# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:29:04 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)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
 4US  4US  4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide  ligand  55  32  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4US
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
 4US  C13  C   CR16  0  -0.378   0.0394   1.2655  -0.0036
 4US  C18  C   C     0  -0.280  -6.6196   0.4990  -0.1256
 4US  C17  C   C     0  -0.267  -5.1037  -0.3854  -1.7392
 4US  C16  C   C     0  -0.325  -4.2717  -1.0274  -0.6395
 4US  C15  C   CR6   0   0.088   3.2658   1.5379  -0.8227
 4US  C19  C   C     0  -0.324  -5.8128  -0.1398   0.9916
 4US  C20  C   CH3   0  -0.516  -7.3082   0.2670  -2.4087
 4US  C21  C   CR16  0  -0.300   3.3824   1.9057  -2.1613
 4US  C22  C   CR16  0  -0.231   3.4539   3.2389  -2.5360
 4US  C23  C   CR16  0  -0.270   3.4140   4.2309  -1.5668
 4US  C24  C   CR16  0  -0.195   3.3074   3.8898  -0.2266
 4US  C11  C   CR6   0  -0.096  -2.0532   0.2930   0.7390
 4US  C12  C   CR16  0  -0.280  -1.3021   1.3936   0.3004
 4US  C1   C   CR56  0   0.347   1.9616  -1.8497   0.3089
 4US  C2   C   CR56  0   0.115   1.9953  -0.4767  -0.0319
 4US  C3   C   CR6   0  -0.003   3.1881   0.1072  -0.4548
 4US  C4   C   CR16  0  -0.301   4.3172  -0.6952  -0.5448
 4US  C5   C   CR16  0  -0.312   4.2679  -2.0473  -0.2176
 4US  C6   C   CR6   0  -0.096   3.0974  -2.6657   0.2081
 4US  C7   C   C     0   0.519   3.0077  -4.1065   0.5667
 4US  O1   O   O     0  -0.495   2.0203  -4.5483   1.1494
 4US  N1   N   NH2   0  -0.820   4.0411  -4.8897   0.2305
 4US  N2   N   NR15  0  -0.782   0.6940  -2.1703   0.6927
 4US  C8   C   CR56  0   0.354  -0.1096  -1.0658   0.6110
 4US  C9   C   CR56  0   0.033   0.6576   0.0256   0.1584
 4US  C10  C   CR16  0  -0.315  -1.4631  -0.9510   0.9013
 4US  C14  C   C     0   0.512  -3.4775   0.5212   1.1383
 4US  O2   O   O     0  -0.487  -3.7313   1.3920   1.9611
 4US  N3   N   NR6   0  -0.448  -4.4207  -0.2786   0.5979
 4US  N4   N   NR6   0  -0.415  -6.4932  -0.2746  -1.3451
 4US  C25  C   CR6   0  -0.117   3.2365   2.5523   0.1312
 4US  CL1  CL  CL    0  -0.118   3.1078   2.1461   1.8105
 4US  H8   H   HCR6  0   0.251   0.5875   2.1259  -0.3620
 4US  H14  H   H     0   0.244  -7.6707   0.5340   0.1697
 4US  H13  H   H     0   0.199  -6.2845   1.5424  -0.2634
 4US  H12  H   H     0   0.195  -4.6656   0.5991  -1.9834
 4US  H11  H   H     0   0.246  -5.0332  -1.0037  -2.6372
 4US  H10  H   H     0   0.247  -4.6019  -2.0565  -0.4733
 4US  H9   H   H     0   0.275  -3.2314  -1.0595  -0.9495
 4US  H16  H   H     0   0.266  -5.8822   0.4536   1.8989
 4US  H15  H   H     0   0.249  -6.2086  -1.1367   1.2052
 4US  H18  H   HCH3  0   0.234  -7.2539  -0.3769  -3.2879
 4US  H17  H   HCH3  0   0.234  -8.3514   0.3106  -2.0922
 4US  H19  H   HCH3  0   0.194  -7.0074   1.2813  -2.7143
 4US  H20  H   HCR6  0   0.264   3.4055   1.1294  -2.9151
