# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:26:14 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13
#
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
 GDW  GDW  5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione  ligand  49  25  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GDW
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
 GDW  C01   C  CH3   0  -0.664   5.7126  -1.1939   0.8782
 GDW  C02   C  CH2   0  -0.288   4.4730  -1.3516   0.0132
 GDW  C04   C  CH2   0  -0.288   4.4350   0.7471  -1.1934
 GDW  C05   C  CH3   0  -0.668   4.0772   2.2182  -1.0581
 GDW  C06   C  CH2   0  -0.293   2.3713  -0.2931  -0.5011
 GDW  C07   C  CH2   0  -0.347   1.5698  -0.4865   0.7841
 GDW  C09   C  CR5   0   0.355  -0.5311  -1.8008   0.3423
 GDW  C10   C  CH2   0  -0.522   0.0343  -3.1655   0.4937
 GDW  C11   C  CH2   0  -0.461  -1.1120  -4.1421   0.7563
 GDW  C12   C  CH2   0  -0.576  -2.2567  -3.9678  -0.2390
 GDW  C13   C  C     0   0.302  -2.8136  -2.5609  -0.2723
 GDW  C15   C  CR5   0  -0.150  -1.8446  -1.5152   0.0071
 GDW  C16   C  CR55  0  -0.047  -1.9468  -0.0984  -0.0347
 GDW  C17   C  CR5   0   0.277  -2.8407   1.0357  -0.2843
 GDW  C19   C  CR56  0  -0.101  -1.9662   2.2537  -0.0940
 GDW  C20   C  CR16  0  -0.285  -2.2987   3.5788  -0.2155
 GDW  C21   C  CR16  0  -0.261  -1.3012   4.5384   0.0064
 GDW  C22   C  CR16  0  -0.238  -0.0165   4.1477   0.3383
 GDW  C23   C  CR16  0  -0.340   0.3237   2.7936   0.4620
 GDW  C24   C  CR56  0   0.192  -0.6601   1.8550   0.2444
 GDW  C25   C  CR55  0   0.285  -0.7029   0.3942   0.2678
 GDW  N03   N  NT    0  -0.417   3.7729  -0.0917  -0.2033
 GDW  N08   N  NR5   0  -0.580   0.1530  -0.6273   0.5041
 GDW  O18   O  O     0  -0.366  -4.0124   1.0573  -0.5791
 GDW  H012  H  HCH3  0   0.228   6.1809  -2.1642   1.0461
 GDW  H011  H  HCH3  0   0.224   6.4619  -0.5487   0.4179
 GDW  H013  H  HCH3  0   0.223   5.4521  -0.7693   1.8479
 GDW  H022  H  HCH2  0   0.205   4.7367  -1.8322  -0.9425
 GDW  H021  H  HCH2  0   0.227   3.7945  -2.0429   0.5177
 GDW  H041  H  HCH2  0   0.202   4.2257   0.4014  -2.2185
 GDW  H042  H  HCH2  0   0.234   5.5125   0.6445  -1.0579
 GDW  H051  H  HCH3  0   0.232   4.6383   2.8101  -1.7816
 GDW  H053  H  HCH3  0   0.219   3.0189   2.4096  -1.2424
 GDW  H052  H  HCH3  0   0.224   4.3167   2.5842  -0.0593
 GDW  H061  H  HCH2  0   0.225   2.2009  -1.1420  -1.1825
 GDW  H062  H  HCH2  0   0.245   1.9791   0.5876  -1.0138
 GDW  H071  H  HCH2  0   0.278   1.8992  -1.3662   1.3351
 GDW  H072  H  HCH2  0   0.279   1.7124   0.3660   1.4469
 GDW  H101  H  HCH2  0   0.269   0.5672  -3.4529  -0.4195
 GDW  H102  H  HCH2  0   0.274   0.7593  -3.2121   1.3085
 GDW  H112  H  HCH2  0   0.257  -0.7372  -5.1645   0.7066
 GDW  H111  H  HCH2  0   0.246  -1.4859  -3.9895   1.7717
 GDW  H122  H  HCH2  0   0.270  -1.9000  -4.1931  -1.2517
 GDW  H121  H  HCH2  0   0.269  -3.0664  -4.6685  -0.0302
 GDW  H201  H  HCR6  0   0.268  -3.3048   3.8800  -0.4789
 GDW  H211  H  HCR6  0   0.267  -1.5374   5.5900  -0.0834
 GDW  H221  H  HCR6  0   0.271   0.7444   4.8984   0.5063
