# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 13:55:36 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
#
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
 LW4  LW4  3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione  ligand  55  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LW4
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
 LW4  N1    N  NR15  0  -0.676   0.9378   2.0307   2.1019
 LW4  C4    C  CR56  0   0.049   1.9104   2.5112   0.1374
 LW4  C5    C  CR5   0  -0.032   1.7543   1.0831   0.2527
 LW4  C6    C  CR15  0  -0.040   1.1412   0.8601   1.4673
 LW4  C8    C  CR5   0  -0.012   2.1140   0.0388  -0.6646
 LW4  C10   C  CR5   0   0.577   2.2939  -1.9109  -1.8806
 LW4  C13   C  CR5   0   0.548   3.3931   0.0352  -1.4649
 LW4  C20   C  CR66  0   0.280  -1.2206  -3.0239   0.8805
 LW4  C21   C  CR66  0  -0.008   0.0957  -2.6820   0.4910
 LW4  C22   C  CR16  0  -0.310   1.1993  -3.4015   0.9912
 LW4  C24   C  CR16  0  -0.272   0.9994  -4.4545   1.8429
 LW4  C26   C  CR16  0  -0.242  -0.3125  -4.8154   2.2161
 LW4  C28   C  CR16  0  -0.318  -1.3991  -4.1212   1.7552
 LW4  C3    C  CR56  0   0.355   1.3782   3.0658   1.3195
 LW4  C9    C  CR5   0  -0.195   1.4947  -1.1295  -0.9075
 LW4  N11   N  NR15  0  -0.734   3.4043  -1.1438  -2.1657
 LW4  O14   O  O     0  -0.383   4.2534   0.8763  -1.4724
 LW4  O15   O  O     0  -0.388   2.0332  -2.9885  -2.3530
 LW4  C16   C  CR6   0   0.227   0.1877  -1.5877  -0.4071
 LW4  N17   N  N     0  -0.450  -0.8538  -0.9308  -0.8224
 LW4  C18   C  CR6   0   0.623  -2.0761  -1.3141  -0.3603
 LW4  N19   N  N     0  -0.514  -2.2897  -2.3306   0.4522
 LW4  N30   N  NT    0  -0.508  -3.1271  -0.5850  -0.7891
 LW4  C31   C  CH2   0  -0.316  -4.4815  -0.8248  -0.3377
 LW4  C34   C  CH2   0  -0.279  -5.0517   0.4355   0.2905
 LW4  N37   N  NT    0  -0.415  -4.9831   1.5559  -0.6288
 LW4  C38   C  CH2   0  -0.279  -3.6105   1.7891  -1.0376
 LW4  C41   C  CH2   0  -0.313  -3.0158   0.5497  -1.6827
 LW4  C44   C  CH3   0  -0.519  -5.5572   2.7444  -0.0371
 LW4  C48   C  CR16  0  -0.384   2.3892   3.3788  -0.8509
 LW4  C50   C  CR16  0  -0.260   2.3440   4.7404  -0.6246
 LW4  C52   C  CR16  0  -0.282   1.8315   5.2663   0.5717
 LW4  C54   C  CR16  0  -0.298   1.3369   4.4367   1.5581
 LW4  HN1   H  HNR5  0   0.422   0.4908   2.1239   2.9996
 LW4  H6    H  HCR5  0   0.293   0.8801  -0.0741   1.9394
 LW4  H24   H  HCR6  0   0.264   1.8409  -5.0117   2.2312
 LW4  H26   H  HCR6  0   0.266  -0.4588  -5.6550   2.8836
 LW4  H28   H  HCR6  0   0.259  -2.4050  -4.3946   2.0466
 LW4  HN11  H  HNR5  0   0.429   4.1438  -1.4233  -2.7946
 LW4  H31   H  HCH2  0   0.237  -5.0976  -1.1205  -1.1944
 LW4  H31A  H  HCH2  0   0.273  -4.4937  -1.6386   0.3806
 LW4  H34   H  HCH2  0   0.242  -6.0954   0.2528   0.5564
 LW4  H34A  H  HCH2  0   0.195  -4.5096   0.6488   1.2290
 LW4  H38   H  HCH2  0   0.242  -3.5846   2.6071  -1.7613
 LW4  H38A  H  HCH2  0   0.193  -2.9761   2.0898  -0.1843
 LW4  H41   H  HCH2  0   0.275  -1.9755   0.7233  -1.9381