 4US  H21  H   HCR6  0   0.266   3.5393   3.4999  -3.5822
 4US  H22  H   HCR6  0   0.270   3.4690   5.2743  -1.8470
 4US  H23  H   HCR6  0   0.283   3.2823   4.6568   0.5352
 4US  H7   H   HCR6  0   0.258  -1.7828   2.3565   0.1875
 4US  H1   H   HCR6  0   0.258   5.2563  -0.2628  -0.8629
 4US  H2   H   HCR6  0   0.256   5.1904  -2.6088  -0.2868
 4US  H3   H   HNH2  0   0.415   4.8058  -4.5829  -0.3438
 4US  H4   H   HNH2  0   0.408   4.0051  -5.8721   0.4479
 4US  H5   H   HNR5  0   0.414   0.4186  -3.0869   1.0055
 4US  H6   H   HCR6  0   0.275  -2.0305  -1.8054   1.2499

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
 4US  C4   C5   aromatic  1.392  0.020  1.392
 4US  C4   C3   aromatic  1.388  0.020  1.388
 4US  C5   C6   aromatic  1.391  0.020  1.391
 4US  C22  C21  aromatic  1.387  0.020  1.387
 4US  C22  C23  aromatic  1.387  0.020  1.387
 4US  N1   C7   single    1.340  0.020  1.340
 4US  C21  C15  aromatic  1.393  0.020  1.393
 4US  C23  C24  aromatic  1.387  0.020  1.387
 4US  C15  C3   single    1.479  0.020  1.479
 4US  C15  C25  aromatic  1.393  0.020  1.393
 4US  C3   C2   aromatic  1.394  0.020  1.394
 4US  C6   C7   single    1.487  0.020  1.487
 4US  C6   C1   aromatic  1.402  0.020  1.402
 4US  C7   O1   double    1.229  0.020  1.229
 4US  C24  C25  aromatic  1.386  0.020  1.386
 4US  C25  CL1  single    1.733  0.020  1.733
 4US  C2   C1   aromatic  1.415  0.020  1.415
 4US  C2   C9   aromatic  1.441  0.020  1.441
 4US  C1   N2   aromatic  1.363  0.020  1.363
 4US  N2   C8   aromatic  1.368  0.020  1.368
 4US  C9   C13  aromatic  1.395  0.020  1.395
 4US  C9   C8   aromatic  1.409  0.020  1.409
 4US  C13  C12  aromatic  1.382  0.020  1.382
 4US  C8   C10  aromatic  1.389  0.020  1.389
 4US  C12  C11  aromatic  1.403  0.020  1.403
 4US  C10  C11  aromatic  1.386  0.020  1.386
 4US  C11  C14  single    1.497  0.020  1.497
 4US  C14  O2   double    1.225  0.020  1.225
 4US  C14  N3   single    1.350  0.020  1.350
 4US  C16  N3   single    1.454  0.020  1.454
 4US  C16  C17  single    1.521  0.020  1.521
 4US  N3   C19  single    1.453  0.020  1.453
 4US  C17  N4   single    1.449  0.020  1.449
 4US  N4   C20  single    1.445  0.020  1.445
 4US  N4   C18  single    1.450  0.020  1.450
 4US  C19  C18  single    1.519  0.020  1.519
 4US  C13  H8   single    0.930  0.020  1.080
 4US  C18  H14  single    0.970  0.020  1.090
 4US  C18  H13  single    0.970  0.020  1.090
 4US  C17  H12  single    0.970  0.020  1.090
 4US  C17  H11  single    0.970  0.020  1.090
 4US  C16  H10  single    0.970  0.020  1.090
 4US  C16  H9   single    0.970  0.020  1.090
 4US  C19  H16  single    0.970  0.020  1.090
 4US  C19  H15  single    0.970  0.020  1.090
 4US  C20  H18  single    0.970  0.020  1.090
 4US  C20  H17  single    0.970  0.020  1.090
 4US  C20  H19  single    0.970  0.020  1.090
 4US  C21  H20  single    0.930  0.020  1.080
 4US  C22  H21  single    0.930  0.020  1.080
 4US  C23  H22  single    0.930  0.020  1.080
 4US  C24  H23  single    0.930  0.020  1.080
