# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:02:09 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45
#
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
 FWH  FWH  9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole  ligand  47  27  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FWH
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
 FWH  C10  C  CR16  0  -0.431   1.1058  -0.2838   1.2445
 FWH  C13  C  CR16  0  -0.306   1.2468   1.4905  -0.9464
 FWH  C11  C  CR6   0   0.063  -0.0145   0.4512   0.8695
 FWH  C14  C  CR56  0   0.345   2.3589   0.7494  -0.5569
 FWH  C16  C  C     0   0.074  -1.2869   0.3344   1.6123
 FWH  C19  C  CR56  0   0.061   3.5964  -0.7352   0.6556
 FWH  C20  C  CR16  0  -0.271   5.4798  -2.0314   1.3552
 FWH  C18  C  CR56  0   0.353   4.3816  -0.1761  -0.3728
 FWH  C3   C  CR16  0  -0.296  -4.5134  -0.9164  -1.9618
 FWH  N2   N  NR5   0  -0.625   3.6169   0.7042  -1.1005
 FWH  C5   C  CR66  0   0.052  -2.9056  -0.3432  -0.2189
 FWH  C1   C  CR16  0  -0.251  -2.5555  -2.2779  -1.6243
 FWH  N1   N  N     0  -0.462  -4.9196   0.9759  -0.5867
 FWH  C4   C  CR66  0   0.191  -4.1136  -0.0687  -0.9048
 FWH  C2   C  CR16  0  -0.262  -3.7501  -1.9968  -2.3148
 FWH  C12  C  CR16  0  -0.312   0.0762   1.3227  -0.2310
 FWH  C15  C  CR56  0   0.091   2.2924  -0.1363   0.5390
 FWH  C21  C  CR16  0  -0.373   4.1535  -1.6710   1.5228
 FWH  C22  C  CR16  0  -0.325   5.7177  -0.5290  -0.5418
 FWH  C23  C  CR16  0  -0.269   6.2488  -1.4624   0.3329
 FWH  C24  C  C2    0  -0.572  -1.3437   0.0859   2.9229
 FWH  C25  C  CH3   0  -0.537   4.0932   1.5069  -2.1975
 FWH  C6   C  CR16  0  -0.336  -2.1425  -1.4691  -0.5986
 FWH  C7   C  CR6   0   0.231  -4.5787   1.7571   0.4028
 FWH  C8   C  CR16  0  -0.380  -3.3874   1.5609   1.1484
 FWH  C9   C  CR6   0   0.150  -2.5435   0.5295   0.8481
 FWH  H6   H  HCR6  0   0.248   1.0465  -0.9852   2.0686
 FWH  H8   H  HCR6  0   0.268   1.2819   2.1803  -1.7789
 FWH  H12  H  HCR6  0   0.252   5.9303  -2.7570   2.0195
 FWH  H3   H  HCR6  0   0.259  -5.4394  -0.6926  -2.4762
 FWH  H1   H  HCR6  0   0.261  -1.9636  -3.1386  -1.9065
 FWH  H2   H  HCR6  0   0.261  -4.0673  -2.6426  -3.1233
 FWH  H7   H  HCR6  0   0.251  -0.7940   1.8953  -0.5276
 FWH  H11  H  HCH3  0   0.255  -5.8880   2.7751   1.7584
 FWH  H10  H  HCH3  0   0.252  -4.9302   3.8437   0.7512
 FWH  H9   H  HCH3  0   0.251  -6.3054   2.9743   0.0513
 FWH  H13  H  HCR6  0   0.248   3.5598  -2.1094   2.3153
 FWH  H14  H  HCR6  0   0.266   6.3282  -0.0931  -1.3220
 FWH  H15  H  HCR6  0   0.256   7.2846  -1.7561   0.2226
 FWH  H16  H  H     0   0.250  -0.4487  -0.0200   3.5220
 FWH  H17  H  H     0   0.254  -2.2897  -0.0277   3.4350
 FWH  H19  H  HCH3  0   0.252   4.5839   2.4177  -1.8506
