# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 20:41:20 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2
#
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
 481  481  4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide  ligand  81  44  .  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_481
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
 481  O34  O  O     0  -0.460   1.6599  -4.9447  -0.0659
 481  C32  C  C     0   0.532   1.5888  -3.7285  -0.0176
 481  C33  C  CR6   0  -0.059   2.8213  -2.8879   0.0126
 481  C39  C  CR16  0  -0.299   2.8808  -1.6128   0.5754
 481  C38  C  CR16  0  -0.307   4.0639  -0.8948   0.5706
 481  C37  C  CR6   0   0.202   5.2322  -1.4115   0.0037
 481  C40  C  CT    0  -0.175   6.5067  -0.5780   0.0070
 481  C43  C  CH3   0  -0.668   7.6757  -1.3011  -0.6614
 481  C42  C  CH3   0  -0.650   6.2550   0.7373  -0.7439
 481  C41  C  CH3   0  -0.633   6.8980  -0.2636   1.4574
 481  C36  C  CR16  0  -0.327   5.1636  -2.6915  -0.5420
 481  C35  C  CR16  0  -0.241   3.9844  -3.4210  -0.5315
 481  N31  N  NH1   0  -0.760   0.4163  -3.0420  -0.0145
 481  C13  C  CR6   0   0.426  -0.8937  -3.5336  -0.0457
 481  C12  C  CR16  0  -0.415  -1.9136  -2.5799  -0.0472
 481  C14  C  CR16  0  -0.328  -1.2279  -4.8873  -0.0803
 481  C15  C  CR16  0  -0.223  -2.5676  -5.2488  -0.1282
 481  C16  C  CR16  0  -0.351  -3.5768  -4.3040  -0.1399
 481  C11  C  CR6   0   0.074  -3.2543  -2.9464  -0.0887
 481  C3   C  CR6   0   0.177  -4.2952  -1.8966  -0.0795
 481  N2   N  N     0  -0.487  -3.8633  -0.6262  -0.3229
 481  C4   C  CR16  0  -0.045  -5.5977  -2.1865   0.1791
 481  N6   N  N     0  -0.483  -6.4927  -1.1459   0.1651
 481  C5   C  CR56  0   0.403  -6.0989   0.1387  -0.0826
 481  N9   N  N     0  -0.460  -7.1077   0.9812  -0.0382
 481  C8   C  CR15  0  -0.203  -8.1869   0.2140   0.2463
 481  C7   C  CR15  0  -0.101  -7.8383  -1.1081   0.3793
 481  C1   C  CR6   0   0.465  -4.7080   0.3603  -0.3223
 481  N10  N  NH1   0  -0.777  -4.3338   1.6497  -0.5308
 481  C17  C  CR6   0   0.366  -3.0480   2.1614  -0.6661
 481  C20  C  CR16  0  -0.338  -2.8334   3.4868  -0.2771
 481  C21  C  CR16  0  -0.264  -1.5777   4.0559  -0.3758
 481  C22  C  CR6   0  -0.086  -0.4959   3.3083  -0.8312
 481  C19  C  CR16  0  -0.256  -0.7231   2.0043  -1.2599
 481  C18  C  CR16  0  -0.286  -1.9810   1.4311  -1.1936
 481  C23  C  C     0   0.515   0.8488   3.9441  -0.9519
 481  O24  O  O     0  -0.491   0.9591   5.0344  -1.4999
 481  N25  N  NT    0  -0.455   1.9048   3.2492  -0.4761
 481  C30  C  CH2   0  -0.314   3.2671   3.6675  -0.7539
 481  C29  C  CH2   0  -0.283   4.0295   3.9497   0.5278
 481  N28  N  NT    0  -0.410   3.9815   2.8059   1.4164
 481  C44  C  CH3   0  -0.518   4.7687   3.0176   2.6095
 481  C27  C  CH2   0  -0.288   2.6107   2.4636   1.7256
 481  C26  C  CH2   0  -0.320   1.8329   2.1419   0.4603
 481  H1   H  HCR6  0   0.257   2.0148  -1.1731   1.0570
 481  H2   H  HCR6  0   0.274   4.0718   0.0939   1.0143