 LW4  H41A  H  HCH2  0   0.235  -3.5576   0.3248  -2.6080
 LW4  H44   H  HCH3  0   0.194  -5.0264   3.0687   0.8705
 LW4  H44A  H  HCH3  0   0.234  -5.5338   3.5687  -0.7513
 LW4  H44B  H  HCH3  0   0.234  -6.5995   2.5652   0.2310
 LW4  H48   H  HCR6  0   0.244   2.7852   3.0007  -1.7824
 LW4  H50   H  HCR6  0   0.252   2.7115   5.4175  -1.3848
 LW4  H52   H  HCR6  0   0.255   1.8188   6.3384   0.7207
 LW4  H54   H  HCR6  0   0.267   0.9412   4.8330   2.4843
 LW4  H22   H  HCR6  0   0.261   2.2059  -3.1091   0.7193

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
 LW4  N1   C6    aromatic  1.347  0.020  1.347
 LW4  N1   C3    aromatic  1.370  0.020  1.370
 LW4  C4   C5    aromatic  1.441  0.020  1.441
 LW4  C4   C3    aromatic  1.410  0.020  1.410
 LW4  C4   C48   aromatic  1.400  0.020  1.400
 LW4  C5   C6    aromatic  1.379  0.020  1.379
 LW4  C5   C8    single    1.436  0.020  1.436
 LW4  C8   C13   single    1.509  0.020  1.509
 LW4  C8   C9    double    1.344  0.020  1.344
 LW4  C10  C9    single    1.482  0.020  1.482
 LW4  C10  N11   single    1.379  0.020  1.379
 LW4  C10  O15   double    1.205  0.020  1.205
 LW4  C13  N11   single    1.372  0.020  1.372
 LW4  C13  O14   double    1.203  0.020  1.203
 LW4  C20  C21   aromatic  1.415  0.020  1.415
 LW4  C20  C28   aromatic  1.415  0.020  1.415
 LW4  C20  N19   aromatic  1.344  0.020  1.344
 LW4  C21  C22   aromatic  1.409  0.020  1.409
 LW4  C21  C16   aromatic  1.419  0.020  1.419
 LW4  C22  C24   aromatic  1.369  0.020  1.369
 LW4  C24  C26   aromatic  1.411  0.020  1.411
 LW4  C26  C28   aromatic  1.369  0.020  1.369
 LW4  C3   C54   aromatic  1.392  0.020  1.392
 LW4  C9   C16   single    1.473  0.020  1.473
 LW4  C16  N17   aromatic  1.299  0.020  1.299
 LW4  N17  C18   aromatic  1.362  0.020  1.362
 LW4  C18  N19   aromatic  1.319  0.020  1.319
 LW4  C18  N30   single    1.349  0.020  1.349
 LW4  N30  C31   single    1.448  0.020  1.448
 LW4  N30  C41   single    1.449  0.020  1.449
 LW4  C31  C34   single    1.519  0.020  1.519
 LW4  C34  N37   single    1.451  0.020  1.451
 LW4  N37  C38   single    1.451  0.020  1.451
 LW4  N37  C44   single    1.446  0.020  1.446
 LW4  C38  C41   single    1.519  0.020  1.519
 LW4  C48  C50   aromatic  1.381  0.020  1.381
 LW4  C50  C52   aromatic  1.404  0.020  1.404
 LW4  C52  C54   aromatic  1.380  0.020  1.380
 LW4  N1   HN1   single    0.860  0.020  1.020
 LW4  C6   H6    single    0.930  0.020  1.080
 LW4  C22  H22   single    0.930  0.020  1.080
 LW4  C24  H24   single    0.930  0.020  1.080
 LW4  C26  H26   single    0.930  0.020  1.080
 LW4  C28  H28   single    0.930  0.020  1.080
 LW4  N11  HN11  single    0.860  0.020  1.020
 LW4  C31  H31   single    0.970  0.020  1.090
 LW4  C31  H31A  single    0.970  0.020  1.090
 LW4  C34  H34   single    0.970  0.020  1.090
 LW4  C34  H34A  single    0.970  0.020  1.090
 LW4  C38  H38   single    0.970  0.020  1.090
 LW4  C38  H38A  single    0.970  0.020  1.090
