# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:35:28 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
#
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
 FXB  FXB  5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione  ligand  46  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FXB
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
 FXB  C11  C  CR55  0   0.296   0.1783   0.2582   0.0824
 FXB  C13  C  CR5   0  -0.142   2.4247   0.1214   0.0924
 FXB  C14  C  CR5   0   0.357   1.8853  -1.1525   0.1051
 FXB  C17  C  CH3   0  -0.655  -0.5665  -2.8688  -1.1656
 FXB  C01  C  C2    0  -0.510  -5.1771  -2.8102   0.3395
 FXB  C02  C  C1    0  -0.190  -4.4105  -2.0703  -0.4501
 FXB  C03  C  CH2   0  -0.246  -4.2426  -0.5972  -0.2880
 FXB  C05  C  CR6   0   0.372  -2.3937   0.9122  -0.0639
 FXB  C06  C  CR16  0  -0.379  -3.2376   2.0372  -0.0953
 FXB  C07  C  CR16  0  -0.248  -2.7289   3.3207  -0.0558
 FXB  C08  C  CR16  0  -0.307  -1.3512   3.5382   0.0098
 FXB  C09  C  CR56  0  -0.114  -0.5353   2.4364   0.0496
 FXB  C10  C  CR56  0   0.075  -1.0235   1.1180   0.0335
 FXB  C12  C  CR55  0  -0.059   1.3273   1.0163   0.0784
 FXB  C18  C  CH3   0  -0.669  -0.1014  -3.1536   1.3241
 FXB  C19  C  CH2   0  -0.528   2.7064  -2.3963   0.0936
 FXB  C20  C  CH2   0  -0.459   4.0846  -2.0731  -0.4803
 FXB  C21  C  CH2   0  -0.574   4.7204  -0.8641   0.1964
 FXB  C22  C  C     0   0.301   3.8553   0.3733   0.1222
 FXB  C24  C  CR5   0   0.287   0.9719   2.4273   0.0780
 FXB  N15  N  NR5   0  -0.586   0.5151  -1.0610   0.1221
 FXB  O04  O  O2    0  -0.475  -2.8500  -0.3471  -0.1257
 FXB  O23  O  O     0  -0.412   4.3221   1.4975   0.1229
 FXB  O25  O  O     0  -0.373   1.6700   3.4152   0.0923
 FXB  H1   H  HCH1  0   0.294  -1.3784  -1.7424   0.4340
 FXB  H2   H  HCH3  0   0.235   0.3611  -3.3305  -1.5042
 FXB  H3   H  HCH3  0   0.242  -1.3217  -3.6522  -1.1014
 FXB  H4   H  HCH3  0   0.243  -0.8870  -2.1536  -1.9226
 FXB  H5   H  H     0   0.249  -5.3018  -3.8714   0.1709
 FXB  H6   H  H     0   0.247  -5.7140  -2.3841   1.1788
 FXB  H7   H  H     0   0.259  -3.8854  -2.5246  -1.2847
 FXB  H8   H  HCH2  0   0.245  -4.6120  -0.0754  -1.1778
 FXB  H9   H  HCH2  0   0.243  -4.8044  -0.2332   0.5780
 FXB  H10  H  HCR6  0   0.294  -4.3100   1.9118  -0.1537
 FXB  H11  H  HCR6  0   0.272  -3.4133   4.1576  -0.0844
 FXB  H12  H  HCR6  0   0.263  -0.9417   4.5398   0.0235
 FXB  H13  H  HCH3  0   0.247   0.0521  -2.6192   2.2615
 FXB  H14  H  HCH3  0   0.250  -0.9555  -3.8180   1.4586
 FXB  H15  H  HCH3  0   0.241   0.7664  -3.7827   1.1381
 FXB  H16  H  HCH2  0   0.268   2.8126  -2.7903   1.1099
 FXB  H17  H  HCH2  0   0.269   2.2419  -3.1828  -0.5007
 FXB  H18  H  HCH2  0   0.256   4.7348  -2.9409  -0.3675
 FXB  H19  H  HCH2  0   0.243   3.9904  -1.8846  -1.5527
 FXB  H20  H  HCH2  0   0.268   4.8839  -1.0807   1.2592