 481  H3   H  HCH3  0   0.231   7.4711  -1.5371  -1.7073
 481  H4   H  HCH3  0   0.239   8.5588  -0.6605  -0.6411
 481  H5   H  HCH3  0   0.231   7.9335  -2.2295  -0.1486
 481  H6   H  HCH3  0   0.250   5.4867   1.3435  -0.2606
 481  H7   H  HCH3  0   0.225   7.1721   1.3296  -0.7689
 481  H8   H  HCH3  0   0.224   5.9478   0.5538  -1.7753
 481  H9   H  HCH3  0   0.229   7.1051  -1.1764   2.0188
 481  H10  H  HCH3  0   0.228   7.7982   0.3542   1.4781
 481  H11  H  HCH3  0   0.235   6.1133   0.2840   1.9802
 481  H12  H  HCR6  0   0.258   6.0374  -3.1447  -0.9887
 481  H13  H  HCR6  0   0.259   3.9718  -4.4120  -0.9656
 481  H14  H  HNH1  0   0.408   0.4835  -2.0373  -0.0608
 481  H15  H  HCR6  0   0.264  -1.6625  -1.5268  -0.0070
 481  H16  H  HCR6  0   0.285  -0.4708  -5.6519  -0.0804
 481  H17  H  HCR6  0   0.262  -2.8214  -6.3000  -0.1687
 481  H18  H  HCR6  0   0.251  -4.6050  -4.6331  -0.2054
 481  H19  H  HCR6  0   0.309  -5.9911  -3.1627   0.4117
 481  H20  H  HCR5  0   0.266  -9.1750   0.6361   0.3453
 481  H21  H  HCR5  0   0.308  -8.4132  -1.9913   0.5991
 481  H22  H  HNH1  0   0.418  -5.0660   2.3303  -0.3860
 481  H23  H  HCR6  0   0.273  -3.6562   4.0717   0.1167
 481  H24  H  HCR6  0   0.263  -1.4373   5.0832  -0.0653
 481  H25  H  HCR6  0   0.269   0.0903   1.4172  -1.6691
 481  H26  H  HCR6  0   0.278  -2.1259   0.4254  -1.5520
 481  H27  H  HCH2  0   0.245   3.7670   2.8639  -1.3048
 481  H28  H  HCH2  0   0.267   3.2585   4.5507  -1.3864
 481  H29  H  HCH2  0   0.245   5.0706   4.1628   0.2750
 481  H30  H  HCH2  0   0.206   3.6184   4.8556   1.0058
 481  H32  H  HCH3  0   0.233   4.7368   2.1273   3.2387
 481  H33  H  HCH3  0   0.236   5.8097   3.2006   2.3410
 481  H34  H  HCH3  0   0.201   4.4185   3.8689   3.2127
 481  H35  H  HCH2  0   0.246   2.5958   1.5826   2.3727
 481  H36  H  HCH2  0   0.213   2.0938   3.2729   2.2707
 481  H37  H  HCH2  0   0.278   0.8027   1.9287   0.7296
 481  H38  H  HCH2  0   0.237   2.2475   1.2451  -0.0109

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
 481  C44  N28  single    1.445  0.020  1.445
 481  N28  C27  single    1.446  0.020  1.446
 481  N28  C29  single    1.449  0.020  1.449
 481  C27  C26  single    1.520  0.020  1.520
 481  C29  C30  single    1.518  0.020  1.518
 481  C26  N25  single    1.452  0.020  1.452
 481  C30  N25  single    1.452  0.020  1.452
 481  N25  C23  single    1.351  0.020  1.351
 481  C23  O24  double    1.225  0.020  1.225
 481  C23  C22  single    1.492  0.020  1.492
 481  C19  C22  aromatic  1.391  0.020  1.391
 481  C19  C18  aromatic  1.384  0.020  1.384
 481  C22  C21  aromatic  1.392  0.020  1.392
 481  C18  C17  aromatic  1.397  0.020  1.397
 481  C21  C20  aromatic  1.382  0.020  1.382
 481  C17  C20  aromatic  1.398  0.020  1.398
 481  C17  N10  single    1.390  0.020  1.390
 481  N10  C1   single    1.359  0.020  1.359
 481  C1   N2   aromatic  1.299  0.020  1.299
 481  C1   C5   aromatic  1.429  0.020  1.429
