# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:01:56 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
#
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
 3UJ  3UJ  5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide  ligand  85  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3UJ
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
 3UJ  C7   C  CR16  0  -0.306    0.6904   4.6990   0.0824
 3UJ  C6   C  CR16  0  -0.369   -8.6353  -2.8197  -2.2065
 3UJ  C5   C  CR16  0  -0.254   -1.4822   5.6956   0.0611
 3UJ  C4   C  CR16  0  -0.283   -6.5595  -4.0712  -2.2106
 3UJ  C3   C  CR16  0  -0.262   -0.1127   5.8132  -0.1129
 3UJ  C2   C  CR16  0  -0.271   -7.8341  -3.8110  -2.7402
 3UJ  C8   C  CR16  0  -0.310   -6.0636  -3.3497  -1.1404
 3UJ  C9   C  CR16  0  -0.322   -2.0414   4.4718   0.4017
 3UJ  C10  C  CR16  0  -0.269    0.9853   1.6132   1.9027
 3UJ  C11  C  CR16  0  -0.310    2.8920   0.2685   1.2317
 3UJ  C12  C  CR16  0  -0.301    2.0701   2.0177  -0.1918
 3UJ  C13  C  CR15  0  -0.081   -7.7548  -0.6874   0.5766
 3UJ  C14  C  CR6   0   0.046    1.8867   0.5828   2.1455
 3UJ  C15  C  CR56  0   0.034   -8.1584  -2.0714  -1.1253
 3UJ  C16  C  CR6   0   0.050    0.1508   3.4697   0.4500
 3UJ  C17  C  CR6   0   0.062    1.0712   2.3431   0.7196
 3UJ  C18  C  CR6   0  -0.003    2.9894   1.0018   0.0597
 3UJ  C19  C  CR5   0  -0.033   -8.7054  -0.9968  -0.3523
 3UJ  C20  C  CR56  0   0.373   -6.8757  -2.3513  -0.6033
 3UJ  C21  C  CR6   0   0.310   -1.2450   3.3416   0.5940
 3UJ  C22  C  C     0   0.544    4.0252   0.7216  -0.9865
 3UJ  C23  C  CH2   0  -0.465   11.5336  -3.2507  -1.1576
 3UJ  C24  C  CH2   0  -0.465   11.2708  -2.7422   0.2757
 3UJ  C25  C  CH2   0  -0.275   10.5467  -2.4620  -2.0157
 3UJ  C26  C  CH2   0  -0.282   10.1090  -1.7556   0.1245
 3UJ  C27  C  CH2   0  -0.317   -1.6967   1.0454  -0.0632
 3UJ  C28  C  CH2   0  -0.319   -3.0933   2.0917   1.5828
 3UJ  C29  C  CH2   0  -0.325   -1.9403  -0.3040   0.5983
 3UJ  C30  C  CH2   0  -0.330   -3.3190   0.7307   2.2348
 3UJ  C31  C  CH3   0  -0.749  -10.0411  -0.3600  -0.5350
 3UJ  C32  C  CH2   0  -0.497    7.3090  -0.9869  -0.7421
 3UJ  C33  C  CH2   0  -0.324   -5.4320  -1.3789   1.1974
 3UJ  C34  C  CH2   0  -0.254    8.5157  -1.2132  -1.6425
 3UJ  N37  N  NS    0  -0.244    1.6817  -0.7826   4.3251
 3UJ  N38  N  NR5   0  -0.528   -6.6569  -1.5010   0.4439
 3UJ  N39  N  NT    0  -0.517   -1.7913   2.0994   0.9414
 3UJ  N40  N  NT    0  -0.427    9.4534  -2.1705  -1.1052
 3UJ  N41  N  NT    0  -0.415   -3.2062  -0.3821   1.3058
 3UJ  N42  N  NH1   0  -0.657    5.1669   0.1713  -0.5540