 FWH  H18  H  HCH3  0   0.260   4.7993   0.9362  -2.7975
 FWH  H20  H  HCH3  0   0.264   3.2619   1.7832  -2.8418
 FWH  H4   H  HCR6  0   0.261  -1.2258  -1.7010  -0.0729
 FWH  H5   H  HCR6  0   0.262  -3.1446   2.2525   1.9456
 FWH  C17  C  CH3   0  -0.736  -5.4787   2.9005   0.7541

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
 FWH  C24  C16  double    1.335  0.020  1.335
 FWH  C1   C6   aromatic  1.370  0.020  1.370
 FWH  C1   C2   aromatic  1.408  0.020  1.408
 FWH  C6   C5   aromatic  1.412  0.020  1.412
 FWH  C2   C3   aromatic  1.369  0.020  1.369
 FWH  C16  C9   single    1.484  0.020  1.484
 FWH  C16  C11  single    1.478  0.020  1.478
 FWH  C5   C9   aromatic  1.425  0.020  1.425
 FWH  C5   C4   aromatic  1.416  0.020  1.416
 FWH  C9   C8   aromatic  1.366  0.020  1.366
 FWH  C3   C4   aromatic  1.413  0.020  1.413
 FWH  C4   N1   aromatic  1.357  0.020  1.357
 FWH  C10  C11  aromatic  1.391  0.020  1.391
 FWH  C10  C15  aromatic  1.388  0.020  1.388
 FWH  C11  C12  aromatic  1.407  0.020  1.407
 FWH  C8   C7   aromatic  1.419  0.020  1.419
 FWH  C21  C20  aromatic  1.384  0.020  1.384
 FWH  C21  C19  aromatic  1.392  0.020  1.392
 FWH  N1   C7   aromatic  1.306  0.020  1.306
 FWH  C15  C19  aromatic  1.440  0.020  1.440
 FWH  C15  C14  aromatic  1.411  0.020  1.411
 FWH  C12  C13  aromatic  1.382  0.020  1.382
 FWH  C7   C17  single    1.497  0.020  1.497
 FWH  C20  C23  aromatic  1.400  0.020  1.400
 FWH  C19  C18  aromatic  1.410  0.020  1.410
 FWH  C14  C13  aromatic  1.392  0.020  1.392
 FWH  C14  N2   aromatic  1.371  0.020  1.371
 FWH  C23  C22  aromatic  1.385  0.020  1.385
 FWH  C18  N2   aromatic  1.375  0.020  1.375
 FWH  C18  C22  aromatic  1.392  0.020  1.392
 FWH  N2   C25  single    1.440  0.020  1.440
 FWH  C10  H6   single    0.930  0.020  1.080
 FWH  C13  H8   single    0.930  0.020  1.080
 FWH  C20  H12  single    0.930  0.020  1.080
 FWH  C3   H3   single    0.930  0.020  1.080
 FWH  C1   H1   single    0.930  0.020  1.080
 FWH  C2   H2   single    0.930  0.020  1.080
 FWH  C12  H7   single    0.930  0.020  1.080
 FWH  C17  H11  single    0.970  0.020  1.090
 FWH  C17  H10  single    0.970  0.020  1.090
 FWH  C17  H9   single    0.970  0.020  1.090
 FWH  C21  H13  single    0.930  0.020  1.080
 FWH  C22  H14  single    0.930  0.020  1.080
 FWH  C23  H15  single    0.930  0.020  1.080
 FWH  C24  H16  single    0.930  0.020  1.080
 FWH  C24  H17  single    0.930  0.020  1.080
 FWH  C25  H19  single    0.970  0.020  1.090
 FWH  C25  H18  single    0.970  0.020  1.090
 FWH  C25  H20  single    0.970  0.020  1.090
 FWH  C6   H4   single    0.930  0.020  1.080
 FWH  C8   H5   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