 481  N9   C5   aromatic  1.315  0.020  1.315
 481  N9   C8   aromatic  1.354  0.020  1.354
 481  N2   C3   aromatic  1.364  0.020  1.364
 481  C5   N6   aromatic  1.366  0.020  1.366
 481  C8   C7   aromatic  1.374  0.020  1.374
 481  C3   C11  single    1.478  0.020  1.478
 481  C3   C4   aromatic  1.359  0.020  1.359
 481  N6   C7   aromatic  1.363  0.020  1.363
 481  N6   C4   aromatic  1.373  0.020  1.373
 481  C16  C11  aromatic  1.396  0.020  1.396
 481  C16  C15  aromatic  1.382  0.020  1.382
 481  C11  C12  aromatic  1.391  0.020  1.391
 481  C15  C14  aromatic  1.388  0.020  1.388
 481  C12  C13  aromatic  1.396  0.020  1.396
 481  C14  C13  aromatic  1.395  0.020  1.395
 481  C13  N31  single    1.400  0.020  1.400
 481  N31  C32  single    1.359  0.020  1.359
 481  C32  O34  double    1.219  0.020  1.219
 481  C32  C33  single    1.492  0.020  1.492
 481  C39  C33  aromatic  1.395  0.020  1.395
 481  C39  C38  aromatic  1.384  0.020  1.384
 481  C33  C35  aromatic  1.390  0.020  1.390
 481  C38  C37  aromatic  1.398  0.020  1.398
 481  C35  C36  aromatic  1.387  0.020  1.387
 481  C37  C36  aromatic  1.393  0.020  1.393
 481  C37  C40  single    1.523  0.020  1.523
 481  C42  C40  single    1.535  0.020  1.535
 481  C40  C41  single    1.535  0.020  1.535
 481  C40  C43  single    1.528  0.020  1.528
 481  C39  H1   single    0.930  0.020  1.080
 481  C38  H2   single    0.930  0.020  1.080
 481  C43  H3   single    0.970  0.020  1.090
 481  C43  H4   single    0.970  0.020  1.090
 481  C43  H5   single    0.970  0.020  1.090
 481  C42  H6   single    0.970  0.020  1.090
 481  C42  H7   single    0.970  0.020  1.090
 481  C42  H8   single    0.970  0.020  1.090
 481  C41  H9   single    0.970  0.020  1.090
 481  C41  H10  single    0.970  0.020  1.090
 481  C41  H11  single    0.970  0.020  1.090
 481  C36  H12  single    0.930  0.020  1.080
 481  C35  H13  single    0.930  0.020  1.080
 481  N31  H14  single    0.860  0.020  1.020
 481  C12  H15  single    0.930  0.020  1.080
 481  C14  H16  single    0.930  0.020  1.080
 481  C15  H17  single    0.930  0.020  1.080
 481  C16  H18  single    0.930  0.020  1.080
 481  C4   H19  single    0.930  0.020  1.080
 481  C8   H20  single    0.930  0.020  1.080
 481  C7   H21  single    0.930  0.020  1.080
 481  N10  H22  single    0.860  0.020  1.020
 481  C20  H23  single    0.930  0.020  1.080
 481  C21  H24  single    0.930  0.020  1.080
 481  C19  H25  single    0.930  0.020  1.080
 481  C18  H26  single    0.930  0.020  1.080
 481  C30  H27  single    0.970  0.020  1.090
 481  C30  H28  single    0.970  0.020  1.090
 481  C29  H29  single    0.970  0.020  1.090
 481  C29  H30  single    0.970  0.020  1.090
 481  C44  H32  single    0.970  0.020  1.090
 481  C44  H33  single    0.970  0.020  1.090
 481  C44  H34  single    0.970  0.020  1.090
 481  C27  H35  single    0.970  0.020  1.090
 481  C27  H36  single    0.970  0.020  1.090
 481  C26  H37  single    0.970  0.020  1.090