 4US  C12  H7   single    0.930  0.020  1.080
 4US  C4   H1   single    0.930  0.020  1.080
 4US  C5   H2   single    0.930  0.020  1.080
 4US  N1   H3   single    0.860  0.020  1.020
 4US  N1   H4   single    0.860  0.020  1.020
 4US  N2   H5   single    0.860  0.020  1.020
 4US  C10  H6   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
 4US  H8   C13  C9   121.41  3.000
 4US  H8   C13  C12  119.43  3.000
 4US  C9   C13  C12  119.16  3.000
 4US  H13  C18  H14  107.18  3.000
 4US  H13  C18  N4   111.88  3.000
 4US  H14  C18  N4   109.17  3.000
 4US  H13  C18  C19  109.14  3.000
 4US  H14  C18  C19  109.01  3.000
 4US  N4   C18  C19  110.37  3.000
 4US  H11  C17  H12  107.28  3.000
 4US  H11  C17  N4   109.19  3.000
 4US  H12  C17  N4   111.86  3.000
 4US  H11  C17  C16  108.67  3.000
 4US  H12  C17  C16  108.60  3.000
 4US  N4   C17  C16  111.12  3.000
 4US  H9   C16  H10  107.75  3.000
 4US  H9   C16  N3   110.88  3.000
 4US  H10  C16  N3   108.93  3.000
 4US  H9   C16  C17  109.27  3.000
 4US  H10  C16  C17  110.00  3.000
 4US  N3   C16  C17  109.99  3.000
 4US  C25  C15  C3   122.21  3.000
 4US  C25  C15  C21  117.87  3.000
 4US  C3   C15  C21  119.92  3.000
 4US  H15  C19  H16  108.16  3.000
 4US  H15  C19  N3   108.21  3.000
 4US  H16  C19  N3   109.85  3.000
 4US  H15  C19  C18  109.56  3.000
 4US  H16  C19  C18  110.53  3.000
 4US  N3   C19  C18  110.47  3.000
 4US  H19  C20  H17  107.76  3.000
 4US  H19  C20  H18  107.84  3.000
 4US  H17  C20  H18  107.75  3.000
 4US  H19  C20  N4   113.29  3.000
 4US  H17  C20  N4   109.92  3.000
 4US  H18  C20  N4   110.11  3.000
 4US  H20  C21  C22  120.02  3.000
 4US  H20  C21  C15  118.79  3.000
 4US  C22  C21  C15  121.19  3.000
 4US  H21  C22  C23  120.36  3.000
 4US  H21  C22  C21  119.83  3.000
 4US  C23  C22  C21  119.81  3.000
 4US  H22  C23  C24  119.44  3.000
 4US  H22  C23  C22  120.48  3.000
 4US  C24  C23  C22  120.09  3.000
 4US  H23  C24  C25  120.09  3.000
 4US  H23  C24  C23  120.53  3.000
 4US  C25  C24  C23  119.38  3.000
 4US  C14  C11  C10  120.71  3.000
 4US  C14  C11  C12  118.25  3.000
 4US  C10  C11  C12  120.84  3.000
 4US  H7   C12  C11  119.53  3.000
 4US  H7   C12  C13  119.40  3.000
 4US  C11  C12  C13  121.06  3.000
 4US  N2   C1   C6   129.55  3.000
 4US  N2   C1   C2   108.56  3.000
 4US  C6   C1   C2   121.88  3.000
 4US  C9   C2   C3   133.50  3.000
 4US  C9   C2   C1   106.51  3.000
 4US  C3   C2   C1   119.99  3.000
 4US  C4   C3   C2   118.28  3.000
 4US  C2   C3   C15  121.70  3.000
 4US  C4   C3   C15  120.01  3.000
 4US  H1   C4   C5   119.22  3.000
 4US  H1   C4   C3   119.62  3.000
 4US  C5   C4   C3   121.16  3.000
 4US  H2   C5   C6   120.42  3.000
 4US  H2   C5   C4   117.31  3.000
 4US  C6   C5   C4   122.26  3.000
 4US  C7   C6   C5   123.74  3.000
 4US  C7   C6   C1   119.84  3.000
 4US  C5   C6   C1   116.42  3.000
 4US  N1   C7   O1   121.92  3.000
 4US  O1   C7   C6   120.74  3.000
 4US  N1   C7   C6   117.34  3.000
 4US  H4   N1   H3   116.66  3.000
