# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:02:43 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
#
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
 61E  61E  4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione  ligand  58  34  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61E
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
 61E  C26   C   CH3   0  -0.519   9.9049   2.4288  -0.0811
 61E  N3    N   NT    0  -0.408   9.1997   1.1689   0.0166
 61E  C25   C   CH3   0  -0.525   9.7639   0.3457   1.0646
 61E  C24   C   CH2   0  -0.260   7.7754   1.3840   0.1846
 61E  C23   C   CH2   0  -0.482   6.9485   0.1205  -0.0246
 61E  C22   C   CH2   0  -0.169   5.4734   0.4586  -0.0527
 61E  O4    O   O2    0  -0.492   4.7391  -0.7514  -0.1802
 61E  C20   C   CR6   0   0.319   3.3956  -0.7036  -0.1792
 61E  C18   C   CR16  0  -0.472   2.6479   0.4594  -0.2066
 61E  C19   C   CR6   0   0.293   2.7713  -1.9778  -0.1484
 61E  O3    O   OH1   0  -0.638   3.5215  -3.1022  -0.1175
 61E  C17   C   CR16  0  -0.505   1.4001  -2.0845  -0.1463
 61E  C15   C   CR56  0   0.035   0.6247  -0.9193  -0.1775
 61E  C16   C   CR56  0   0.365   1.2612   0.3301  -0.2070
 61E  N2    N   NR5   0  -0.633   0.3209   1.3350  -0.2346
 61E  C21   C   CH3   0  -0.546   0.6355   2.7395  -0.3172
 61E  C14   C   CR56  0   0.366  -0.9200   0.7728  -0.2404
 61E  C1    C   CR16  0  -0.378  -2.1582   1.4083  -0.2820
 61E  C13   C   CR56  0   0.143  -0.7833  -0.6457  -0.1938
 61E  C4    C   CR56  0  -0.134  -1.9624  -1.3713  -0.1818
 61E  C5    C   CR5   0   0.523  -2.2013  -2.8351  -0.1488
 61E  O1    O   O     0  -0.400  -1.3970  -3.7347  -0.1105
 61E  N1    N   NR15  0  -0.743  -3.5698  -2.9861  -0.1728
 61E  C6    C   CR5   0   0.551  -4.2468  -1.7778  -0.2273
 61E  O2    O   O     0  -0.395  -5.4445  -1.6568  -0.2809
 61E  C3    C   CR56  0  -0.131  -3.1964  -0.7363  -0.2160
 61E  C2    C   CR6   0   0.043  -3.3233   0.6505  -0.2640
 61E  C7    C   CR6   0   0.140  -4.6330   1.3358  -0.3218
 61E  C12   C   CR16  0  -0.308  -4.9990   2.0251  -1.4754
 61E  C11   C   CR16  0  -0.231  -6.2061   2.7030  -1.5562
 61E  C10   C   CR16  0  -0.272  -7.0688   2.7046  -0.4700
 61E  C9    C   CR16  0  -0.199  -6.7216   2.0342   0.6941
 61E  C8    C   CR6   0  -0.097  -5.5132   1.3594   0.7569
 61E  CL1   CL  CL    0  -0.129  -5.0889   0.5552   2.2311
 61E  H26   H   HCH3  0   0.232  10.9643   2.2504  -0.2718
 61E  H26A  H   HCH3  0   0.232   9.5113   3.0150  -0.9129
 61E  H26B  H   HCH3  0   0.190   9.8295   3.0466   0.8277
 61E  H25   H   HCH3  0   0.190   9.6504   0.7863   2.0681
 61E  H25A  H   HCH3  0   0.235   9.3007  -0.6407   1.0813
 61E  H25B  H   HCH3  0   0.234  10.8296   0.1986   0.8847
 61E  H24   H   HCH2  0   0.192   7.5419   1.8135   1.1749
 61E  H24A  H   HCH2  0   0.230   7.4651   2.1297  -0.5534
 61E  H23   H   HCH2  0   0.238   7.2394  -0.3444  -0.9698
 61E  H23A  H   HCH2  0   0.242   7.1330  -0.6034   0.7725
 61E  H22   H   HCH2  0   0.230   5.1733   0.9735   0.8669
 61E  H22A  H   HCH2  0   0.230   5.2526   1.1242  -0.8944