 481  C26  H38  single    0.970  0.020  1.090

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
 481  N31  C32  C33  115.35  3.000
 481  C33  C32  O34  120.97  3.000
 481  N31  C32  O34  123.67  3.000
 481  C35  C33  C39  118.21  3.000
 481  C35  C33  C32  117.84  3.000
 481  C39  C33  C32  123.93  3.000
 481  H1   C39  C38  118.29  3.000
 481  H1   C39  C33  121.07  3.000
 481  C38  C39  C33  120.61  3.000
 481  H2   C38  C37  119.82  3.000
 481  H2   C38  C39  118.56  3.000
 481  C37  C38  C39  121.61  3.000
 481  C36  C37  C40  123.02  3.000
 481  C40  C37  C38  119.76  3.000
 481  C36  C37  C38  117.22  3.000
 481  C41  C40  C42  109.17  3.000
 481  C41  C40  C43  108.37  3.000
 481  C42  C40  C43  108.47  3.000
 481  C43  C40  C37  112.35  3.000
 481  C41  C40  C37  109.12  3.000
 481  C42  C40  C37  109.31  3.000
 481  H5   C43  H4   107.42  3.000
 481  H5   C43  H3   108.09  3.000
 481  H4   C43  H3   107.25  3.000
 481  H5   C43  C40  112.18  3.000
 481  H4   C43  C40  109.46  3.000
 481  H3   C43  C40  112.21  3.000
 481  H8   C42  H7   107.81  3.000
 481  H8   C42  H6   108.27  3.000
 481  H7   C42  H6   107.46  3.000
 481  H8   C42  C40  111.36  3.000
 481  H7   C42  C40  109.77  3.000
 481  H6   C42  C40  112.01  3.000
 481  H11  C41  H10  107.46  3.000
 481  H11  C41  H9   108.06  3.000
 481  H10  C41  H9   107.88  3.000
 481  H11  C41  C40  111.87  3.000
 481  H10  C41  C40  110.12  3.000
 481  H9   C41  C40  111.29  3.000
 481  H12  C36  C35  118.03  3.000
 481  H12  C36  C37  120.48  3.000
 481  C35  C36  C37  121.48  3.000
 481  H13  C35  C36  119.26  3.000
 481  H13  C35  C33  119.90  3.000
 481  C36  C35  C33  120.84  3.000
 481  H14  N31  C13  114.30  3.000
 481  H14  N31  C32  116.48  3.000
 481  C13  N31  C32  129.07  3.000
 481  C14  C13  C12  119.20  3.000
 481  C14  C13  N31  124.45  3.000
 481  C12  C13  N31  116.35  3.000
 481  H15  C12  C11  118.74  3.000
 481  H15  C12  C13  119.65  3.000
 481  C11  C12  C13  121.62  3.000
 481  H16  C14  C15  119.59  3.000
 481  H16  C14  C13  121.41  3.000
 481  C15  C14  C13  118.99  3.000
 481  H17  C15  C16  119.49  3.000
 481  H17  C15  C14  118.72  3.000
 481  C16  C15  C14  121.78  3.000
 481  H18  C16  C11  121.17  3.000
 481  H18  C16  C15  119.11  3.000
 481  C11  C16  C15  119.71  3.000
 481  C3   C11  C16  121.87  3.000
 481  C16  C11  C12  118.69  3.000
 481  C3   C11  C12  119.44  3.000
 481  C4   C3   N2   122.42  3.000
 481  C4   C3   C11  121.63  3.000
 481  N2   C3   C11  115.94  3.000
 481  C1   N2   C3   120.10  3.000
 481  H19  C4   N6   116.80  3.000
 481  H19  C4   C3   125.73  3.000
 481  N6   C4   C3   117.47  3.000
 481  C7   N6   C5   106.68  3.000
 481  C7   N6   C4   131.54  3.000
 481  C5   N6   C4   121.78  3.000
 481  C1   C5   N9   130.77  3.000
 481  N9   C5   N6   112.04  3.000
 481  C1   C5   N6   117.18  3.000
 481  C8   N9   C5   104.80  3.000
 481  H20  C8   C7   126.87  3.000
 481  H20  C8   N9   121.83  3.000