 FXB  H21  H  HCH2  0   0.268   5.6993  -0.6418  -0.2312
 FXB  C16  C  CH1   0  -0.158  -0.4238  -2.1917   0.1896

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
 FXB  C01  C02  double    1.326  0.020  1.326
 FXB  C02  C03  single    1.491  0.020  1.491
 FXB  C18  C16  single    1.522  0.020  1.522
 FXB  C17  C16  single    1.522  0.020  1.522
 FXB  C03  O04  single    1.424  0.020  1.424
 FXB  C16  N15  single    1.471  0.020  1.471
 FXB  O04  C05  single    1.341  0.020  1.341
 FXB  C19  C14  single    1.490  0.020  1.490
 FXB  C19  C20  single    1.528  0.020  1.528
 FXB  N15  C14  aromatic  1.373  0.020  1.373
 FXB  N15  C11  aromatic  1.362  0.020  1.362
 FXB  C14  C13  aromatic  1.383  0.020  1.383
 FXB  C20  C21  single    1.524  0.020  1.524
 FXB  C05  C06  aromatic  1.407  0.020  1.407
 FXB  C05  C10  aromatic  1.389  0.020  1.389
 FXB  C11  C10  aromatic  1.478  0.020  1.478
 FXB  C11  C12  aromatic  1.377  0.020  1.377
 FXB  C06  C07  aromatic  1.381  0.020  1.381
 FXB  C10  C09  aromatic  1.406  0.020  1.406
 FXB  C13  C12  aromatic  1.416  0.020  1.416
 FXB  C13  C22  single    1.453  0.020  1.453
 FXB  C21  C22  single    1.512  0.020  1.512
 FXB  C12  C24  single    1.455  0.020  1.455
 FXB  C22  O23  double    1.217  0.020  1.217
 FXB  C07  C08  aromatic  1.396  0.020  1.396
 FXB  C09  C24  single    1.507  0.020  1.507
 FXB  C09  C08  aromatic  1.372  0.020  1.372
 FXB  C24  O25  double    1.210  0.020  1.210
 FXB  C16  H1   single    0.970  0.020  1.090
 FXB  C17  H2   single    0.970  0.020  1.090
 FXB  C17  H3   single    0.970  0.020  1.090
 FXB  C17  H4   single    0.970  0.020  1.090
 FXB  C01  H5   single    0.930  0.020  1.080
 FXB  C01  H6   single    0.930  0.020  1.080
 FXB  C02  H7   single    0.930  0.020  1.080
 FXB  C03  H8   single    0.970  0.020  1.090
 FXB  C03  H9   single    0.970  0.020  1.090
 FXB  C06  H10  single    0.930  0.020  1.080
 FXB  C07  H11  single    0.930  0.020  1.080
 FXB  C08  H12  single    0.930  0.020  1.080
 FXB  C18  H13  single    0.970  0.020  1.090
 FXB  C18  H14  single    0.970  0.020  1.090
 FXB  C18  H15  single    0.970  0.020  1.090
 FXB  C19  H16  single    0.970  0.020  1.090
 FXB  C19  H17  single    0.970  0.020  1.090
 FXB  C20  H18  single    0.970  0.020  1.090
 FXB  C20  H19  single    0.970  0.020  1.090
 FXB  C21  H20  single    0.970  0.020  1.090
 FXB  C21  H21  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
 FXB  N15  C11  C12  109.09  3.000
 FXB  C12  C11  C10  110.99  3.000
 FXB  N15  C11  C10  139.92  3.000
 FXB  C22  C13  C12  130.82  3.000
 FXB  C22  C13  C14  122.91  3.000
 FXB  C12  C13  C14  106.25  3.000
 FXB  N15  C14  C19  127.26  3.000
 FXB  N15  C14  C13  109.13  3.000
 FXB  C19  C14  C13  123.61  3.000
 FXB  H4   C17  H3   107.99  3.000
 FXB  H4   C17  H2   108.21  3.000
 FXB  H3   C17  H2   107.67  3.000
 FXB  H4   C17  C16  110.75  3.000