 FWH  H6   C10  C15  120.13  3.000
 FWH  H6   C10  C11  120.18  3.000
 FWH  C15  C10  C11  119.67  3.000
 FWH  H8   C13  C12  120.21  3.000
 FWH  H8   C13  C14  121.93  3.000
 FWH  C12  C13  C14  117.85  3.000
 FWH  C12  C11  C16  119.85  3.000
 FWH  C12  C11  C10  119.09  3.000
 FWH  C16  C11  C10  121.06  3.000
 FWH  C15  C14  N2   109.30  3.000
 FWH  N2   C14  C13  129.76  3.000
 FWH  C15  C14  C13  120.93  3.000
 FWH  C9   C16  C24  119.61  3.000
 FWH  C9   C16  C11  117.38  3.000
 FWH  C24  C16  C11  123.00  3.000
 FWH  C21  C19  C15  133.84  3.000
 FWH  C15  C19  C18  106.29  3.000
 FWH  C21  C19  C18  119.88  3.000
 FWH  H12  C20  C23  119.48  3.000
 FWH  H12  C20  C21  119.94  3.000
 FWH  C23  C20  C21  120.58  3.000
 FWH  C22  C18  N2   129.19  3.000
 FWH  C22  C18  C19  121.51  3.000
 FWH  N2   C18  C19  109.29  3.000
 FWH  H3   C3   C2   121.16  3.000
 FWH  H3   C3   C4   118.26  3.000
 FWH  C2   C3   C4   120.57  3.000
 FWH  C25  N2   C18  125.18  3.000
 FWH  C25  N2   C14  125.94  3.000
 FWH  C18  N2   C14  108.76  3.000
 FWH  C9   C5   C6   123.52  3.000
 FWH  C9   C5   C4   117.43  3.000
 FWH  C6   C5   C4   119.04  3.000
 FWH  H1   C1   C6   120.00  3.000
 FWH  H1   C1   C2   119.67  3.000
 FWH  C6   C1   C2   120.34  3.000
 FWH  C7   N1   C4   118.88  3.000
 FWH  N1   C4   C5   122.84  3.000
 FWH  N1   C4   C3   117.98  3.000
 FWH  C5   C4   C3   119.18  3.000
 FWH  H2   C2   C1   119.73  3.000
 FWH  H2   C2   C3   120.01  3.000
 FWH  C1   C2   C3   120.27  3.000
 FWH  H7   C12  C11  119.34  3.000
 FWH  H7   C12  C13  118.32  3.000
 FWH  C11  C12  C13  122.33  3.000
 FWH  C19  C15  C14  106.35  3.000
 FWH  C14  C15  C10  120.12  3.000
 FWH  C19  C15  C10  133.53  3.000
 FWH  H13  C21  C20  120.55  3.000
 FWH  H13  C21  C19  120.57  3.000
 FWH  C20  C21  C19  118.88  3.000
 FWH  H14  C22  C23  120.69  3.000
 FWH  H14  C22  C18  121.79  3.000
 FWH  C23  C22  C18  117.52  3.000
 FWH  H15  C23  C22  119.04  3.000
 FWH  H15  C23  C20  119.33  3.000
 FWH  C22  C23  C20  121.63  3.000
 FWH  H17  C24  H16  116.81  3.000
 FWH  H17  C24  C16  121.42  3.000
 FWH  H16  C24  C16  121.76  3.000
 FWH  H20  C25  H18  107.62  3.000
 FWH  H20  C25  H19  108.66  3.000
 FWH  H18  C25  H19  108.74  3.000
 FWH  H20  C25  N2   109.88  3.000
 FWH  H18  C25  N2   110.01  3.000
 FWH  H19  C25  N2   111.82  3.000
 FWH  H4   C6   C1   119.52  3.000
 FWH  H4   C6   C5   119.87  3.000
 FWH  C1   C6   C5   120.60  3.000
 FWH  C8   C7   C17  119.14  3.000
 FWH  C17  C7   N1   118.54  3.000
 FWH  C8   C7   N1   122.32  3.000
 FWH  H5   C8   C9   120.36  3.000
 FWH  H5   C8   C7   119.13  3.000
 FWH  C9   C8   C7   120.49  3.000
 FWH  C8   C9   C5   118.03  3.000
 FWH  C8   C9   C16  120.61  3.000
 FWH  C5   C9   C16  121.35  3.000