 3UJ  O43  O  O     0  -0.485    3.8163   0.9932  -2.1608
 3UJ  H1   H  HCR6  0   0.257    1.7651   4.7940  -0.0164
 3UJ  H2   H  HCR6  0   0.241   -9.6179  -2.6243  -2.6193
 3UJ  H3   H  HCR6  0   0.258   -2.1270   6.5534  -0.0814
 3UJ  H4   H  HCR6  0   0.248   -5.9512  -4.8509  -2.6505
 3UJ  H5   H  HCR6  0   0.255    0.3304   6.7622  -0.3827
 3UJ  H6   H  HCR6  0   0.245   -8.1889  -4.3964  -3.5788
 3UJ  H7   H  HCR6  0   0.257   -5.0788  -3.5595  -0.7426
 3UJ  H8   H  HCR6  0   0.267   -3.1156   4.3958   0.5037
 3UJ  H9   H  HCR6  0   0.285    0.2196   1.8402   2.6303
 3UJ  H10  H  HCR6  0   0.286    3.5618  -0.5545   1.4432
 3UJ  H11  H  HCR6  0   0.272    2.1332   2.5651  -1.1235
 3UJ  H12  H  HCR5  0   0.280   -7.7772   0.0683   1.3477
 3UJ  H13  H  HCH2  0   0.233   12.5620  -3.0893  -1.4799
 3UJ  H14  H  HCH2  0   0.233   11.3364  -4.3207  -1.2309
 3UJ  H15  H  HCH2  0   0.234   10.9994  -3.5662   0.9359
 3UJ  H16  H  HCH2  0   0.233   12.1428  -2.2566   0.7129
 3UJ  H17  H  HCH2  0   0.188   11.0219  -1.5358  -2.3843
 3UJ  H18  H  HCH2  0   0.232   10.1929  -3.0147  -2.8889
 3UJ  H19  H  HCH2  0   0.233    9.4238  -1.7806   0.9733
 3UJ  H20  H  HCH2  0   0.189   10.4912  -0.7230   0.0428
 3UJ  H21  H  HCH2  0   0.257   -0.7095   1.0474  -0.5246
 3UJ  H22  H  HCH2  0   0.226   -2.4290   1.2123  -0.8688
 3UJ  H23  H  HCH2  0   0.212   -3.9042   2.3065   0.8690
 3UJ  H24  H  HCH2  0   0.256   -3.1264   2.8644   2.3527
 3UJ  H25  H  HCH2  0   0.247   -1.8896  -1.0987  -0.1483
 3UJ  H26  H  HCH2  0   0.231   -1.1340  -0.4847   1.3174
 3UJ  H27  H  HCH2  0   0.238   -2.5760   0.5993   3.0274
 3UJ  H28  H  HCH2  0   0.245   -4.2994   0.7184   2.7153
 3UJ  H29  H  HCH3  0   0.235  -10.1411   0.0873  -1.5265
 3UJ  H30  H  HCH3  0   0.235  -10.8515  -1.0846  -0.4314
 3UJ  H31  H  HCH3  0   0.242  -10.2085   0.4276   0.1992
 3UJ  H32  H  HCH2  0   0.238    6.8657  -1.9497  -0.4744
 3UJ  H33  H  HCH2  0   0.239    7.6170  -0.5025   0.1894
 3UJ  H34  H  HCH2  0   0.258   -5.0395  -2.3723   1.4223
 3UJ  H35  H  HCH2  0   0.262   -5.6772  -0.9154   2.1538
 3UJ  H36  H  HCH2  0   0.229    8.1683  -1.5897  -2.6102
 3UJ  H37  H  HCH2  0   0.188    9.0049  -0.2425  -1.8444
 3UJ  H38  H  HCH2  0   0.244   -4.0744  -1.0950  -0.4437
 3UJ  H39  H  HCH2  0   0.220   -4.8231   0.3835   0.1206
 3UJ  H40  H  HCH2  0   0.235    6.7369   0.8112  -1.7866
 3UJ  H41  H  HCH2  0   0.243    5.8983  -0.6347  -2.3269
 3UJ  H44  H  HNH1  0   0.409    5.3476   0.1270   0.4363
 3UJ  C1   C  CSP   0   0.050    1.7747  -0.1728   3.3522
 3UJ  C35  C  CH2   0  -0.294   -4.3722  -0.5594   0.4608
