.64  3.000
 QXT  C26  O25  C22  105.97  3.000
 QXT  H16  C1   H15  107.97  3.000
 QXT  H16  C1   H14  107.09  3.000
 QXT  H15  C1   H14  107.12  3.000
 QXT  H16  C1   C2   112.22  3.000
 QXT  H15  C1   C2   112.27  3.000
 QXT  H14  C1   C2   109.90  3.000
 QXT  C7   N7   C8   133.00  3.000
 QXT  C7   N7   C6   133.70  3.000
 QXT  C8   N7   C6    93.26  3.000
 QXT  O22  C8   N7   131.17  3.000
 QXT  N7   C8   C3    91.92  3.000
 QXT  O22  C8   C3   136.90  3.000
 QXT  N7   C7   C13  119.64  3.000
 QXT  C13  C7   C9   120.67  3.000
 QXT  N7   C7   C9   119.68  3.000
 QXT  C20  N15  C16  110.55  3.000
 QXT  C20  N15  C14  111.32  3.000
 QXT  C16  N15  C14  112.57  3.000
 QXT  H19  C16  H18  106.78  3.000
 QXT  H19  C16  C17  109.37  3.000
 QXT  H18  C16  C17  110.37  3.000
 QXT  H19  C16  N15  109.33  3.000
 QXT  H18  C16  N15  111.22  3.000
 QXT  C17  C16  N15  109.71  3.000
 QXT  H21  C17  H20  106.31  3.000
 QXT  H21  C17  C18  110.13  3.000
 QXT  H20  C17  C18  109.59  3.000
 QXT  H21  C17  C16  109.62  3.000
 QXT  H20  C17  C16  109.11  3.000
 QXT  C18  C17  C16  111.92  3.000
 QXT  C23  C18  C19  120.38  3.000
 QXT  C19  C18  C17  120.18  3.000
 QXT  C23  C18  C17  119.44  3.000
 QXT  C15  C19  C20  118.10  3.000
 QXT  C15  C19  C18  120.87  3.000
 QXT  C20  C19  C18  121.02  3.000
 QXT  H23  C20  H22  106.13  3.000
 QXT  H23  C20  C19  109.33  3.000
 QXT  H22  C20  C19  108.58  3.000
 QXT  H23  C20  N15  108.69  3.000
 QXT  H22  C20  N15  111.61  3.000
 QXT  C19  C20  N15  112.31  3.000
 QXT  H24  C15  C19  120.81  3.000
 QXT  H24  C15  C21  121.52  3.000
 QXT  C19  C15  C21  117.66  3.000
 QXT  H25  C23  C18  120.68  3.000
 QXT  H25  C23  C22  121.50  3.000
 QXT  C18  C23  C22  117.82  3.000
 QXT  C26  O24  C21  105.91  3.000
 QXT  H27  C26  H26  110.38  3.000
 QXT  H27  C26  O24  109.83  3.000
 QXT  H26  C26  O24  109.82  3.000
 QXT  H27  C26  O25  109.86  3.000
 QXT  H26  C26  O25  109.79  3.000
 QXT  O24  C26  O25  107.10  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
 QXT  CONST_01  C12  C13  C7   C9      0.00   0.0  0
 QXT  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 QXT  CONST_03  C13  C7   C9   C10     0.00   0.0  0
 QXT  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 QXT  CONST_05  C7   C13  C12  C11     0.00   0.0  0
 QXT  CONST_06  C7   C9   C10  C11     0.00   0.0  0
 QXT  CONST_07  C18  C23  C22  C21     0.00   0.0  0
 QXT  CONST_08  C18  C19  C15  C21     0.00   0.0  0
 QXT  CONST_09  C19  C18  C23  C22     0.00   0.0  0
 QXT  CONST_10  C19  C15  C21  C22     0.00   0.0  0
 QXT  CONST_11  C23  C18  C19  C15     0.00   0.0  0
