# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 10:35:28 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@H](O)c3oc4ccccc4n3
#
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
 B4C  B4C  'benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate'  ligand  97  49  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B4C
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
 B4C  C10   C  CR16  0  -0.242    8.0313   0.8728  -4.1949
 B4C  C12   C  CR16  0  -0.242    9.3486   1.2036  -2.2116
 B4C  C21   C  CR16  0  -0.274    1.0913  -8.0659   2.5043
 B4C  C28   C  CH2   0  -0.422   -1.7847   3.6876  -1.4676
 B4C  C26   C  CH2   0  -0.467   -3.0187   1.4811  -1.3795
 B4C  C25   C  CH1   0  -0.093   -3.2735   0.1868  -0.6141
 B4C  C24   C  C     0   0.593   -1.7606  -1.4589   0.4098
 B4C  C23   C  CR16  0  -0.311    0.5792  -6.6465   0.6294
 B4C  C13   C  CR16  0  -0.291    8.4024   0.5096  -1.4698
 B4C  C14   C  C     0   0.565    1.2990  -0.3172   0.1424
 B4C  C19   C  CR16  0  -0.313    1.5669  -5.7083   2.5988
 B4C  C18   C  CR6   0   0.137    1.0690  -5.5332   1.3096
 B4C  C16   C  CH2   0  -0.433   -0.3181  -3.4785   0.9345
 B4C  C15   C  CH1   0  -0.243   -0.3824  -2.1098   0.2740
 B4C  C8    C  CR6   0   0.075    7.2655  -0.0094  -2.0823
 B4C  C7    C  CH2   0  -0.242    6.2312  -0.7334  -1.2758
 B4C  C5    C  CH1   0  -0.183    2.2293   0.5682   0.9714
 B4C  C4    C  CH2   0  -0.472    1.5094   1.8805   1.2851
 B4C  C3    C  CH2   0  -0.419    2.2918   2.8071   2.2077
 B4C  C30   C  CH1   0  -0.074   -4.4349  -0.6466  -1.2089
 B4C  C31   C  CR5   0   0.455   -5.7296   0.0933  -1.0888
 B4C  C2    C  CH2   0  -0.432    1.5175   4.0807   2.5219
 B4C  C9    C  CR16  0  -0.288    7.0877   0.1791  -3.4500
 B4C  C11   C  CR16  0  -0.261    9.1638   1.3866  -3.5759
 B4C  O2    O  O2    0  -0.478    5.2739   0.2464  -0.8529
 B4C  C6    C  C     0   0.768    4.2626  -0.1826  -0.0955
 B4C  O1    O  O     0  -0.514    4.1037  -1.3356   0.2508
 B4C  N2    N  NH1   0  -0.665    3.4465   0.8309   0.2515
 B4C  C1    C  CH2   0  -0.271    2.2868   5.0282   3.4285
 B4C  N1    N  NH2   0  -0.800    1.5103   6.2291   3.7017
 B4C  N3    N  NH1   0  -0.626    0.5990  -1.2145   0.8525
 B4C  C20   C  CR16  0  -0.239    1.5792  -6.9633   3.1936
 B4C  C22   C  CR16  0  -0.240    0.5902  -7.9035   1.2189
 B4C  N4    N  NH1   0  -0.641   -2.0714  -0.6158  -0.5868
 B4C  C29   C  CH2   0  -0.281   -0.7904   4.6148  -0.7867
 B4C  O5    O  OH1   0  -0.648   -4.2025  -1.0318  -2.5290
 B4C  O6    O  O     0  -0.441   -6.1868   0.3624   0.1517
 B4C  C37   C  CR56  0   0.340   -7.3338   1.0645  -0.0487
 B4C  C36   C  CR16  0  -0.339   -8.2045   1.5851   0.8863
 B4C  C35   C  CR16  0  -0.267   -9.3027   2.2588   0.3674
 B4C  C34   C  CR16  0  -0.265   -9.5009   2.3914  -1.0121
 B4C  C33   C  CR16  0  -0.319   -8.6103   1.8565  -1.9308
 B4C  C32   C  CR56  0   0.157   -7.5079   1.1811  -1.4227
 B4C  N6    N  N     0  -0.448   -6.4497   0.5421  -2.0503
 B4C  N5    N  NH2   0  -0.799   -0.6129   5.8408  -1.5502
 B4C  H10   H  HCR6  0   0.258    7.8841   1.0101  -5.2583
 B4C  H12   H  HCR6  0   0.259   10.2307   1.5996  -1.7256
 B4C  H28   H  HCH2  0   0.216   -1.4396   3.4791  -2.4850
 B4C  H28A  H  HCH2  0   0.215   -2.7472   4.2024  -1.5667
 B4C  H27   H  HCH2  0   0.224   -1.0296   1.8550  -0.6345