 3UJ  C36  C  CH2   0  -0.239    6.2745  -0.1199  -1.4415

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
 3UJ  C36  N42  single    1.449  0.020  1.449
 3UJ  C36  C32  single    1.520  0.020  1.520
 3UJ  N42  C22  single    1.339  0.020  1.339
 3UJ  N37  C1   triple    1.152  0.020  1.152
 3UJ  C32  C34  single    1.522  0.020  1.522
 3UJ  C11  C18  aromatic  1.386  0.020  1.386
 3UJ  C11  C14  aromatic  1.394  0.020  1.394
 3UJ  C1   C14  single    1.428  0.020  1.428
 3UJ  C22  O43  double    1.223  0.020  1.223
 3UJ  C22  C18  single    1.499  0.020  1.499
 3UJ  C18  C12  aromatic  1.393  0.020  1.393
 3UJ  C14  C10  aromatic  1.390  0.020  1.390
 3UJ  C34  N40  single    1.444  0.020  1.444
 3UJ  N40  C25  single    1.452  0.020  1.452
 3UJ  N40  C26  single    1.454  0.020  1.454
 3UJ  C12  C17  aromatic  1.391  0.020  1.391
 3UJ  C10  C17  aromatic  1.393  0.020  1.393
 3UJ  C25  C23  single    1.527  0.020  1.527
 3UJ  C17  C16  single    1.480  0.020  1.480
 3UJ  C26  C24  single    1.532  0.020  1.532
 3UJ  C23  C24  single    1.543  0.020  1.543
 3UJ  C29  C27  single    1.522  0.020  1.522
 3UJ  C29  N41  single    1.452  0.020  1.452
 3UJ  C16  C7   aromatic  1.392  0.020  1.392
 3UJ  C16  C21  aromatic  1.409  0.020  1.409
 3UJ  C27  N39  single    1.459  0.020  1.459
 3UJ  C7   C3   aromatic  1.387  0.020  1.387
 3UJ  N39  C21  single    1.401  0.020  1.401
 3UJ  N39  C28  single    1.452  0.020  1.452
 3UJ  N41  C30  single    1.454  0.020  1.454
 3UJ  N41  C35  single    1.451  0.020  1.451
 3UJ  C21  C9   aromatic  1.396  0.020  1.396
 3UJ  C30  C28  single    1.526  0.020  1.526
 3UJ  C3   C5   aromatic  1.386  0.020  1.386
 3UJ  C35  C33  single    1.529  0.020  1.529
 3UJ  C9   C5   aromatic  1.388  0.020  1.388
 3UJ  C33  N38  single    1.443  0.020  1.443
 3UJ  N38  C13  aromatic  1.373  0.020  1.373
 3UJ  N38  C20  aromatic  1.367  0.020  1.367
 3UJ  C13  C19  aromatic  1.365  0.020  1.365
 3UJ  C20  C8   aromatic  1.394  0.020  1.394
 3UJ  C20  C15  aromatic  1.413  0.020  1.413
 3UJ  C8   C4   aromatic  1.383  0.020  1.383
 3UJ  C19  C15  aromatic  1.432  0.020  1.432
 3UJ  C19  C31  single    1.491  0.020  1.491
 3UJ  C15  C6   aromatic  1.399  0.020  1.399
 3UJ  C4   C2   aromatic  1.405  0.020  1.405
 3UJ  C6   C2   aromatic  1.382  0.020  1.382
 3UJ  C7   H1   single    0.930  0.020  1.080
 3UJ  C6   H2   single    0.930  0.020  1.080
 3UJ  C5   H3   single    0.930  0.020  1.080
 3UJ  C4   H4   single    0.930  0.020  1.080
 3UJ  C3   H5   single    0.930  0.020  1.080
 3UJ  C2   H6   single    0.930  0.020  1.080