 FWH  H9   C17  H10  108.77  3.000
 FWH  H9   C17  H11  108.50  3.000
 FWH  H10  C17  H11  106.87  3.000
 FWH  H9   C17  C7   110.93  3.000
 FWH  H10  C17  C7   110.94  3.000
 FWH  H11  C17  C7   110.70  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
 FWH  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 FWH  CONST_02  C21  C19  C15  C10     0.00   0.0  0
 FWH  CONST_03  C18  C19  C15  C10   180.00   0.0  0
 FWH  CONST_04  C13  C14  C15  C10     0.00   0.0  0
 FWH  CONST_05  N2   C14  C15  C10   180.00   0.0  0
 FWH  CONST_06  C19  C15  C14  C13   180.00   0.0  0
 FWH  CONST_07  C18  N2   C14  C13   180.00   0.0  0
 FWH  CONST_08  C19  C15  C10  C11   180.00   0.0  0
 FWH  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 FWH  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 FWH  CONST_11  C21  C19  C15  C14   180.00   0.0  0
 FWH  CONST_12  C18  C19  C15  C14     0.00   0.0  0
 FWH  CONST_13  C19  C18  N2   C14     0.00   0.0  0
 FWH  CONST_14  C22  C18  N2   C14   180.00   0.0  0
 FWH  CONST_15  C23  C20  C21  C19     0.00   0.0  0
 FWH  CONST_16  N2   C14  C15  C19     0.00   0.0  0
 FWH  CONST_17  C23  C22  C18  C19     0.00   0.0  0
 FWH  CONST_18  C15  C19  C21  C20   180.00   0.0  0
 FWH  CONST_19  C18  C19  C21  C20     0.00   0.0  0
 FWH  CONST_20  C18  C22  C23  C20     0.00   0.0  0
 FWH  CONST_21  C15  C14  N2   C18     0.00   0.0  0
 FWH  CONST_22  C6   C1   C2   C3      0.00   0.0  0
 FWH  CONST_23  C6   C5   C4   C3      0.00   0.0  0
 FWH  CONST_24  C9   C5   C4   C3    180.00   0.0  0
 FWH  CONST_25  C7   N1   C4   C3    180.00   0.0  0
 FWH  CONST_26  C12  C13  C14  N2    180.00   0.0  0
 FWH  CONST_27  C21  C19  C18  N2    180.00   0.0  0
 FWH  CONST_28  C15  C19  C18  N2      0.00   0.0  0
 FWH  CONST_29  C23  C22  C18  N2    180.00   0.0  0
 FWH  CONST_30  C2   C1   C6   C5      0.00   0.0  0
 FWH  CONST_31  C7   C8   C9   C5      0.00   0.0  0
 FWH  CONST_32  C2   C3   C4   C5      0.00   0.0  0
 FWH  CONST_33  C7   N1   C4   C5      0.00   0.0  0
 FWH  CONST_34  C9   C5   C6   C1    180.00   0.0  0
 FWH  CONST_35  C4   C5   C6   C1      0.00   0.0  0
 FWH  CONST_36  C4   C3   C2   C1      0.00   0.0  0
 FWH  CONST_37  C6   C5   C4   N1    180.00   0.0  0
 FWH  CONST_38  C9   C5   C4   N1      0.00   0.0  0
 FWH  CONST_39  C2   C3   C4   N1    180.00   0.0  0
 FWH  CONST_40  C9   C8   C7   N1      0.00   0.0  0
 FWH  CONST_41  C8   C9   C5   C4      0.00   0.0  0
 FWH  CONST_42  C8   C7   N1   C4      0.00   0.0  0
 FWH  CONST_43  C15  C10  C11  C12     0.00   0.0  0
 FWH  CONST_44  C15  C14  C13  C12     0.00   0.0  0
 FWH  CONST_45  C22  C18  C19  C15   180.00   0.0  0
 FWH  CONST_46  C22  C23  C20  C21     0.00   0.0  0