 61E  H18   H   HCR6  0   0.298   3.1170   1.4335  -0.2331
 61E  HO3   H   HOH1  0   0.470   4.4588  -2.8743  -0.1070
 61E  H17   H   HCR6  0   0.268   0.9398  -3.0619  -0.1184
 61E  H21   H   HCH3  0   0.260   0.9881   3.0084  -1.3133
 61E  H21A  H   HCH3  0   0.274  -0.2462   3.3309  -0.0899
 61E  H21B  H   HCH3  0   0.263   1.4037   2.9947   0.4108
 61E  H1    H   HCR6  0   0.278  -2.2287   2.4877  -0.3186
 61E  HN1   H   HNR5  0   0.425  -4.0313  -3.8849  -0.1714
 61E  H12   H   HCR6  0   0.263  -4.3247   2.0196  -2.3225
 61E  H11   H   HCR6  0   0.265  -6.4701   3.2276  -2.4646
 61E  H10   H   HCR6  0   0.269  -8.0124   3.2316  -0.5194
 61E  H9    H   HCR6  0   0.281  -7.3841   2.0406   1.5488

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
 61E  C26  N3    single    1.447  0.020  1.447
 61E  N3   C25   single    1.447  0.020  1.447
 61E  N3   C24   single    1.450  0.020  1.450
 61E  C24  C23   single    1.524  0.020  1.524
 61E  C23  C22   single    1.514  0.020  1.514
 61E  C22  O4    single    1.421  0.020  1.421
 61E  O4   C20   single    1.344  0.020  1.344
 61E  C20  C18   aromatic  1.383  0.020  1.383
 61E  C20  C19   aromatic  1.419  0.020  1.419
 61E  C18  C16   aromatic  1.393  0.020  1.393
 61E  C19  O3    single    1.352  0.020  1.352
 61E  C19  C17   aromatic  1.375  0.020  1.375
 61E  C17  C15   aromatic  1.400  0.020  1.400
 61E  C15  C16   aromatic  1.403  0.020  1.403
 61E  C15  C13   aromatic  1.434  0.020  1.434
 61E  C16  N2    aromatic  1.376  0.020  1.376
 61E  N2   C21   single    1.442  0.020  1.442
 61E  N2   C14   aromatic  1.362  0.020  1.362
 61E  C14  C1    aromatic  1.392  0.020  1.392
 61E  C14  C13   aromatic  1.426  0.020  1.426
 61E  C1   C2    aromatic  1.390  0.020  1.390
 61E  C13  C4    aromatic  1.384  0.020  1.384
 61E  C4   C5    single    1.484  0.020  1.484
 61E  C4   C3    aromatic  1.388  0.020  1.388
 61E  C5   O1    double    1.207  0.020  1.207
 61E  C5   N1    single    1.377  0.020  1.377
 61E  N1   C6    single    1.386  0.020  1.386
 61E  C6   O2    double    1.205  0.020  1.205
 61E  C6   C3    single    1.479  0.020  1.479
 61E  C3   C2    aromatic  1.393  0.020  1.393
 61E  C2   C7    single    1.479  0.020  1.479
 61E  C7   C12   aromatic  1.393  0.020  1.393
 61E  C7   C8    aromatic  1.392  0.020  1.392
 61E  C12  C11   aromatic  1.387  0.020  1.387
 61E  C11  C10   aromatic  1.387  0.020  1.387
 61E  C10  C9    aromatic  1.387  0.020  1.387
 61E  C9   C8    aromatic  1.385  0.020  1.385
 61E  C8   CL1   single    1.732  0.020  1.732
 61E  C26  H26   single    0.970  0.020  1.090
 61E  C26  H26A  single    0.970  0.020  1.090
 61E  C26  H26B  single    0.970  0.020  1.090
 61E  C25  H25   single    0.970  0.020  1.090
 61E  C25  H25A  single    0.970  0.020  1.090
 61E  C25  H25B  single    0.970  0.020  1.090
 61E  C24  H24   single    0.970  0.020  1.090
 61E  C24  H24A  single    0.970  0.020  1.090
 61E  C23  H23   single    0.970  0.020  1.090
 61E  C23  H23A  single    0.970  0.020  1.090
 61E  C22  H22   single    0.970  0.020  1.090
 61E  C22  H22A  single    0.970  0.020  1.090