 481  C7   C8   N9   111.30  3.000
 481  H21  C7   C8   132.36  3.000
 481  H21  C7   N6   122.45  3.000
 481  C8   C7   N6   105.19  3.000
 481  N10  C1   C5   116.17  3.000
 481  C5   C1   N2   121.03  3.000
 481  N10  C1   N2   122.80  3.000
 481  H22  N10  C17  115.87  3.000
 481  H22  N10  C1   114.70  3.000
 481  C17  N10  C1   128.22  3.000
 481  C18  C17  C20  118.92  3.000
 481  C20  C17  N10  117.63  3.000
 481  C18  C17  N10  123.43  3.000
 481  H23  C20  C21  119.57  3.000
 481  H23  C20  C17  119.76  3.000
 481  C21  C20  C17  120.66  3.000
 481  H24  C21  C22  120.20  3.000
 481  H24  C21  C20  119.22  3.000
 481  C22  C21  C20  120.56  3.000
 481  C23  C22  C19  121.44  3.000
 481  C19  C22  C21  118.52  3.000
 481  C23  C22  C21  119.87  3.000
 481  H25  C19  C18  118.43  3.000
 481  H25  C19  C22  120.11  3.000
 481  C18  C19  C22  121.46  3.000
 481  H26  C18  C19  119.53  3.000
 481  H26  C18  C17  120.73  3.000
 481  C19  C18  C17  119.73  3.000
 481  N25  C23  O24  123.02  3.000
 481  O24  C23  C22  119.77  3.000
 481  N25  C23  C22  117.18  3.000
 481  C26  N25  C30  112.93  3.000
 481  C30  N25  C23  121.19  3.000
 481  C26  N25  C23  125.51  3.000
 481  H28  C30  H27  107.90  3.000
 481  H28  C30  C29  110.15  3.000
 481  H27  C30  C29  109.39  3.000
 481  H28  C30  N25  109.77  3.000
 481  H27  C30  N25  108.25  3.000
 481  C29  C30  N25  111.30  3.000
 481  H30  C29  H29  107.16  3.000
 481  H30  C29  N28  111.71  3.000
 481  H29  C29  N28  109.12  3.000
 481  H30  C29  C30  109.34  3.000
 481  H29  C29  C30  108.64  3.000
 481  N28  C29  C30  110.76  3.000
 481  C27  N28  C44  112.00  3.000
 481  C27  N28  C29  110.44  3.000
 481  C44  N28  C29  111.88  3.000
 481  H34  C44  H33  108.00  3.000
 481  H34  C44  H32  107.81  3.000
 481  H33  C44  H32  107.88  3.000
 481  H34  C44  N28  113.11  3.000
 481  H33  C44  N28  109.95  3.000
 481  H32  C44  N28  109.92  3.000
 481  H36  C27  H35  106.98  3.000
 481  H36  C27  C26  109.06  3.000
 481  H35  C27  C26  108.37  3.000
 481  H36  C27  N28  112.07  3.000
 481  H35  C27  N28  109.28  3.000
 481  C26  C27  N28  110.93  3.000
 481  H38  C26  H37  107.77  3.000
 481  H38  C26  C27  109.76  3.000
 481  H37  C26  C27  108.70  3.000
 481  H38  C26  N25  109.17  3.000
 481  H37  C26  N25  110.89  3.000
 481  C27  C26  N25  110.49  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
 481  CONST_01  C37  C38  C39  C33     0.00   0.0  0
 481  CONST_02  C37  C36  C35  C33     0.00   0.0  0
 481  CONST_03  C36  C35  C33  C39     0.00   0.0  0
 481  CONST_04  C36  C37  C38  C39     0.00   0.0  0
 481  CONST_05  C35  C33  C39  C38     0.00   0.0  0
 481  CONST_06  C35  C36  C37  C38     0.00   0.0  0
 481  CONST_07  C3   C11  C12  C13   180.00   0.0  0
 481  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 481  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 481  CONST_10  N2   C3   C11  C12     0.00   0.0  0
 481  CONST_11  C4   C3   C11  C12   180.00   0.0  0