 3UJ  C8   H7   single    0.930  0.020  1.080
 3UJ  C9   H8   single    0.930  0.020  1.080
 3UJ  C10  H9   single    0.930  0.020  1.080
 3UJ  C11  H10  single    0.930  0.020  1.080
 3UJ  C12  H11  single    0.930  0.020  1.080
 3UJ  C13  H12  single    0.930  0.020  1.080
 3UJ  C23  H13  single    0.970  0.020  1.090
 3UJ  C23  H14  single    0.970  0.020  1.090
 3UJ  C24  H15  single    0.970  0.020  1.090
 3UJ  C24  H16  single    0.970  0.020  1.090
 3UJ  C25  H17  single    0.970  0.020  1.090
 3UJ  C25  H18  single    0.970  0.020  1.090
 3UJ  C26  H19  single    0.970  0.020  1.090
 3UJ  C26  H20  single    0.970  0.020  1.090
 3UJ  C27  H21  single    0.970  0.020  1.090
 3UJ  C27  H22  single    0.970  0.020  1.090
 3UJ  C28  H23  single    0.970  0.020  1.090
 3UJ  C28  H24  single    0.970  0.020  1.090
 3UJ  C29  H25  single    0.970  0.020  1.090
 3UJ  C29  H26  single    0.970  0.020  1.090
 3UJ  C30  H27  single    0.970  0.020  1.090
 3UJ  C30  H28  single    0.970  0.020  1.090
 3UJ  C31  H29  single    0.970  0.020  1.090
 3UJ  C31  H30  single    0.970  0.020  1.090
 3UJ  C31  H31  single    0.970  0.020  1.090
 3UJ  C32  H32  single    0.970  0.020  1.090
 3UJ  C32  H33  single    0.970  0.020  1.090
 3UJ  C33  H34  single    0.970  0.020  1.090
 3UJ  C33  H35  single    0.970  0.020  1.090
 3UJ  C34  H36  single    0.970  0.020  1.090
 3UJ  C34  H37  single    0.970  0.020  1.090
 3UJ  C35  H38  single    0.970  0.020  1.090
 3UJ  C35  H39  single    0.970  0.020  1.090
 3UJ  C36  H40  single    0.970  0.020  1.090
 3UJ  C36  H41  single    0.970  0.020  1.090
 3UJ  N42  H44  single    0.860  0.020  1.020

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
 3UJ  H1   C7   C16  119.09  3.000
 3UJ  H1   C7   C3   119.40  3.000
 3UJ  C16  C7   C3   121.47  3.000
 3UJ  H2   C6   C15  120.48  3.000
 3UJ  H2   C6   C2   120.53  3.000
 3UJ  C15  C6   C2   118.99  3.000
 3UJ  H3   C5   C9   119.41  3.000
 3UJ  H3   C5   C3   120.33  3.000
 3UJ  C9   C5   C3   120.25  3.000
 3UJ  H4   C4   C8   119.28  3.000
 3UJ  H4   C4   C2   119.35  3.000
 3UJ  C8   C4   C2   121.37  3.000
 3UJ  H5   C3   C5   120.71  3.000
 3UJ  H5   C3   C7   120.18  3.000
 3UJ  C5   C3   C7   119.10  3.000
 3UJ  H6   C2   C4   119.30  3.000
 3UJ  H6   C2   C6   119.81  3.000
 3UJ  C4   C2   C6   120.89  3.000
 3UJ  H7   C8   C20  121.79  3.000
 3UJ  H7   C8   C4   120.63  3.000
 3UJ  C20  C8   C4   117.57  3.000
 3UJ  H8   C9   C21  119.78  3.000
 3UJ  H8   C9   C5   119.02  3.000
 3UJ  C21  C9   C5   121.19  3.000
 3UJ  H9   C10  C17  120.38  3.000
 3UJ  H9   C10  C14  119.84  3.000