 QXT  CONST_12  C23  C22  C21  C15     0.00   0.0  0
 QXT  CONST_13  N7   C7   C9   C10   180.00   0.0  0
 QXT  CONST_14  N7   C7   C13  C12   180.00   0.0  0
 QXT  CONST_15  C6   N7   C8   C3      0.00   0.0  0
 QXT  CONST_16  C7   N7   C8   C3    180.00   0.0  0
 QXT  CONST_17  C7   N7   C6   C3    180.00   0.0  0
 QXT  CONST_18  C14  C10  C11  C12   180.00   0.0  0
 QXT  CONST_19  C7   C9   C10  C14   180.00   0.0  0
 QXT  CONST_20  O21  C6   C3   C8    180.00   0.0  0
 QXT  CONST_21  O21  C6   N7   C8    180.00   0.0  0
 QXT  CONST_22  O21  C6   N7   C7      0.00   0.0  0
 QXT  CONST_23  H11  C13  C7   C9    180.00   0.0  0
 QXT  CONST_24  H9   C11  C10  C9    180.00   0.0  0
 QXT  CONST_25  H10  C12  C11  C10   180.00   0.0  0
 QXT  CONST_26  H8   C9   C10  C11   180.00   0.0  0
 QXT  CONST_27  H25  C23  C22  C21   180.00   0.0  0
 QXT  CONST_28  H24  C15  C21  C22   180.00   0.0  0
 QXT  Var_01    C13  C7   N7   C6    147.27  30.0  2
 QXT  Var_02    O25  C26  O24  C21   -14.89  30.0  1
 QXT  Var_03    O24  C26  O25  C22    14.91  30.0  1
 QXT  Var_04    C18  C17  C16  N15   -48.28  30.0  1
 QXT  Var_05    C18  C19  C20  N15    19.03  30.0  1
 QXT  Var_06    C23  C18  C17  C16  -164.35  30.0  1
 QXT  Var_07    C19  C20  N15  C16   -52.07  30.0  1
 QXT  Var_08    C20  N15  C16  C17    68.14  30.0  1
 QXT  Var_09    N7   C8   C3   C2   -115.17  30.0  1
 QXT  Var_10    N7   C6   C3   C2    114.88  30.0  1
 QXT  Var_11    N15  C14  C10  C9   -127.87  30.0  2
 QXT  Var_12    C16  N15  C14  C10    71.96  30.0  3
 QXT  Var_13    C8   C3   C4   C5   -165.89  30.0  3
 QXT  Var_14    C1   C2   C3   C6    -49.74  30.0  3
 QXT  Var_15    H5   C5   C4   C3    177.63  30.0  3
 QXT  Var_16    H14  C1   C2   C3    179.26  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
 QXT  plan-1  C9   0.020
 QXT  plan-1  C10  0.020
 QXT  plan-1  C11  0.020
 QXT  plan-1  C12  0.020
 QXT  plan-1  C13  0.020
 QXT  plan-1  C14  0.020
 QXT  plan-1  N7   0.020
 QXT  plan-1  C7   0.020
 QXT  plan-1  H8   0.020
 QXT  plan-1  H9   0.020
 QXT  plan-1  H10  0.020
 QXT  plan-1  H11  0.020
 QXT  plan-2  C21  0.020
 QXT  plan-2  C22  0.020
 QXT  plan-2  O25  0.020
 QXT  plan-2  C17  0.020
 QXT  plan-2  C18  0.020
 QXT  plan-2  C19  0.020
 QXT  plan-2  C20  0.020
 QXT  plan-2  C15  0.020
 QXT  plan-2  C23  0.020
 QXT  plan-2  O24  0.020
 QXT  plan-2  H24  0.020
 QXT  plan-2  H25  0.020
 QXT  plan-3  C3   0.020
 QXT  plan-3  C6   0.020
 QXT  plan-3  N7   0.020
 QXT  plan-3  C8   0.020
 QXT  plan-3  C7   0.020
 QXT  plan-3  O21  0.020
 QXT  plan-3  O22  0.020