 481  CONST_12  C15  C16  C11  C12     0.00   0.0  0
 481  CONST_13  C15  C14  C13  C12     0.00   0.0  0
 481  CONST_14  C11  C16  C15  C14     0.00   0.0  0
 481  CONST_15  C11  C12  C13  C14     0.00   0.0  0
 481  CONST_16  C3   C11  C16  C15   180.00   0.0  0
 481  CONST_17  N2   C3   C11  C16   180.00   0.0  0
 481  CONST_18  C4   C3   C11  C16     0.00   0.0  0
 481  CONST_19  C1   N2   C3   C11   180.00   0.0  0
 481  CONST_20  N6   C4   C3   C11   180.00   0.0  0
 481  CONST_21  C5   C1   N2   C3      0.00   0.0  0
 481  CONST_22  C5   N6   C4   C3      0.00   0.0  0
 481  CONST_23  C7   N6   C4   C3    180.00   0.0  0
 481  CONST_24  N9   C5   C1   N2    180.00   0.0  0
 481  CONST_25  N6   C5   C1   N2      0.00   0.0  0
 481  CONST_26  N6   C4   C3   N2      0.00   0.0  0
 481  CONST_27  C1   N2   C3   C4      0.00   0.0  0
 481  CONST_28  C1   C5   N6   C4      0.00   0.0  0
 481  CONST_29  N9   C5   N6   C4    180.00   0.0  0
 481  CONST_30  C8   C7   N6   C4    180.00   0.0  0
 481  CONST_31  C8   N9   C5   N6      0.00   0.0  0
 481  CONST_32  N9   C8   C7   N6      0.00   0.0  0
 481  CONST_33  C7   C8   N9   C5      0.00   0.0  0
 481  CONST_34  C8   C7   N6   C5      0.00   0.0  0
 481  CONST_35  C7   N6   C5   N9      0.00   0.0  0
 481  CONST_36  C1   C5   N9   C8    180.00   0.0  0
 481  CONST_37  C1   C5   N6   C7    180.00   0.0  0
 481  CONST_38  C22  C19  C18  C17     0.00   0.0  0
 481  CONST_39  C22  C21  C20  C17     0.00   0.0  0
 481  CONST_40  C19  C22  C21  C20     0.00   0.0  0
 481  CONST_41  C19  C18  C17  C20     0.00   0.0  0
 481  CONST_42  C18  C19  C22  C21     0.00   0.0  0
 481  CONST_43  C18  C17  C20  C21     0.00   0.0  0
 481  CONST_44  C38  C39  C33  C32   180.00   0.0  0
 481  CONST_45  C36  C35  C33  C32   180.00   0.0  0
 481  CONST_46  C40  C37  C38  C39   180.00   0.0  0
 481  CONST_47  C35  C36  C37  C40   180.00   0.0  0
 481  CONST_48  C11  C12  C13  N31   180.00   0.0  0
 481  CONST_49  C15  C14  C13  N31   180.00   0.0  0
 481  CONST_50  N10  C1   N2   C3    180.00   0.0  0
 481  CONST_51  N10  C1   C5   N6    180.00   0.0  0
 481  CONST_52  N10  C1   C5   N9      0.00   0.0  0
 481  CONST_53  C19  C18  C17  N10   180.00   0.0  0
 481  CONST_54  C21  C20  C17  N10   180.00   0.0  0
 481  CONST_55  C23  C22  C21  C20   180.00   0.0  0
 481  CONST_56  C23  C22  C19  C18   180.00   0.0  0
 481  CONST_58  C30  N25  C23  C22   180.00   0.0  0
 481  CONST_59  H2   C38  C39  C33   180.00   0.0  0
 481  CONST_60  H12  C36  C35  C33   180.00   0.0  0
 481  CONST_61  H13  C35  C33  C39   180.00   0.0  0
 481  CONST_62  H1   C39  C38  C37   180.00   0.0  0
 481  CONST_63  H17  C15  C14  C13   180.00   0.0  0
 481  CONST_64  H18  C16  C11  C12   180.00   0.0  0
 481  CONST_65  H16  C14  C13  C12   180.00   0.0  0
 481  CONST_66  H15  C12  C13  C14   180.00   0.0  0
 481  CONST_67  H19  C4   C3   C11     0.00   0.0  0
 481  CONST_68  H21  C7   N6   C4      0.00   0.0  0