 3UJ  C17  C10  C14  119.78  3.000
 3UJ  H10  C11  C18  121.62  3.000
 3UJ  H10  C11  C14  119.32  3.000
 3UJ  C18  C11  C14  119.05  3.000
 3UJ  H11  C12  C18  119.06  3.000
 3UJ  H11  C12  C17  119.18  3.000
 3UJ  C18  C12  C17  121.76  3.000
 3UJ  H12  C13  N38  120.02  3.000
 3UJ  H12  C13  C19  129.07  3.000
 3UJ  N38  C13  C19  110.91  3.000
 3UJ  C11  C14  C10  121.33  3.000
 3UJ  C10  C14  C1   119.26  3.000
 3UJ  C11  C14  C1   119.41  3.000
 3UJ  C20  C15  C19  107.21  3.000
 3UJ  C19  C15  C6   133.50  3.000
 3UJ  C20  C15  C6   119.29  3.000
 3UJ  C21  C16  C17  121.90  3.000
 3UJ  C21  C16  C7   119.43  3.000
 3UJ  C17  C16  C7   118.65  3.000
 3UJ  C16  C17  C12  120.37  3.000
 3UJ  C16  C17  C10  121.03  3.000
 3UJ  C12  C17  C10  118.57  3.000
 3UJ  C22  C18  C12  117.81  3.000
 3UJ  C12  C18  C11  119.48  3.000
 3UJ  C22  C18  C11  122.68  3.000
 3UJ  C31  C19  C15  126.61  3.000
 3UJ  C31  C19  C13  127.63  3.000
 3UJ  C15  C19  C13  105.75  3.000
 3UJ  N38  C20  C15  107.77  3.000
 3UJ  C15  C20  C8   121.88  3.000
 3UJ  N38  C20  C8   130.34  3.000
 3UJ  N39  C21  C16  119.49  3.000
 3UJ  N39  C21  C9   121.99  3.000
 3UJ  C16  C21  C9   118.52  3.000
 3UJ  O43  C22  N42  123.16  3.000
 3UJ  O43  C22  C18  120.70  3.000
 3UJ  N42  C22  C18  116.14  3.000
 3UJ  H14  C23  H13  107.22  3.000
 3UJ  H14  C23  C25  110.61  3.000
 3UJ  H13  C23  C25  111.54  3.000
 3UJ  H14  C23  C24  110.79  3.000
 3UJ  H13  C23  C24  112.74  3.000
 3UJ  C25  C23  C24  103.98  3.000
 3UJ  H16  C24  H15  107.04  3.000
 3UJ  H16  C24  C26  111.08  3.000
 3UJ  H15  C24  C26  110.97  3.000
 3UJ  H16  C24  C23  112.53  3.000
 3UJ  H15  C24  C23  110.84  3.000
 3UJ  C26  C24  C23  104.46  3.000
 3UJ  H18  C25  H17  107.27  3.000
 3UJ  H18  C25  N40  111.03  3.000
 3UJ  H17  C25  N40  111.41  3.000
 3UJ  H18  C25  C23  113.40  3.000
 3UJ  H17  C25  C23  110.03  3.000
 3UJ  N40  C25  C23  103.76  3.000
 3UJ  H20  C26  H19  107.24  3.000
 3UJ  H20  C26  N40  111.13  3.000
 3UJ  H19  C26  N40  111.61  3.000
 3UJ  H20  C26  C24  110.31  3.000
 3UJ  H19  C26  C24  112.63  3.000
 3UJ  N40  C26  C24  103.99  3.000
 3UJ  H22  C27  H21  107.00  3.000
 3UJ  H22  C27  N39  110.55  3.000
 3UJ  H21  C27  N39  110.42  3.000
 3UJ  H22  C27  C29  110.23  3.000
 3UJ  H21  C27  C29  109.30  3.000
 3UJ  N39  C27  C29  109.32  3.000
 3UJ  H24  C28  H23  107.27  3.000
 3UJ  H24  C28  N39  109.58  3.000
 3UJ  H23  C28  N39  111.90  3.000
 3UJ  H24  C28  C30  109.00  3.000
 3UJ  H23  C28  C30  110.00  3.000
 3UJ  N39  C28  C30  109.04  3.000
 3UJ  H26  C29  H25  107.14  3.000