 61E  C18  H18   single    0.930  0.020  1.080
 61E  O3   HO3   single    0.850  0.020  0.980
 61E  C17  H17   single    0.930  0.020  1.080
 61E  C21  H21   single    0.970  0.020  1.090
 61E  C21  H21A  single    0.970  0.020  1.090
 61E  C21  H21B  single    0.970  0.020  1.090
 61E  C1   H1    single    0.930  0.020  1.080
 61E  N1   HN1   single    0.860  0.020  1.020
 61E  C12  H12   single    0.930  0.020  1.080
 61E  C11  H11   single    0.930  0.020  1.080
 61E  C10  H10   single    0.930  0.020  1.080
 61E  C9   H9    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
 61E  H26B  C26  H26A  107.64  3.000
 61E  H26B  C26  H26   107.60  3.000
 61E  H26A  C26  H26   107.75  3.000
 61E  H26B  C26  N3    113.53  3.000
 61E  H26A  C26  N3    110.09  3.000
 61E  H26   C26  N3    110.04  3.000
 61E  C24   N3   C25   112.54  3.000
 61E  C24   N3   C26   110.93  3.000
 61E  C25   N3   C26   110.74  3.000
 61E  H25B  C25  H25A  107.20  3.000
 61E  H25B  C25  H25   107.74  3.000
 61E  H25A  C25  H25   107.72  3.000
 61E  H25B  C25  N3    109.76  3.000
 61E  H25A  C25  N3    111.11  3.000
 61E  H25   C25  N3    113.07  3.000
 61E  H24A  C24  H24   106.25  3.000
 61E  H24A  C24  C23   108.57  3.000
 61E  H24   C24  C23   109.31  3.000
 61E  H24A  C24  N3    107.55  3.000
 61E  H24   C24  N3    111.67  3.000
 61E  C23   C24  N3    113.20  3.000
 61E  H23A  C23  H23   107.71  3.000
 61E  H23A  C23  C22   109.03  3.000
 61E  H23   C23  C22   109.78  3.000
 61E  H23A  C23  C24   110.95  3.000
 61E  H23   C23  C24   109.08  3.000
 61E  C22   C23  C24   110.24  3.000
 61E  H22A  C22  H22   107.70  3.000
 61E  H22A  C22  O4    110.14  3.000
 61E  H22   C22  O4    109.50  3.000
 61E  H22A  C22  C23   110.26  3.000
 61E  H22   C22  C23   110.87  3.000
 61E  O4    C22  C23   108.36  3.000
 61E  C20   O4   C22   119.08  3.000
 61E  C19   C20  C18   121.18  3.000
 61E  C19   C20  O4    114.06  3.000
 61E  C18   C20  O4    124.77  3.000
 61E  H18   C18  C16   121.03  3.000
 61E  H18   C18  C20   121.57  3.000
 61E  C16   C18  C20   117.41  3.000
 61E  C17   C19  O3    119.25  3.000
 61E  C17   C19  C20   120.54  3.000
 61E  O3    C19  C20   120.21  3.000
 61E  HO3   O3   C19   110.05  3.000
 61E  H17   C17  C15   121.16  3.000
 61E  H17   C17  C19   119.66  3.000
 61E  C15   C17  C19   119.18  3.000
 61E  C13   C15  C16   105.98  3.000
 61E  C13   C15  C17   134.64  3.000
 61E  C16   C15  C17   119.38  3.000
 61E  N2    C16  C15   109.92  3.000
 61E  N2    C16  C18   127.77  3.000
 61E  C15   C16  C18   122.31  3.000
 61E  C14   N2   C21   126.91  3.000
 61E  C14   N2   C16   108.72  3.000
 61E  C21   N2   C16   124.28  3.000
 61E  H21B  C21  H21A  107.78  3.000
 61E  H21B  C21  H21   108.96  3.000
 61E  H21A  C21  H21   108.64  3.000
 61E  H21B  C21  N2    110.12  3.000
 61E  H21A  C21  N2    109.96  3.000
 61E  H21   C21  N2    111.29  3.000
 61E  C13   C14  C1    122.71  3.000
 61E  C13   C14  N2    108.85  3.000
 61E  C1    C14  N2    128.44  3.000
 61E  H1    C1   C2    119.31  3.000
 61E  H1    C1   C14   120.94  3.000
 61E  C2    C1   C14   119.75  3.000