 FXB  H3   C17  C16  109.41  3.000
 FXB  H2   C17  C16  112.66  3.000
 FXB  H6   C01  H5   116.70  3.000
 FXB  H6   C01  C02  121.88  3.000
 FXB  H5   C01  C02  121.42  3.000
 FXB  H7   C02  C03  116.26  3.000
 FXB  H7   C02  C01  120.25  3.000
 FXB  C03  C02  C01  123.47  3.000
 FXB  H9   C03  H8   108.13  3.000
 FXB  H9   C03  O04  110.69  3.000
 FXB  H8   C03  O04  109.79  3.000
 FXB  H9   C03  C02  110.89  3.000
 FXB  H8   C03  C02  110.13  3.000
 FXB  O04  C03  C02  107.21  3.000
 FXB  O04  C05  C10  118.56  3.000
 FXB  C10  C05  C06  118.35  3.000
 FXB  O04  C05  C06  123.09  3.000
 FXB  H10  C06  C07  118.33  3.000
 FXB  H10  C06  C05  120.23  3.000
 FXB  C07  C06  C05  121.44  3.000
 FXB  H11  C07  C08  120.34  3.000
 FXB  H11  C07  C06  119.03  3.000
 FXB  C08  C07  C06  120.63  3.000
 FXB  H12  C08  C09  121.20  3.000
 FXB  H12  C08  C07  121.21  3.000
 FXB  C09  C08  C07  117.59  3.000
 FXB  C24  C09  C10  109.98  3.000
 FXB  C24  C09  C08  126.88  3.000
 FXB  C10  C09  C08  123.12  3.000
 FXB  C09  C10  C05  118.83  3.000
 FXB  C09  C10  C11  105.23  3.000
 FXB  C05  C10  C11  135.89  3.000
 FXB  C24  C12  C13  143.33  3.000
 FXB  C24  C12  C11  109.28  3.000
 FXB  C13  C12  C11  107.38  3.000
 FXB  H15  C18  H14  107.08  3.000
 FXB  H15  C18  H13  108.56  3.000
 FXB  H14  C18  H13  107.63  3.000
 FXB  H15  C18  C16  114.02  3.000
 FXB  H14  C18  C16  108.12  3.000
 FXB  H13  C18  C16  111.16  3.000
 FXB  H17  C19  H16  106.73  3.000
 FXB  H17  C19  C20  109.41  3.000
 FXB  H16  C19  C20  109.71  3.000
 FXB  H17  C19  C14  111.82  3.000
 FXB  H16  C19  C14  110.28  3.000
 FXB  C20  C19  C14  108.87  3.000
 FXB  H19  C20  H18  106.87  3.000
 FXB  H19  C20  C21  109.56  3.000
 FXB  H18  C20  C21  109.67  3.000
 FXB  H19  C20  C19  109.11  3.000
 FXB  H18  C20  C19  109.32  3.000
 FXB  C21  C20  C19  112.17  3.000
 FXB  H21  C21  H20  106.63  3.000
 FXB  H21  C21  C22  109.11  3.000
 FXB  H20  C21  C22  107.13  3.000
 FXB  H21  C21  C20  111.21  3.000
 FXB  H20  C21  C20  109.61  3.000
 FXB  C22  C21  C20  112.87  3.000
 FXB  O23  C22  C21  122.45  3.000
 FXB  O23  C22  C13  122.53  3.000
 FXB  C21  C22  C13  115.00  3.000
 FXB  O25  C24  C12  130.61  3.000
 FXB  O25  C24  C09  124.90  3.000
 FXB  C12  C24  C09  104.48  3.000
 FXB  C16  N15  C14  125.88  3.000
 FXB  C14  N15  C11  108.11  3.000
 FXB  C16  N15  C11  126.00  3.000
 FXB  C05  O04  C03  120.19  3.000
 FXB  H1   C16  N15  104.72  3.000
 FXB  H1   C16  C18  106.30  3.000
 FXB  N15  C16  C18  112.62  3.000
 FXB  H1   C16  C17  107.64  3.000
 FXB  N15  C16  C17  111.16  3.000
 FXB  C18  C16  C17  113.73  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
 FXB  CONST_01  C13  C14  N15  C11     0.00   0.0  0
 FXB  CONST_02  C06  C05  C10  C11   180.00   0.0  0
 FXB  CONST_03  C08  C09  C10  C11   180.00   0.0  0
 FXB  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 FXB  CONST_05  N15  C11  C12  C13     0.00   0.0  0