 3UJ  H26  C29  N41  108.23  3.000
 3UJ  H25  C29  N41  109.54  3.000
 3UJ  H26  C29  C27  108.28  3.000
 3UJ  H25  C29  C27  109.92  3.000
 3UJ  N41  C29  C27  113.50  3.000
 3UJ  H28  C30  H27  106.83  3.000
 3UJ  H28  C30  N41  110.01  3.000
 3UJ  H27  C30  N41  108.56  3.000
 3UJ  H28  C30  C28  109.32  3.000
 3UJ  H27  C30  C28  108.43  3.000
 3UJ  N41  C30  C28  113.46  3.000
 3UJ  H31  C31  H30  107.56  3.000
 3UJ  H31  C31  H29  107.55  3.000
 3UJ  H30  C31  H29  106.85  3.000
 3UJ  H31  C31  C19  111.33  3.000
 3UJ  H30  C31  C19  111.70  3.000
 3UJ  H29  C31  C19  111.60  3.000
 3UJ  H33  C32  H32  107.19  3.000
 3UJ  H33  C32  C36  109.31  3.000
 3UJ  H32  C32  C36  109.82  3.000
 3UJ  H33  C32  C34  110.25  3.000
 3UJ  H32  C32  C34  109.59  3.000
 3UJ  C36  C32  C34  110.62  3.000
 3UJ  H35  C33  H34  106.68  3.000
 3UJ  H35  C33  N38  107.63  3.000
 3UJ  H34  C33  N38  109.62  3.000
 3UJ  H35  C33  C35  110.52  3.000
 3UJ  H34  C33  C35  109.75  3.000
 3UJ  N38  C33  C35  112.46  3.000
 3UJ  H37  C34  H36  106.31  3.000
 3UJ  H37  C34  N40  111.27  3.000
 3UJ  H36  C34  N40  107.88  3.000
 3UJ  H37  C34  C32  109.16  3.000
 3UJ  H36  C34  C32  108.80  3.000
 3UJ  N40  C34  C32  113.16  3.000
 3UJ  C33  N38  C20  126.06  3.000
 3UJ  C20  N38  C13  108.34  3.000
 3UJ  C33  N38  C13  125.32  3.000
 3UJ  C28  N39  C27  111.01  3.000
 3UJ  C28  N39  C21  117.65  3.000
 3UJ  C27  N39  C21  116.40  3.000
 3UJ  C34  N40  C26  114.73  3.000
 3UJ  C26  N40  C25  104.36  3.000
 3UJ  C34  N40  C25  112.87  3.000
 3UJ  C35  N41  C30  113.78  3.000
 3UJ  C35  N41  C29  115.05  3.000
 3UJ  C30  N41  C29  109.74  3.000
 3UJ  H44  N42  C36  117.13  3.000
 3UJ  H44  N42  C22  119.24  3.000
 3UJ  C36  N42  C22  122.44  3.000
 3UJ  N37  C1   C14  180.00  3.000
 3UJ  H39  C35  H38  106.03  3.000
 3UJ  H39  C35  N41  113.90  3.000
 3UJ  H38  C35  N41  108.85  3.000
 3UJ  H39  C35  C33  108.94  3.000
 3UJ  H38  C35  C33  108.96  3.000
 3UJ  N41  C35  C33  110.00  3.000
 3UJ  H41  C36  H40  106.91  3.000
 3UJ  H41  C36  N42  109.17  3.000
 3UJ  H40  C36  N42  110.17  3.000
 3UJ  H41  C36  C32  109.81  3.000
 3UJ  H40  C36  C32  110.03  3.000
 3UJ  N42  C36  C32  110.67  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
 3UJ  CONST_03  C9   C21  C16  C7      0.00   0.0  0
 3UJ  CONST_04  C9   C5   C3   C7      0.00   0.0  0
 3UJ  CONST_05  N38  C20  C15  C6    180.00   0.0  0
 3UJ  CONST_06  C8   C20  C15  C6      0.00   0.0  0
 3UJ  CONST_07  C13  C19  C15  C6    180.00   0.0  0
 3UJ  CONST_08  C8   C4   C2   C6      0.00   0.0  0
 3UJ  CONST_09  C16  C7   C3   C5      0.00   0.0  0