 4US  H4   N1   C7   119.25  3.000
 4US  H3   N1   C7   123.53  3.000
 4US  H5   N2   C8   126.35  3.000
 4US  H5   N2   C1   123.79  3.000
 4US  C8   N2   C1   109.85  3.000
 4US  C10  C8   C9   122.26  3.000
 4US  C10  C8   N2   128.79  3.000
 4US  C9   C8   N2   108.95  3.000
 4US  C8   C9   C2   106.13  3.000
 4US  C8   C9   C13  118.99  3.000
 4US  C2   C9   C13  134.88  3.000
 4US  H6   C10  C8   120.83  3.000
 4US  H6   C10  C11  121.50  3.000
 4US  C8   C10  C11  117.67  3.000
 4US  N3   C14  O2   123.06  3.000
 4US  N3   C14  C11  117.90  3.000
 4US  O2   C14  C11  119.00  3.000
 4US  C14  N3   C19  120.29  3.000
 4US  C19  N3   C16  112.20  3.000
 4US  C14  N3   C16  125.05  3.000
 4US  C20  N4   C17  111.68  3.000
 4US  C20  N4   C18  111.71  3.000
 4US  C17  N4   C18  110.69  3.000
 4US  CL1  C25  C24  118.69  3.000
 4US  CL1  C25  C15  119.64  3.000
 4US  C24  C25  C15  121.66  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
 4US  CONST_01  C3   C2   C9   C13     0.00   0.0  0
 4US  CONST_02  C1   C2   C9   C13   180.00   0.0  0
 4US  CONST_03  N2   C8   C9   C13   180.00   0.0  0
 4US  CONST_04  C10  C8   C9   C13     0.00   0.0  0
 4US  CONST_05  C10  C11  C12  C13     0.00   0.0  0
 4US  CONST_06  C23  C22  C21  C15     0.00   0.0  0
 4US  CONST_07  C5   C4   C3   C15   180.00   0.0  0
 4US  CONST_08  C1   C2   C3   C15   180.00   0.0  0
 4US  CONST_09  C9   C2   C3   C15     0.00   0.0  0
 4US  CONST_10  C23  C24  C25  C15     0.00   0.0  0
 4US  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 4US  CONST_14  C24  C25  C15  C21     0.00   0.0  0
 4US  CONST_15  C3   C15  C21  C22   180.00   0.0  0
 4US  CONST_16  C25  C15  C21  C22     0.00   0.0  0
 4US  CONST_17  C25  C24  C23  C22     0.00   0.0  0
 4US  CONST_18  C3   C15  C25  C24   180.00   0.0  0
 4US  CONST_19  C9   C13  C12  C11     0.00   0.0  0
 4US  CONST_20  N2   C8   C10  C11   180.00   0.0  0
 4US  CONST_21  C9   C8   C10  C11     0.00   0.0  0
 4US  CONST_22  C2   C9   C13  C12   180.00   0.0  0
 4US  CONST_23  C8   C9   C13  C12     0.00   0.0  0
 4US  CONST_24  C8   C10  C11  C12     0.00   0.0  0
 4US  CONST_25  C4   C5   C6   C1      0.00   0.0  0
 4US  CONST_26  C4   C3   C2   C1      0.00   0.0  0
 4US  CONST_27  C8   C9   C2   C1      0.00   0.0  0
 4US  CONST_28  C9   C8   N2   C1      0.00   0.0  0
 4US  CONST_29  C10  C8   N2   C1    180.00   0.0  0
 4US  CONST_30  C5   C4   C3   C2      0.00   0.0  0
 4US  CONST_32  C5   C6   C1   C2      0.00   0.0  0
 4US  CONST_33  C8   N2   C1   C2      0.00   0.0  0
 4US  CONST_34  N2   C8   C9   C2      0.00   0.0  0
 4US  CONST_35  C10  C8   C9   C2    180.00   0.0  0
 4US  CONST_36  C6   C5   C4   C3      0.00   0.0  0
 4US  CONST_37  C6   C1   C2   C3      0.00   0.0  0
 4US  CONST_38  N2   C1   C2   C3    180.00   0.0  0
 4US  CONST_39  C8   C9   C2   C3    180.00   0.0  0
 4US  CONST_41  C9   C2   C3   C4    180.00   0.0  0
 4US  CONST_42  N2   C1   C6   C5    180.00   0.0  0