 FXB  CONST_06  C10  C11  C12  C13   180.00   0.0  0
 FXB  CONST_07  C10  C11  N15  C14   180.00   0.0  0
 FXB  CONST_08  C12  C11  N15  C14     0.00   0.0  0
 FXB  CONST_09  C08  C07  C06  C05     0.00   0.0  0
 FXB  CONST_10  N15  C11  C10  C05     0.00   0.0  0
 FXB  CONST_11  C12  C11  C10  C05   180.00   0.0  0
 FXB  CONST_12  C08  C09  C10  C05     0.00   0.0  0
 FXB  CONST_13  C09  C10  C05  C06     0.00   0.0  0
 FXB  CONST_14  C09  C08  C07  C06     0.00   0.0  0
 FXB  CONST_15  C10  C05  C06  C07     0.00   0.0  0
 FXB  CONST_16  C10  C09  C08  C07     0.00   0.0  0
 FXB  CONST_17  N15  C11  C10  C09   180.00   0.0  0
 FXB  CONST_18  C12  C11  C10  C09     0.00   0.0  0
 FXB  CONST_19  N15  C14  C13  C12     0.00   0.0  0
 FXB  CONST_20  O04  C05  C10  C11     0.00   0.0  0
 FXB  CONST_21  C16  N15  C14  C13   180.00   0.0  0
 FXB  CONST_22  C19  C14  N15  C16     0.00   0.0  0
 FXB  CONST_23  C10  C11  N15  C16     0.00   0.0  0
 FXB  CONST_24  C12  C11  N15  C16   180.00   0.0  0
 FXB  CONST_25  O04  C05  C06  C07   180.00   0.0  0
 FXB  CONST_26  O04  C05  C10  C09   180.00   0.0  0
 FXB  CONST_27  H11  C07  C06  C05   180.00   0.0  0
 FXB  CONST_28  H12  C08  C07  C06   180.00   0.0  0
 FXB  CONST_29  H10  C06  C07  C08   180.00   0.0  0
 FXB  Var_01    C20  C19  C14  C13   -22.30  30.0  1
 FXB  Var_02    C20  C21  C22  C13    30.22  30.0  1
 FXB  Var_03    C21  C20  C19  C14    50.49  30.0  1
 FXB  Var_04    C21  C22  C13  C14    -1.17  30.0  1
 FXB  Var_05    C22  C21  C20  C19   -56.46  30.0  1
 FXB  Var_06    O25  C24  C12  C11   178.93  30.0  1
 FXB  Var_07    C18  C16  N15  C11  -128.04  30.0  2
 FXB  Var_08    C06  C05  O04  C03     2.78  30.0  2
 FXB  Var_09    H8   C03  O04  C05    55.09  30.0  1
 FXB  Var_10    H13  C18  C16  N15    48.87  30.0  3
 FXB  Var_11    H2   C17  C16  N15    64.46  30.0  3
 FXB  Var_12    O04  C03  C02  C01   122.85  30.0  3
 FXB  Var_13    H5   C01  C02  C03   177.86   0.0  2

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
 FXB  plan-1  C13  0.020
 FXB  plan-1  C21  0.020
 FXB  plan-1  C22  0.020
 FXB  plan-1  O23  0.020
 FXB  plan-2  C11  0.020
 FXB  plan-2  C13  0.020
 FXB  plan-2  C14  0.020
 FXB  plan-2  C05  0.020
 FXB  plan-2  C06  0.020
 FXB  plan-2  C07  0.020
 FXB  plan-2  C08  0.020
 FXB  plan-2  C09  0.020
 FXB  plan-2  C10  0.020
 FXB  plan-2  C12  0.020
 FXB  plan-2  C19  0.020
 FXB  plan-2  C22  0.020
 FXB  plan-2  C24  0.020
 FXB  plan-2  N15  0.020
 FXB  plan-2  O04  0.020
 FXB  plan-2  H10  0.020
 FXB  plan-2  H11  0.020
 FXB  plan-2  H12  0.020
 FXB  plan-2  C16  0.020
 FXB  plan-3  C09  0.020
 FXB  plan-3  C12  0.020
 FXB  plan-3  C24  0.020
 FXB  plan-3  O25  0.020
 FXB  plan-4  C01  0.020
 FXB  plan-4  C02  0.020
 FXB  plan-4  C03  0.020
 FXB  plan-4  H5   0.020
 FXB  plan-4  H6   0.020
 FXB  plan-4  H7   0.020