 3UJ  CONST_10  C16  C21  C9   C5      0.00   0.0  0
 3UJ  CONST_11  N38  C20  C8   C4    180.00   0.0  0
 3UJ  CONST_12  C15  C20  C8   C4      0.00   0.0  0
 3UJ  CONST_13  C15  C6   C2   C4      0.00   0.0  0
 3UJ  CONST_14  C17  C16  C7   C3    180.00   0.0  0
 3UJ  CONST_15  C21  C16  C7   C3      0.00   0.0  0
 3UJ  CONST_16  C21  C9   C5   C3      0.00   0.0  0
 3UJ  CONST_17  C20  C8   C4   C2      0.00   0.0  0
 3UJ  CONST_18  C20  C15  C6   C2      0.00   0.0  0
 3UJ  CONST_19  C19  C15  C6   C2    180.00   0.0  0
 3UJ  CONST_20  C13  N38  C20  C8    180.00   0.0  0
 3UJ  CONST_21  C19  C15  C20  C8    180.00   0.0  0
 3UJ  CONST_22  C17  C16  C21  C9    180.00   0.0  0
 3UJ  CONST_23  C18  C11  C14  C10     0.00   0.0  0
 3UJ  CONST_24  C18  C12  C17  C10     0.00   0.0  0
 3UJ  CONST_26  C17  C12  C18  C11     0.00   0.0  0
 3UJ  CONST_27  C17  C10  C14  C11     0.00   0.0  0
 3UJ  CONST_28  C14  C11  C18  C12     0.00   0.0  0
 3UJ  CONST_29  C14  C10  C17  C12     0.00   0.0  0
 3UJ  CONST_31  C15  C20  N38  C13     0.00   0.0  0
 3UJ  CONST_32  C20  C15  C19  C13     0.00   0.0  0
 3UJ  CONST_33  C16  C17  C10  C14   180.00   0.0  0
 3UJ  CONST_34  N38  C13  C19  C15     0.00   0.0  0
 3UJ  CONST_35  C18  C12  C17  C16   180.00   0.0  0
 3UJ  CONST_36  C20  N38  C13  C19     0.00   0.0  0
 3UJ  CONST_37  N38  C20  C15  C19     0.00   0.0  0
 3UJ  CONST_38  N39  C21  C16  C7    180.00   0.0  0
 3UJ  CONST_39  N39  C21  C9   C5    180.00   0.0  0
 3UJ  CONST_40  N39  C21  C16  C17     0.00   0.0  0
 3UJ  CONST_41  C31  C19  C15  C6      0.00   0.0  0
 3UJ  CONST_42  C18  C11  C14  C1    180.00   0.0  0
 3UJ  CONST_43  C17  C10  C14  C1    180.00   0.0  0
 3UJ  CONST_44  C33  N38  C20  C8      0.00   0.0  0
 3UJ  CONST_45  C22  C18  C11  C14   180.00   0.0  0
 3UJ  CONST_46  C33  N38  C20  C15   180.00   0.0  0
 3UJ  CONST_47  C22  C18  C12  C17   180.00   0.0  0
 3UJ  CONST_48  C33  N38  C13  C19   180.00   0.0  0
 3UJ  CONST_49  C31  C19  C15  C20   180.00   0.0  0
 3UJ  CONST_50  N38  C13  C19  C31   180.00   0.0  0
 3UJ  CONST_51  H3   C5   C3   C7    180.00   0.0  0
 3UJ  CONST_52  H4   C4   C2   C6    180.00   0.0  0
 3UJ  CONST_53  H1   C7   C3   C5    180.00   0.0  0
 3UJ  CONST_54  H2   C6   C2   C4    180.00   0.0  0
 3UJ  CONST_55  H8   C9   C5   C3    180.00   0.0  0
 3UJ  CONST_56  H7   C8   C4   C2    180.00   0.0  0
 3UJ  CONST_57  H6   C2   C4   C8    180.00   0.0  0
 3UJ  CONST_58  H5   C3   C5   C9    180.00   0.0  0
 3UJ  CONST_59  H10  C11  C14  C10   180.00   0.0  0
 3UJ  CONST_60  H11  C12  C17  C10   180.00   0.0  0