 LW4  C41  H41   single    0.970  0.020  1.090
 LW4  C41  H41A  single    0.970  0.020  1.090
 LW4  C44  H44   single    0.970  0.020  1.090
 LW4  C44  H44A  single    0.970  0.020  1.090
 LW4  C44  H44B  single    0.970  0.020  1.090
 LW4  C48  H48   single    0.930  0.020  1.080
 LW4  C50  H50   single    0.930  0.020  1.080
 LW4  C52  H52   single    0.930  0.020  1.080
 LW4  C54  H54   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
 LW4  HN1   N1   C3    125.57  3.000
 LW4  HN1   N1   C6    124.56  3.000
 LW4  C3    N1   C6    109.82  3.000
 LW4  C48   C4   C3    118.51  3.000
 LW4  C48   C4   C5    135.06  3.000
 LW4  C3    C4   C5    106.36  3.000
 LW4  C8    C5   C6    123.82  3.000
 LW4  C8    C5   C4    129.97  3.000
 LW4  C6    C5   C4    106.20  3.000
 LW4  H6    C6   C5    129.28  3.000
 LW4  H6    C6   N1    120.66  3.000
 LW4  C5    C6   N1    109.98  3.000
 LW4  C9    C8   C13   107.01  3.000
 LW4  C9    C8   C5    129.21  3.000
 LW4  C13   C8   C5    123.58  3.000
 LW4  O15   C10  N11   126.18  3.000
 LW4  O15   C10  C9    127.75  3.000
 LW4  N11   C10  C9    106.06  3.000
 LW4  O14   C13  N11   126.29  3.000
 LW4  O14   C13  C8    127.43  3.000
 LW4  N11   C13  C8    106.26  3.000
 LW4  N19   C20  C28   119.78  3.000
 LW4  N19   C20  C21   121.85  3.000
 LW4  C28   C20  C21   118.37  3.000
 LW4  C16   C21  C22   124.59  3.000
 LW4  C16   C21  C20   114.90  3.000
 LW4  C22   C21  C20   120.51  3.000
 LW4  H22   C22  C24   119.98  3.000
 LW4  H22   C22  C21   120.07  3.000
 LW4  C24   C22  C21   119.94  3.000
 LW4  H24   C24  C26   119.79  3.000
 LW4  H24   C24  C22   120.40  3.000
 LW4  C26   C24  C22   119.81  3.000
 LW4  H26   C26  C28   119.57  3.000
 LW4  H26   C26  C24   119.15  3.000
 LW4  C28   C26  C24   121.28  3.000
 LW4  H28   C28  C26   121.25  3.000
 LW4  H28   C28  C20   118.67  3.000
 LW4  C26   C28  C20   120.08  3.000
 LW4  C54   C3   C4    122.83  3.000
 LW4  C54   C3   N1    129.54  3.000
 LW4  C4    C3   N1    107.63  3.000
 LW4  C16   C9   C10   122.53  3.000
 LW4  C16   C9   C8    128.15  3.000
 LW4  C10   C9   C8    109.17  3.000
 LW4  HN11  N11  C13   124.19  3.000
 LW4  HN11  N11  C10   124.34  3.000
 LW4  C13   N11  C10   111.46  3.000
 LW4  N17   C16  C9    116.45  3.000
 LW4  N17   C16  C21   122.70  3.000
 LW4  C9    C16  C21   120.84  3.000
 LW4  C18   N17  C16   117.95  3.000
 LW4  N30   C18  N19   119.09  3.000
 LW4  N30   C18  N17   116.06  3.000
 LW4  N19   C18  N17   124.85  3.000
 LW4  C18   N19  C20   117.71  3.000
 LW4  C41   N30  C31   113.20  3.000
 LW4  C41   N30  C18   124.02  3.000
 LW4  C31   N30  C18   122.70  3.000
 LW4  H31A  C31  H31   107.98  3.000
 LW4  H31A  C31  C34   110.12  3.000
 LW4  H31   C31  C34   109.64  3.000
 LW4  H31A  C31  N30   109.94  3.000
 LW4  H31   C31  N30   109.09  3.000
 LW4  C34   C31  N30   110.04  3.000
 LW4  H34A  C34  H34   107.12  3.000
 LW4  H34A  C34  N37   111.47  3.000
 LW4  H34   C34  N37   109.18  3.000
 LW4  H34A  C34  C31   109.11  3.000
 LW4  H34   C34  C31   108.69  3.000