 61E  C4    C13  C14   116.11  3.000
 61E  C4    C13  C15   137.38  3.000
 61E  C14   C13  C15   106.51  3.000
 61E  C3    C4   C5    107.98  3.000
 61E  C3    C4   C13   121.14  3.000
 61E  C5    C4   C13   130.88  3.000
 61E  N1    C5   O1    125.52  3.000
 61E  N1    C5   C4    105.54  3.000
 61E  O1    C5   C4    128.95  3.000
 61E  HN1   N1   C6    123.53  3.000
 61E  HN1   N1   C5    123.47  3.000
 61E  C6    N1   C5    112.99  3.000
 61E  C3    C6   O2    129.45  3.000
 61E  C3    C6   N1    105.46  3.000
 61E  O2    C6   N1    125.08  3.000
 61E  C2    C3   C6    129.48  3.000
 61E  C2    C3   C4    122.48  3.000
 61E  C6    C3   C4    108.02  3.000
 61E  C7    C2   C3    122.89  3.000
 61E  C7    C2   C1    119.28  3.000
 61E  C3    C2   C1    117.82  3.000
 61E  C8    C7   C12   117.85  3.000
 61E  C8    C7   C2    122.49  3.000
 61E  C12   C7   C2    119.62  3.000
 61E  H12   C12  C11   119.94  3.000
 61E  H12   C12  C7    118.81  3.000
 61E  C11   C12  C7    121.25  3.000
 61E  H11   C11  C10   120.35  3.000
 61E  H11   C11  C12   119.90  3.000
 61E  C10   C11  C12   119.76  3.000
 61E  H10   C10  C9    119.47  3.000
 61E  H10   C10  C11   120.48  3.000
 61E  C9    C10  C11   120.05  3.000
 61E  H9    C9   C8    120.09  3.000
 61E  H9    C9   C10   120.46  3.000
 61E  C8    C9   C10   119.45  3.000
 61E  CL1   C8   C9    118.58  3.000
 61E  CL1   C8   C7    119.78  3.000
 61E  C9    C8   C7    121.63  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
 61E  CONST_01  C15  C16  C18  C20     0.00   0.0  0
 61E  CONST_02  N2   C16  C18  C20   180.00   0.0  0
 61E  CONST_03  C15  C17  C19  C20     0.00   0.0  0
 61E  CONST_04  C17  C19  C20  C18     0.00   0.0  0
 61E  CONST_05  C17  C15  C16  C18     0.00   0.0  0
 61E  CONST_06  C13  C15  C16  C18   180.00   0.0  0
 61E  CONST_07  C14  N2   C16  C18   180.00   0.0  0
 61E  CONST_08  C16  C18  C20  C19     0.00   0.0  0
 61E  CONST_09  C16  C15  C17  C19     0.00   0.0  0
 61E  CONST_10  C13  C15  C17  C19   180.00   0.0  0
 61E  CONST_11  N2   C16  C15  C17   180.00   0.0  0
 61E  CONST_12  C14  C13  C15  C17   180.00   0.0  0
 61E  CONST_13  C4   C13  C15  C17     0.00   0.0  0
 61E  CONST_14  C14  N2   C16  C15     0.00   0.0  0
 61E  CONST_15  N2   C14  C13  C15     0.00   0.0  0
 61E  CONST_16  C1   C14  C13  C15   180.00   0.0  0
 61E  CONST_17  C3   C4   C13  C15   180.00   0.0  0
 61E  CONST_18  C14  C13  C15  C16     0.00   0.0  0
 61E  CONST_19  C4   C13  C15  C16   180.00   0.0  0
 61E  CONST_20  C1   C14  N2   C16   180.00   0.0  0
 61E  CONST_21  C13  C14  N2   C16     0.00   0.0  0
 61E  CONST_22  C13  C15  C16  N2      0.00   0.0  0
 61E  CONST_23  C2   C1   C14  N2    180.00   0.0  0
 61E  CONST_24  C4   C13  C14  N2    180.00   0.0  0
 61E  CONST_25  C3   C2   C1   C14     0.00   0.0  0
 61E  CONST_26  C7   C2   C1   C14   180.00   0.0  0
 61E  CONST_27  C3   C4   C13  C14     0.00   0.0  0
 61E  CONST_28  C4   C13  C14  C1      0.00   0.0  0
 61E  CONST_29  C4   C3   C2   C1      0.00   0.0  0
 61E  CONST_32  C2   C1   C14  C13     0.00   0.0  0