 3UJ  CONST_61  H9   C10  C14  C11   180.00   0.0  0
 3UJ  CONST_62  H12  C13  C19  C15   180.00   0.0  0
 3UJ  CONST_63  C36  N42  C22  C18   180.00   0.0  0
 3UJ  CONST_64  H44  N42  C22  C18     0.00   0.0  0
 3UJ  CONST_65  O43  C22  N42  C36     0.00   0.0  0
 3UJ  Var_01    C27  N39  C21  C9    112.56  30.0  1
 3UJ  Var_02    C29  C27  N39  C21   163.17  30.0  1
 3UJ  Var_03    C30  C28  N39  C21  -163.59  30.0  1
 3UJ  Var_04    C26  N40  C25  C23    43.88  30.0  1
 3UJ  Var_05    N40  C26  C24  C23    23.30  30.0  1
 3UJ  Var_06    C25  N40  C26  C24   -42.02  30.0  1
 3UJ  Var_07    N40  C25  C23  C24   -27.77  30.0  1
 3UJ  Var_08    C26  C24  C23  C25     2.66  30.0  1
 3UJ  Var_09    C30  N41  C29  C27   -52.70  30.0  1
 3UJ  Var_10    C29  N41  C30  C28    53.01  30.0  1
 3UJ  Var_11    N41  C29  C27  N39    55.92  30.0  1
 3UJ  Var_12    N41  C30  C28  N39   -56.57  30.0  1
 3UJ  Var_13    N42  C22  C18  C11   -27.77  30.0  2
 3UJ  Var_14    C35  C33  N38  C13   -94.74  30.0  2
 3UJ  Var_15    C32  C34  N40  C25   175.37  30.0  1
 3UJ  Var_16    C33  C35  N41  C29   148.13  30.0  3
 3UJ  Var_17    N41  C35  C33  N38   175.55  30.0  1
 3UJ  Var_18    H29  C31  C19  C13   119.62  30.0  2
 3UJ  Var_19    N40  C34  C32  C36  -172.35  30.0  3
 3UJ  Var_20    C32  C36  N42  C22  -168.49  30.0  1
 3UJ  Var_21    N42  C36  C32  C34  -176.14  30.0  1

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
 3UJ  plan-1  C10  0.020
 3UJ  plan-1  C11  0.020
 3UJ  plan-1  C12  0.020
 3UJ  plan-1  C14  0.020
 3UJ  plan-1  C16  0.020
 3UJ  plan-1  C17  0.020
 3UJ  plan-1  C18  0.020
 3UJ  plan-1  C22  0.020
 3UJ  plan-1  N37  0.020
 3UJ  plan-1  H9   0.020
 3UJ  plan-1  H10  0.020
 3UJ  plan-1  H11  0.020
 3UJ  plan-1  C1   0.020
 3UJ  plan-2  C7   0.020
 3UJ  plan-2  C5   0.020
 3UJ  plan-2  C3   0.020
 3UJ  plan-2  C9   0.020
 3UJ  plan-2  C16  0.020
 3UJ  plan-2  C17  0.020
 3UJ  plan-2  C21  0.020
 3UJ  plan-2  N39  0.020
 3UJ  plan-2  H1   0.020
 3UJ  plan-2  H3   0.020
 3UJ  plan-2  H5   0.020
 3UJ  plan-2  H8   0.020
 3UJ  plan-3  C18  0.020
 3UJ  plan-3  C22  0.020
 3UJ  plan-3  N42  0.020
 3UJ  plan-3  O43  0.020
 3UJ  plan-3  H44  0.020
 3UJ  plan-3  C36  0.020
 3UJ  plan-4  C6   0.020
 3UJ  plan-4  C4   0.020
 3UJ  plan-4  C2   0.020
 3UJ  plan-4  C8   0.020
 3UJ  plan-4  C13  0.020
 3UJ  plan-4  C15  0.020
 3UJ  plan-4  C19  0.020
 3UJ  plan-4  C20  0.020
 3UJ  plan-4  C31  0.020
 3UJ  plan-4  C33  0.020
 3UJ  plan-4  N38  0.020
 3UJ  plan-4  H2   0.020
 3UJ  plan-4  H4   0.020
 3UJ  plan-4  H6   0.020
 3UJ  plan-4  H7   0.020
 3UJ  plan-4  H12  0.020