 LW4  N37   C34  C31   111.15  3.000
 LW4  C44   N37  C38   111.02  3.000
 LW4  C44   N37  C34   110.88  3.000
 LW4  C38   N37  C34   110.32  3.000
 LW4  H38A  C38  H38   107.11  3.000
 LW4  H38A  C38  C41   108.98  3.000
 LW4  H38   C38  C41   108.68  3.000
 LW4  H38A  C38  N37   111.67  3.000
 LW4  H38   C38  N37   109.24  3.000
 LW4  C41   C38  N37   111.04  3.000
 LW4  H41A  C41  H41   107.95  3.000
 LW4  H41A  C41  C38   109.43  3.000
 LW4  H41   C41  C38   110.18  3.000
 LW4  H41A  C41  N30   108.79  3.000
 LW4  H41   C41  N30   110.13  3.000
 LW4  C38   C41  N30   110.31  3.000
 LW4  H44B  C44  H44A  107.79  3.000
 LW4  H44B  C44  H44   107.85  3.000
 LW4  H44A  C44  H44   107.88  3.000
 LW4  H44B  C44  N37   110.17  3.000
 LW4  H44A  C44  N37   110.15  3.000
 LW4  H44   C44  N37   112.84  3.000
 LW4  H48   C48  C50   119.89  3.000
 LW4  H48   C48  C4    121.14  3.000
 LW4  C50   C48  C4    118.97  3.000
 LW4  H50   C50  C52   119.22  3.000
 LW4  H50   C50  C48   119.38  3.000
 LW4  C52   C50  C48   121.40  3.000
 LW4  H52   C52  C54   119.51  3.000
 LW4  H52   C52  C50   119.52  3.000
 LW4  C54   C52  C50   120.97  3.000
 LW4  H54   C54  C52   121.49  3.000
 LW4  H54   C54  C3    121.20  3.000
 LW4  C52   C54  C3    117.31  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
 LW4  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 LW4  CONST_02  C5    C4   C3   N1      0.00   0.0  0
 LW4  CONST_03  C48   C4   C3   N1    180.00   0.0  0
 LW4  CONST_04  C52   C54  C3   N1    180.00   0.0  0
 LW4  CONST_05  C6    N1   C3   C4      0.00   0.0  0
 LW4  CONST_06  C52   C54  C3   C4      0.00   0.0  0
 LW4  CONST_07  C52   C50  C48  C4      0.00   0.0  0
 LW4  CONST_08  C54   C3   C4   C5    180.00   0.0  0
 LW4  CONST_09  C50   C48  C4   C5    180.00   0.0  0
 LW4  CONST_10  C3    N1   C6   C5      0.00   0.0  0
 LW4  CONST_11  C54   C3   N1   C6    180.00   0.0  0
 LW4  CONST_12  C3    C4   C5   C6      0.00   0.0  0
 LW4  CONST_13  C48   C4   C5   C6    180.00   0.0  0
 LW4  CONST_14  C24   C22  C21  C20     0.00   0.0  0
 LW4  CONST_15  N17   C16  C21  C20     0.00   0.0  0
 LW4  CONST_16  C24   C26  C28  C20     0.00   0.0  0
 LW4  CONST_17  N17   C18  N19  C20     0.00   0.0  0
 LW4  CONST_18  C26   C28  C20  C21     0.00   0.0  0
 LW4  CONST_19  C18   N19  C20  C21     0.00   0.0  0
 LW4  CONST_20  C26   C24  C22  C21     0.00   0.0  0
 LW4  CONST_21  C18   N17  C16  C21     0.00   0.0  0
 LW4  CONST_22  C28   C20  C21  C22     0.00   0.0  0
 LW4  CONST_23  N19   C20  C21  C22   180.00   0.0  0
 LW4  CONST_24  N17   C16  C21  C22   180.00   0.0  0
 LW4  CONST_25  C28   C26  C24  C22     0.00   0.0  0
 LW4  CONST_26  C16   C21  C22  C24   180.00   0.0  0
 LW4  CONST_27  N19   C20  C28  C26   180.00   0.0  0
 LW4  CONST_28  C16   C21  C20  C28   180.00   0.0  0
 LW4  CONST_29  C18   N19  C20  C28   180.00   0.0  0
 LW4  CONST_30  C50   C48  C4   C3      0.00   0.0  0
 LW4  CONST_31  C50   C52  C54  C3      0.00   0.0  0