 GDW  H231  H  HCR6  0   0.258   1.3350   2.5152   0.7270
 GDW  O14   O  O     0  -0.412  -3.9728  -2.3213  -0.5545

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
 GDW  C11  C12   single    1.527  0.020  1.527
 GDW  C11  C10   single    1.529  0.020  1.529
 GDW  C12  C13   single    1.514  0.020  1.514
 GDW  C10  C09   single    1.485  0.020  1.485
 GDW  C13  O14   double    1.217  0.020  1.217
 GDW  C13  C15   single    1.453  0.020  1.453
 GDW  C09  C15   aromatic  1.385  0.020  1.385
 GDW  C09  N08   aromatic  1.368  0.020  1.368
 GDW  C05  C04   single    1.520  0.020  1.520
 GDW  C15  C16   aromatic  1.421  0.020  1.421
 GDW  N08  C07   single    1.451  0.020  1.451
 GDW  N08  C25   aromatic  1.353  0.020  1.353
 GDW  C16  C25   aromatic  1.372  0.020  1.372
 GDW  C16  C17   single    1.465  0.020  1.465
 GDW  C07  C06   single    1.527  0.020  1.527
 GDW  C04  N03   single    1.457  0.020  1.457
 GDW  C06  N03   single    1.447  0.020  1.447
 GDW  C25  C24   aromatic  1.462  0.020  1.462
 GDW  N03  C02   single    1.458  0.020  1.458
 GDW  O18  C17   double    1.208  0.020  1.208
 GDW  C17  C19   single    1.511  0.020  1.511
 GDW  C24  C19   aromatic  1.407  0.020  1.407
 GDW  C24  C23   aromatic  1.377  0.020  1.377
 GDW  C02  C01   single    1.520  0.020  1.520
 GDW  C19  C20   aromatic  1.372  0.020  1.372
 GDW  C23  C22   aromatic  1.402  0.020  1.402
 GDW  C20  C21   aromatic  1.402  0.020  1.402
 GDW  C22  C21   aromatic  1.383  0.020  1.383
 GDW  C01  H012  single    0.970  0.020  1.090
 GDW  C01  H011  single    0.970  0.020  1.090
 GDW  C01  H013  single    0.970  0.020  1.090
 GDW  C02  H022  single    0.970  0.020  1.090
 GDW  C02  H021  single    0.970  0.020  1.090
 GDW  C04  H041  single    0.970  0.020  1.090
 GDW  C04  H042  single    0.970  0.020  1.090
 GDW  C05  H051  single    0.970  0.020  1.090
 GDW  C05  H053  single    0.970  0.020  1.090
 GDW  C05  H052  single    0.970  0.020  1.090
 GDW  C06  H061  single    0.970  0.020  1.090
 GDW  C06  H062  single    0.970  0.020  1.090
 GDW  C07  H071  single    0.970  0.020  1.090
 GDW  C07  H072  single    0.970  0.020  1.090
 GDW  C10  H101  single    0.970  0.020  1.090
 GDW  C10  H102  single    0.970  0.020  1.090
 GDW  C11  H112  single    0.970  0.020  1.090
 GDW  C11  H111  single    0.970  0.020  1.090
 GDW  C12  H122  single    0.970  0.020  1.090
 GDW  C12  H121  single    0.970  0.020  1.090
 GDW  C20  H201  single    0.930  0.020  1.080
 GDW  C21  H211  single    0.930  0.020  1.080
 GDW  C22  H221  single    0.930  0.020  1.080
 GDW  C23  H231  single    0.930  0.020  1.080

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
 GDW  H013  C01  H011  108.01  3.000
 GDW  H013  C01  H012  108.20  3.000
 GDW  H011  C01  H012  107.24  3.000
 GDW  H013  C01  C02   110.59  3.000
 GDW  H011  C01  C02   112.43  3.000
 GDW  H012  C01  C02   110.22  3.000
 GDW  H021  C02  H022  105.86  3.000
 GDW  H021  C02  N03   108.50  3.000
 GDW  H022  C02  N03   111.29  3.000
 GDW  H021  C02  C01   108.03  3.000