 481  CONST_69  H20  C8   C7   N6    180.00   0.0  0
 481  CONST_70  H25  C19  C18  C17   180.00   0.0  0
 481  CONST_71  H24  C21  C20  C17   180.00   0.0  0
 481  CONST_72  H26  C18  C17  C20   180.00   0.0  0
 481  CONST_73  H23  C20  C21  C22   180.00   0.0  0
 481  CONST_74  C13  N31  C32  C33   180.00   0.0  0
 481  CONST_76  C30  N25  C23  O24     0.00   0.0  0
 481  CONST_77  C12  C13  N31  C32   180.00   0.0  0
 481  CONST_78  C14  C13  N31  C32     0.00   0.0  0
 481  CONST_79  H14  N31  C13  C12     0.00   0.0  0
 481  CONST_80  C13  N31  C32  O34     0.00   0.0  0
 481  Var_01    N28  C27  C26  N25   -55.91  30.0  1
 481  Var_02    N28  C29  C30  N25    54.61  30.0  1
 481  Var_03    C27  N28  C29  C30   -58.07  30.0  1
 481  Var_04    C27  C26  N25  C30    53.07  30.0  1
 481  Var_05    C26  C27  N28  C29    58.96  30.0  1
 481  Var_06    C26  N25  C30  C29   -52.74  30.0  1
 481  Var_07    C17  N10  C1   N2     -5.61  30.0  2
 481  Var_08    C18  C17  N10  C1     29.83  30.0  2
 481  Var_09    N25  C23  C22  C21   134.57  30.0  2
 481  Var_10    C39  C33  C32  O34  -153.74  30.0  2
 481  Var_11    C42  C40  C37  C38   -59.20  30.0  2
 481  Var_12    H32  C44  N28  C29  -178.16  30.0  3
 481  Var_13    H6   C42  C40  C37    62.20  30.0  3
 481  Var_14    H9   C41  C40  C37    61.74  30.0  3
 481  Var_15    H3   C43  C40  C37    60.55  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
 481  plan-1  C32  0.020
 481  plan-1  C33  0.020
 481  plan-1  C39  0.020
 481  plan-1  C38  0.020
 481  plan-1  C37  0.020
 481  plan-1  C40  0.020
 481  plan-1  C36  0.020
 481  plan-1  C35  0.020
 481  plan-1  H1   0.020
 481  plan-1  H2   0.020
 481  plan-1  H12  0.020
 481  plan-1  H13  0.020
 481  plan-2  N31  0.020
 481  plan-2  C13  0.020
 481  plan-2  C12  0.020
 481  plan-2  C14  0.020
 481  plan-2  C15  0.020
 481  plan-2  C16  0.020
 481  plan-2  C11  0.020
 481  plan-2  C3   0.020
 481  plan-2  H15  0.020
 481  plan-2  H16  0.020
 481  plan-2  H17  0.020
 481  plan-2  H18  0.020
 481  plan-3  N10  0.020
 481  plan-3  C17  0.020
 481  plan-3  C20  0.020
 481  plan-3  C21  0.020
 481  plan-3  C22  0.020
 481  plan-3  C19  0.020
 481  plan-3  C18  0.020
 481  plan-3  C23  0.020
 481  plan-3  H23  0.020
 481  plan-3  H24  0.020
 481  plan-3  H25  0.020
 481  plan-3  H26  0.020
 481  plan-4  C11  0.020
 481  plan-4  C3   0.020
 481  plan-4  N2   0.020
 481  plan-4  C4   0.020
 481  plan-4  N6   0.020
 481  plan-4  C5   0.020
 481  plan-4  N9   0.020
 481  plan-4  C8   0.020
 481  plan-4  C7   0.020
 481  plan-4  C1   0.020
 481  plan-4  N10  0.020
 481  plan-4  H19  0.020
 481  plan-4  H20  0.020
 481  plan-4  H21  0.020
 481  plan-5  C22  0.020
 481  plan-5  C23  0.020
 481  plan-5  O24  0.020
 481  plan-5  N25  0.020
 481  plan-5  C30  0.020
 481  plan-5  C26  0.020
 481  plan-6  O34  0.020
 481  plan-6  C32  0.020
 481  plan-6  C33  0.020
 481  plan-6  N31  0.020
 481  plan-6  C13  0.020
 481  plan-6  H14  0.020