 LW4  CONST_32  N19   C20  C21  C16     0.00   0.0  0
 LW4  CONST_33  N19   C18  N17  C16     0.00   0.0  0
 LW4  CONST_34  C54   C3   C4   C48     0.00   0.0  0
 LW4  CONST_35  C54   C52  C50  C48     0.00   0.0  0
 LW4  CONST_36  C8    C5   C6   N1    180.00   0.0  0
 LW4  CONST_37  C3    C4   C5   C8    180.00   0.0  0
 LW4  CONST_38  C48   C4   C5   C8      0.00   0.0  0
 LW4  CONST_39  C9    C16  C21  C20   180.00   0.0  0
 LW4  CONST_40  N30   C18  N19  C20   180.00   0.0  0
 LW4  CONST_41  C9    C16  C21  C22     0.00   0.0  0
 LW4  CONST_42  C18   N17  C16  C9    180.00   0.0  0
 LW4  CONST_43  N30   C18  N17  C16   180.00   0.0  0
 LW4  CONST_44  C9    C10  N11  C13     0.00   0.0  0
 LW4  CONST_45  O15   C10  N11  C13   180.00   0.0  0
 LW4  CONST_46  H54   C54  C3   N1      0.00   0.0  0
 LW4  CONST_47  H6    C6   C5   C4    180.00   0.0  0
 LW4  CONST_48  HN1   N1   C3   C4    180.00   0.0  0
 LW4  CONST_49  H50   C50  C48  C4    180.00   0.0  0
 LW4  CONST_50  H48   C48  C4   C5      0.00   0.0  0
 LW4  CONST_51  H22   C22  C21  C20   180.00   0.0  0
 LW4  CONST_52  H26   C26  C28  C20   180.00   0.0  0
 LW4  CONST_53  H28   C28  C20  C21   180.00   0.0  0
 LW4  CONST_54  H24   C24  C22  C21   180.00   0.0  0
 LW4  CONST_55  H52   C52  C54  C3    180.00   0.0  0
 LW4  CONST_56  HN11  N11  C10  C9    180.00   0.0  0
 LW4  Var_01    C13   C8   C5   C4     40.27  30.0  2
 LW4  Var_02    C21   C16  C9   C8   -113.49  30.0  2
 LW4  Var_03    C31   N30  C18  N17  -176.92  30.0  2
 LW4  Var_04    C34   C31  N30  C18   122.45  30.0  1
 LW4  Var_05    C38   C41  N30  C18  -122.44  30.0  1
 LW4  Var_06    N37   C34  C31  N30    55.73  30.0  1
 LW4  Var_07    N37   C38  C41  N30   -55.40  30.0  1
 LW4  Var_08    C38   N37  C34  C31   -57.99  30.0  1
 LW4  Var_09    C41   C38  N37  C34    57.73  30.0  1
 LW4  Var_10    H44   C44  N37  C34    61.52  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
 LW4  plan-1  C5    0.020
 LW4  plan-1  C8    0.020
 LW4  plan-1  C10   0.020
 LW4  plan-1  C13   0.020
 LW4  plan-1  C9    0.020
 LW4  plan-1  N11   0.020
 LW4  plan-1  O14   0.020
 LW4  plan-1  O15   0.020
 LW4  plan-1  C16   0.020
 LW4  plan-1  HN11  0.020
 LW4  plan-2  N1    0.020
 LW4  plan-2  C4    0.020
 LW4  plan-2  C5    0.020
 LW4  plan-2  C6    0.020
 LW4  plan-2  C8    0.020
 LW4  plan-2  C3    0.020
 LW4  plan-2  C48   0.020
 LW4  plan-2  C50   0.020
 LW4  plan-2  C52   0.020
 LW4  plan-2  C54   0.020
 LW4  plan-2  HN1   0.020
 LW4  plan-2  H6    0.020
 LW4  plan-2  H48   0.020
 LW4  plan-2  H50   0.020
 LW4  plan-2  H52   0.020
 LW4  plan-2  H54   0.020
 LW4  plan-3  C20   0.020
 LW4  plan-3  C21   0.020
 LW4  plan-3  C22   0.020
 LW4  plan-3  C24   0.020
 LW4  plan-3  C26   0.020
 LW4  plan-3  C28   0.020
 LW4  plan-3  C9    0.020
 LW4  plan-3  C16   0.020
 LW4  plan-3  N17   0.020
 LW4  plan-3  C18   0.020
 LW4  plan-3  N19   0.020
 LW4  plan-3  N30   0.020
 LW4  plan-3  H24   0.020
 LW4  plan-3  H26   0.020
 LW4  plan-3  H28   0.020
 LW4  plan-3  H22   0.020