 FWH  CONST_47  C22  C18  C19  C21     0.00   0.0  0
 FWH  CONST_48  C8   C9   C5   C6    180.00   0.0  0
 FWH  CONST_49  C16  C11  C12  C13   180.00   0.0  0
 FWH  CONST_50  C25  N2   C14  C13     0.00   0.0  0
 FWH  CONST_51  C6   C5   C9   C16     0.00   0.0  0
 FWH  CONST_52  C4   C5   C9   C16   180.00   0.0  0
 FWH  CONST_53  C7   C8   C9   C16   180.00   0.0  0
 FWH  CONST_54  C15  C10  C11  C16   180.00   0.0  0
 FWH  CONST_55  C25  N2   C18  C19   180.00   0.0  0
 FWH  CONST_56  C17  C7   N1   C4    180.00   0.0  0
 FWH  CONST_57  C25  N2   C14  C15   180.00   0.0  0
 FWH  CONST_58  C9   C8   C7   C17   180.00   0.0  0
 FWH  CONST_59  C25  N2   C18  C22     0.00   0.0  0
 FWH  CONST_60  H7   C12  C11  C10   180.00   0.0  0
 FWH  CONST_61  H8   C13  C12  C11   180.00   0.0  0
 FWH  CONST_62  H6   C10  C15  C14   180.00   0.0  0
 FWH  CONST_63  H12  C20  C21  C19   180.00   0.0  0
 FWH  CONST_64  H14  C22  C18  C19   180.00   0.0  0
 FWH  CONST_65  H13  C21  C19  C18   180.00   0.0  0
 FWH  CONST_66  H15  C23  C22  C18   180.00   0.0  0
 FWH  CONST_67  H1   C1   C2   C3    180.00   0.0  0
 FWH  CONST_68  H5   C8   C9   C5    180.00   0.0  0
 FWH  CONST_69  H3   C3   C4   C5    180.00   0.0  0
 FWH  CONST_70  H4   C6   C5   C4    180.00   0.0  0
 FWH  CONST_71  H2   C2   C3   C4    180.00   0.0  0
 FWH  Var_01    C9   C16  C11  C10  -149.14  30.0  2
 FWH  Var_02    C5   C9   C16  C11    62.65  30.0  2
 FWH  Var_03    H19  C25  N2   C14    93.11  30.0  2
 FWH  Var_04    H11  C17  C7   N1    116.10  30.0  2
 FWH  Var_05    H16  C24  C16  C11     1.56   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
 FWH  plan-1  C16  0.020
 FWH  plan-1  C3   0.020
 FWH  plan-1  C5   0.020
 FWH  plan-1  C1   0.020
 FWH  plan-1  N1   0.020
 FWH  plan-1  C4   0.020
 FWH  plan-1  C2   0.020
 FWH  plan-1  C6   0.020
 FWH  plan-1  C7   0.020
 FWH  plan-1  C8   0.020
 FWH  plan-1  C9   0.020
 FWH  plan-1  H3   0.020
 FWH  plan-1  H1   0.020
 FWH  plan-1  H2   0.020
 FWH  plan-1  H4   0.020
 FWH  plan-1  H5   0.020
 FWH  plan-1  C17  0.020
 FWH  plan-2  C10  0.020
 FWH  plan-2  C13  0.020
 FWH  plan-2  C11  0.020
 FWH  plan-2  C14  0.020
 FWH  plan-2  C16  0.020
 FWH  plan-2  C19  0.020
 FWH  plan-2  C20  0.020
 FWH  plan-2  C18  0.020
 FWH  plan-2  N2   0.020
 FWH  plan-2  C12  0.020
 FWH  plan-2  C15  0.020
 FWH  plan-2  C21  0.020
 FWH  plan-2  C22  0.020
 FWH  plan-2  C23  0.020
 FWH  plan-2  C25  0.020
 FWH  plan-2  H6   0.020
 FWH  plan-2  H8   0.020
 FWH  plan-2  H12  0.020
 FWH  plan-2  H7   0.020
 FWH  plan-2  H13  0.020
 FWH  plan-2  H14  0.020
 FWH  plan-2  H15  0.020
 FWH  plan-3  C11  0.020
 FWH  plan-3  C16  0.020
 FWH  plan-3  C24  0.020
 FWH  plan-3  C9   0.020
 FWH  plan-3  H16  0.020
 FWH  plan-3  H17  0.020