 61E  CONST_33  C2   C3   C4   C13     0.00   0.0  0
 61E  CONST_34  C7   C2   C3   C4    180.00   0.0  0
 61E  CONST_37  C11  C12  C7   C2    180.00   0.0  0
 61E  CONST_38  C9   C8   C7   C2    180.00   0.0  0
 61E  CONST_39  C10  C11  C12  C7      0.00   0.0  0
 61E  CONST_40  C10  C9   C8   C7      0.00   0.0  0
 61E  CONST_41  C9   C8   C7   C12     0.00   0.0  0
 61E  CONST_42  C9   C10  C11  C12     0.00   0.0  0
 61E  CONST_43  C8   C7   C12  C11     0.00   0.0  0
 61E  CONST_44  C8   C9   C10  C11     0.00   0.0  0
 61E  CONST_45  C7   C2   C3   C6      0.00   0.0  0
 61E  CONST_46  C6   N1   C5   C4      0.00   0.0  0
 61E  CONST_47  C16  C18  C20  O4    180.00   0.0  0
 61E  CONST_48  C17  C19  C20  O4    180.00   0.0  0
 61E  CONST_49  O3   C19  C20  C18   180.00   0.0  0
 61E  CONST_50  C21  N2   C16  C18     0.00   0.0  0
 61E  CONST_51  C15  C17  C19  O3    180.00   0.0  0
 61E  CONST_52  C21  N2   C16  C15   180.00   0.0  0
 61E  CONST_53  C1   C14  N2   C21     0.00   0.0  0
 61E  CONST_54  C13  C14  N2   C21   180.00   0.0  0
 61E  CONST_55  CL1  C8   C7   C2      0.00   0.0  0
 61E  CONST_56  CL1  C8   C7   C12   180.00   0.0  0
 61E  CONST_57  CL1  C8   C9   C10   180.00   0.0  0
 61E  CONST_58  C6   N1   C5   O1    180.00   0.0  0
 61E  CONST_59  H17  C17  C19  C20   180.00   0.0  0
 61E  CONST_60  H18  C18  C20  C19   180.00   0.0  0
 61E  CONST_61  H1   C1   C14  N2      0.00   0.0  0
 61E  CONST_62  H12  C12  C7   C2      0.00   0.0  0
 61E  CONST_63  H11  C11  C12  C7    180.00   0.0  0
 61E  CONST_64  H9   C9   C8   C7    180.00   0.0  0
 61E  CONST_65  H10  C10  C11  C12   180.00   0.0  0
 61E  CONST_66  HN1  N1   C5   C4    180.00   0.0  0
 61E  Var_01    C18  C20  O4   C22     7.32  30.0  2
 61E  Var_02    H21  C21  N2   C16    72.84  30.0  2
 61E  Var_03    H22  C22  O4   C20    56.62  30.0  1
 61E  Var_04    C23  C24  N3   C26   166.83  30.0  3
 61E  Var_05    C22  C23  C24  N3   -171.03  30.0  3
 61E  Var_06    O4   C22  C23  C24  -177.05  30.0  3
 61E  Var_07    H25  C25  N3   C26    64.13  30.0  3
 61E  Var_08    H26  C26  N3   C25    57.95  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
 61E  plan-1  C2   0.020
 61E  plan-1  C7   0.020
 61E  plan-1  C12  0.020
 61E  plan-1  C11  0.020
 61E  plan-1  C10  0.020
 61E  plan-1  C9   0.020
 61E  plan-1  C8   0.020
 61E  plan-1  CL1  0.020
 61E  plan-1  H12  0.020
 61E  plan-1  H11  0.020
 61E  plan-1  H10  0.020
 61E  plan-1  H9   0.020
 61E  plan-2  O4   0.020
 61E  plan-2  C20  0.020
 61E  plan-2  C18  0.020
 61E  plan-2  C19  0.020
 61E  plan-2  O3   0.020
 61E  plan-2  C17  0.020
 61E  plan-2  C15  0.020
 61E  plan-2  C16  0.020
 61E  plan-2  N2   0.020
 61E  plan-2  C21  0.020
 61E  plan-2  C14  0.020
 61E  plan-2  C1   0.020
 61E  plan-2  C13  0.020
 61E  plan-2  C4   0.020
 61E  plan-2  C5   0.020
 61E  plan-2  O1   0.020
 61E  plan-2  N1   0.020
 61E  plan-2  C6   0.020
 61E  plan-2  O2   0.020
 61E  plan-2  C3   0.020
 61E  plan-2  C2   0.020
 61E  plan-2  C7   0.020
 61E  plan-2  H18  0.020
 61E  plan-2  H17  0.020
 61E  plan-2  H1   0.020
 61E  plan-2  HN1  0.020