 GDW  H022  C02  C01   110.11  3.000
 GDW  N03   C02  C01   112.75  3.000
 GDW  H042  C04  H041  105.88  3.000
 GDW  H042  C04  N03   108.08  3.000
 GDW  H041  C04  N03   111.42  3.000
 GDW  H042  C04  C05   108.21  3.000
 GDW  H041  C04  C05   109.98  3.000
 GDW  N03   C04  C05   112.94  3.000
 GDW  H052  C05  H053  107.99  3.000
 GDW  H052  C05  H051  108.21  3.000
 GDW  H053  C05  H051  106.98  3.000
 GDW  H052  C05  C04   110.77  3.000
 GDW  H053  C05  C04   112.52  3.000
 GDW  H051  C05  C04   110.19  3.000
 GDW  H062  C06  H061  105.99  3.000
 GDW  H062  C06  N03   109.40  3.000
 GDW  H061  C06  N03   112.60  3.000
 GDW  H062  C06  C07   107.99  3.000
 GDW  H061  C06  C07   109.99  3.000
 GDW  N03   C06  C07   110.66  3.000
 GDW  H072  C07  H071  106.55  3.000
 GDW  H072  C07  N08   108.74  3.000
 GDW  H071  C07  N08   108.34  3.000
 GDW  H072  C07  C06   110.14  3.000
 GDW  H071  C07  C06   111.68  3.000
 GDW  N08   C07  C06   111.24  3.000
 GDW  N08   C09  C15   109.02  3.000
 GDW  N08   C09  C10   125.87  3.000
 GDW  C15   C09  C10   125.11  3.000
 GDW  H102  C10  H101  106.73  3.000
 GDW  H102  C10  C11   110.03  3.000
 GDW  H101  C10  C11   109.90  3.000
 GDW  H102  C10  C09   111.60  3.000
 GDW  H101  C10  C09   109.96  3.000
 GDW  C11   C10  C09   108.61  3.000
 GDW  H111  C11  H112  106.92  3.000
 GDW  H111  C11  C12   109.47  3.000
 GDW  H112  C11  C12   109.58  3.000
 GDW  H111  C11  C10   109.09  3.000
 GDW  H112  C11  C10   109.48  3.000
 GDW  C12   C11  C10   112.16  3.000
 GDW  H121  C12  H122  106.63  3.000
 GDW  H121  C12  C13   109.16  3.000
 GDW  H122  C12  C13   106.87  3.000
 GDW  H121  C12  C11   111.00  3.000
 GDW  H122  C12  C11   109.55  3.000
 GDW  C13   C12  C11   113.35  3.000
 GDW  O14   C13  C15   122.57  3.000
 GDW  C15   C13  C12   114.80  3.000
 GDW  O14   C13  C12   122.59  3.000
 GDW  C16   C15  C13   131.61  3.000
 GDW  C16   C15  C09   106.30  3.000
 GDW  C13   C15  C09   122.05  3.000
 GDW  C25   C16  C17   108.23  3.000
 GDW  C17   C16  C15   145.12  3.000
 GDW  C25   C16  C15   106.64  3.000
 GDW  O18   C17  C19   125.26  3.000
 GDW  C19   C17  C16   104.43  3.000
 GDW  O18   C17  C16   130.31  3.000
 GDW  C24   C19  C20   121.34  3.000
 GDW  C20   C19  C17   128.84  3.000
 GDW  C24   C19  C17   109.82  3.000
 GDW  H201  C20  C21   120.62  3.000
 GDW  H201  C20  C19   121.03  3.000
 GDW  C21   C20  C19   118.34  3.000
 GDW  H211  C21  C22   119.83  3.000
 GDW  H211  C21  C20   119.80  3.000
 GDW  C22   C21  C20   120.37  3.000
 GDW  H221  C22  C23   119.07  3.000
 GDW  H221  C22  C21   119.63  3.000
 GDW  C23   C22  C21   121.30  3.000
 GDW  H231  C23  C24   122.09  3.000
 GDW  H231  C23  C22   119.81  3.000
 GDW  C24   C23  C22   118.11  3.000
 GDW  C25   C24  C23   134.39  3.000
 GDW  C23   C24  C19   120.54  3.000
 GDW  C25   C24  C19   105.07  3.000
 GDW  N08   C25  C24   137.62  3.000
 GDW  C24   C25  C16   112.45  3.000
 GDW  N08   C25  C16   109.93  3.000
 GDW  C06   N03  C04   112.37  3.000
 GDW  C06   N03  C02   112.06  3.000
 GDW  C04   N03  C02   112.36  3.000