 4US  CONST_43  C9   C2   C1   C6    180.00   0.0  0
 4US  CONST_44  C8   N2   C1   C6    180.00   0.0  0
 4US  CONST_45  C9   C2   C1   N2      0.00   0.0  0
 4US  CONST_46  C14  C11  C12  C13   180.00   0.0  0
 4US  CONST_47  CL1  C25  C15  C21   180.00   0.0  0
 4US  CONST_48  CL1  C25  C24  C23   180.00   0.0  0
 4US  CONST_49  C7   C6   C1   C2    180.00   0.0  0
 4US  CONST_50  CL1  C25  C15  C3      0.00   0.0  0
 4US  CONST_51  C7   C6   C5   C4    180.00   0.0  0
 4US  CONST_52  N2   C1   C6   C7      0.00   0.0  0
 4US  CONST_53  C14  C11  C10  C8    180.00   0.0  0
 4US  CONST_55  C11  C14  N3   C19   180.00   0.0  0
 4US  CONST_56  H21  C22  C21  C15   180.00   0.0  0
 4US  CONST_57  H1   C4   C3   C15     0.00   0.0  0
 4US  CONST_58  H23  C24  C25  C15   180.00   0.0  0
 4US  CONST_59  H22  C23  C22  C21   180.00   0.0  0
 4US  CONST_60  H20  C21  C22  C23   180.00   0.0  0
 4US  CONST_61  H8   C13  C12  C11   180.00   0.0  0
 4US  CONST_62  H6   C10  C11  C12   180.00   0.0  0
 4US  CONST_63  H2   C5   C6   C1    180.00   0.0  0
 4US  CONST_64  H5   N2   C1   C2    180.00   0.0  0
 4US  CONST_65  H7   C12  C13  C9    180.00   0.0  0
 4US  CONST_67  O2   C14  N3   C19     0.00   0.0  0
 4US  CONST_68  H3   N1   C7   C6      0.00   0.0  0
 4US  CONST_69  H4   N1   C7   C6    180.00   0.0  0
 4US  Var_01    C16  C17  N4   C18    58.00  30.0  1
 4US  Var_02    C16  N3   C19  C18   -55.84  30.0  1
 4US  Var_03    C19  N3   C16  C17    55.12  30.0  1
 4US  Var_04    C19  C18  N4   C17   -58.02  30.0  1
 4US  Var_05    N4   C17  C16  N3    -55.83  30.0  1
 4US  Var_06    N4   C18  C19  N3     56.56  30.0  1
 4US  Var_07    N3   C14  C11  C12   129.25  30.0  2
 4US  Var_08    N1   C7   C6   C1    168.36  30.0  2
 4US  Var_09    H18  C20  N4   C18  -175.63  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
 4US  plan-1  C15  0.020
 4US  plan-1  C21  0.020
 4US  plan-1  C22  0.020
 4US  plan-1  C23  0.020
 4US  plan-1  C24  0.020
 4US  plan-1  C3   0.020
 4US  plan-1  C25  0.020
 4US  plan-1  CL1  0.020
 4US  plan-1  H20  0.020
 4US  plan-1  H21  0.020
 4US  plan-1  H22  0.020
 4US  plan-1  H23  0.020
 4US  plan-2  C13  0.020
 4US  plan-2  C15  0.020
 4US  plan-2  C11  0.020
 4US  plan-2  C12  0.020
 4US  plan-2  C1   0.020
 4US  plan-2  C2   0.020
 4US  plan-2  C3   0.020
 4US  plan-2  C4   0.020
 4US  plan-2  C5   0.020
 4US  plan-2  C6   0.020
 4US  plan-2  C7   0.020
 4US  plan-2  N2   0.020
 4US  plan-2  C8   0.020
 4US  plan-2  C9   0.020
 4US  plan-2  C10  0.020
 4US  plan-2  C14  0.020
 4US  plan-2  H8   0.020
 4US  plan-2  H7   0.020
 4US  plan-2  H1   0.020
 4US  plan-2  H2   0.020
 4US  plan-2  H5   0.020
 4US  plan-2  H6   0.020
 4US  plan-3  C16  0.020
 4US  plan-3  C19  0.020
 4US  plan-3  C11  0.020
 4US  plan-3  C14  0.020
 4US  plan-3  O2   0.020
 4US  plan-3  N3   0.020
 4US  plan-4  C6   0.020
 4US  plan-4  C7   0.020
 4US  plan-4  O1   0.020
 4US  plan-4  N1   0.020
 4US  plan-4  H3   0.020
 4US  plan-4  H4   0.020