 GDW  C25   N08  C09   108.09  3.000
 GDW  C25   N08  C07   125.30  3.000
 GDW  C09   N08  C07   126.47  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
 GDW  CONST_01  C25   C16  C15  C09     0.00   0.0  0
 GDW  CONST_02  C16   C25  N08  C09     0.00   0.0  0
 GDW  CONST_03  C24   C25  N08  C09   180.00   0.0  0
 GDW  CONST_04  C25   N08  C09  C15     0.00   0.0  0
 GDW  CONST_05  N08   C25  C16  C15     0.00   0.0  0
 GDW  CONST_06  C24   C25  C16  C15   180.00   0.0  0
 GDW  CONST_07  N08   C09  C15  C16     0.00   0.0  0
 GDW  CONST_08  C19   C24  C25  C16     0.00   0.0  0
 GDW  CONST_09  C23   C24  C25  C16   180.00   0.0  0
 GDW  CONST_10  N08   C25  C24  C19   180.00   0.0  0
 GDW  CONST_11  C22   C23  C24  C19     0.00   0.0  0
 GDW  CONST_12  C22   C21  C20  C19     0.00   0.0  0
 GDW  CONST_13  C25   C24  C19  C20   180.00   0.0  0
 GDW  CONST_14  C23   C24  C19  C20     0.00   0.0  0
 GDW  CONST_15  C23   C22  C21  C20     0.00   0.0  0
 GDW  CONST_16  C24   C19  C20  C21     0.00   0.0  0
 GDW  CONST_17  C24   C23  C22  C21     0.00   0.0  0
 GDW  CONST_18  C25   C24  C23  C22   180.00   0.0  0
 GDW  CONST_19  N08   C25  C24  C23     0.00   0.0  0
 GDW  CONST_20  C10   C09  N08  C07     0.00   0.0  0
 GDW  CONST_21  C15   C09  N08  C07   180.00   0.0  0
 GDW  CONST_22  C16   C25  N08  C07   180.00   0.0  0
 GDW  CONST_23  C24   C25  N08  C07     0.00   0.0  0
 GDW  CONST_24  H201  C20  C19  C17     0.00   0.0  0
 GDW  CONST_25  H231  C23  C24  C19   180.00   0.0  0
 GDW  CONST_26  H211  C21  C20  C19   180.00   0.0  0
 GDW  CONST_27  H221  C22  C21  C20   180.00   0.0  0
 GDW  Var_01    C12   C11  C10  C09    48.88  30.0  1
 GDW  Var_02    C12   C13  C15  C09    -3.07  30.0  1
 GDW  Var_03    C13   C12  C11  C10   -56.35  30.0  1
 GDW  Var_04    C15   C13  C12  C11    31.65  30.0  1
 GDW  Var_05    C15   C09  C10  C11   -21.52  30.0  1
 GDW  Var_06    O18   C17  C16  C15     1.05  30.0  1
 GDW  Var_07    C09   N08  C07  C06    94.30  30.0  2
 GDW  Var_08    N08   C07  C06  N03   177.33  30.0  1
 GDW  Var_09    C04   N03  C02  C01    77.08  30.0  2
 GDW  Var_10    C05   C04  N03  C02  -157.73  30.0  2
 GDW  Var_11    C07   C06  N03  C02    82.39  30.0  2
 GDW  Var_12    H051  C05  C04  N03   176.82  30.0  3
 GDW  Var_13    H012  C01  C02  N03   177.77  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
 GDW  plan-1  C12   0.020
 GDW  plan-1  C13   0.020
 GDW  plan-1  C15   0.020
 GDW  plan-1  O14   0.020
 GDW  plan-2  C07   0.020
 GDW  plan-2  C09   0.020
 GDW  plan-2  C10   0.020
 GDW  plan-2  C13   0.020
 GDW  plan-2  C15   0.020
 GDW  plan-2  C16   0.020
 GDW  plan-2  C17   0.020
 GDW  plan-2  C19   0.020
 GDW  plan-2  C20   0.020
 GDW  plan-2  C21   0.020
 GDW  plan-2  C22   0.020
 GDW  plan-2  C23   0.020
 GDW  plan-2  C24   0.020
 GDW  plan-2  C25   0.020
 GDW  plan-2  N08   0.020
 GDW  plan-2  H201  0.020
 GDW  plan-2  H211  0.020
 GDW  plan-2  H221  0.020
 GDW  plan-2  H231  0.020
 GDW  plan-3  C16   0.020
 GDW  plan-3  C17   0.020
 GDW  plan-3  C19   0.020
 GDW  plan-3  O18   0.020