 B4C  H27A  H  HCH2  0   0.220   -2.3005   2.5921   0.3157
 B4C  H26   H  HCH2  0   0.250   -3.9594   2.0319  -1.4667
 B4C  H26A  H  HCH2  0   0.236   -2.7005   1.2566  -2.4031
 B4C  H25   H  HCH1  0   0.265   -3.5343   0.4328   0.4189
 B4C  H23   H  HCR6  0   0.246    0.1901  -6.5288  -0.3759
 B4C  H13   H  HCR6  0   0.255    8.5530   0.3651  -0.4064
 B4C  H19   H  HCR6  0   0.245    1.9543  -4.8531   3.1412
 B4C  H16   H  HCH2  0   0.257   -1.1244  -4.0957   0.5313
 B4C  H16A  H  HCH2  0   0.246   -0.5008  -3.3892   2.0084
 B4C  H15   H  HCH1  0   0.280   -0.1385  -2.2236  -0.7849
 B4C  H7    H  HCH2  0   0.249    5.7400  -1.5032  -1.8747
 B4C  H7A   H  HCH2  0   0.249    6.6834  -1.2152  -0.4067
 B4C  H5    H  HCH1  0   0.272    2.4676   0.0681   1.9159
 B4C  H4    H  HCH2  0   0.246    1.2797   2.3941   0.3457
 B4C  H4A   H  HCH2  0   0.253    0.5478   1.6397   1.7464
 B4C  H3    H  HCH2  0   0.224    2.5283   2.2789   3.1370
 B4C  H3A   H  HCH2  0   0.224    3.2504   3.0706   1.7516
 B4C  H30   H  HCH1  0   0.295   -4.5142  -1.5629  -0.6139
 B4C  H2    H  HCH2  0   0.217    1.2754   4.5955   1.5851
 B4C  H2A   H  HCH2  0   0.217    0.5613   3.8306   2.9915
 B4C  H9    H  HCR6  0   0.256    6.2086  -0.2251  -3.9380
 B4C  H11   H  HCR6  0   0.259    9.9025   1.9248  -4.1557
 B4C  HN2   H  HNH1  0   0.405    3.5683   1.7302  -0.1881
 B4C  H1    H  HCH2  0   0.213    2.4895   4.5268   4.3789
 B4C  H1A   H  HCH2  0   0.188    3.2679   5.2338   2.9755
 B4C  HN1   H  HNH2  0   0.345    2.0225   6.8262   4.3384
 B4C  HN1A  H  HNH2  0   0.337    1.4156   6.7646   2.8470
 B4C  HN3   H  HNH1  0   0.408    0.7469  -1.2683   1.8491
 B4C  H20   H  HCR6  0   0.253    1.9755  -7.0820   4.1940
 B4C  H22   H  HCR6  0   0.253    0.2126  -8.7584   0.6723
 B4C  HN4   H  HNH1  0   0.402   -1.4253  -0.5242  -1.3562
 B4C  H29   H  HCH2  0   0.188   -1.1143   4.7845   0.2511
 B4C  H29A  H  HCH2  0   0.213    0.1784   4.1108  -0.7213
 B4C  HO5   H  HOH1  0   0.457   -4.4303  -0.3058  -3.1216
 B4C  H36   H  HCR6  0   0.280   -8.0465   1.4801   1.9509
 B4C  H35   H  HCR6  0   0.268  -10.0241   2.6914   1.0475
 B4C  H34   H  HCR6  0   0.264  -10.3731   2.9237  -1.3671
 B4C  H33   H  HCR6  0   0.269   -8.7672   1.9591  -2.9961
 B4C  HN5   H  HNH2  0   0.337   -1.4769   6.3695  -1.5367
 B4C  HN5A  H  HNH2  0   0.345    0.0704   6.4305  -1.0921
 B4C  O3    O  O     0  -0.490    1.1823  -0.1674  -1.0642
 B4C  O4    O  O     0  -0.488   -2.4833  -1.6606   1.3737
 B4C  C17   C  CH2   0  -0.514    1.0233  -4.1688   0.6814
 B4C  H21   H  HCR6  0   0.253    1.1067  -9.0460   2.9634
 B4C  C27   C  CH2   0  -0.423   -1.9856   2.3811  -0.7117
 B4C  H17   H  HCH2  0   0.251    1.8382  -3.5556   1.0729
 B4C  H17A  H  HCH2  0   0.246    1.1847  -4.2508  -0.3969

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
 B4C  C10  C9    aromatic  1.388  0.020  1.388
 B4C  C10  C11   aromatic  1.389  0.020  1.389
 B4C  C12  C13   aromatic  1.388  0.020  1.388
 B4C  C12  C11   aromatic  1.389  0.020  1.389
 B4C  C21  C20   aromatic  1.389  0.020  1.389
 B4C  C21  C22   aromatic  1.389  0.020  1.389
 B4C  C28  C27   single    1.523  0.020  1.523
 B4C  C28  C29   single    1.520  0.020  1.520
 B4C  C27  C26   single    1.524  0.020  1.524
 B4C  C26  C25   single    1.525  0.020  1.525
 B4C  C25  C30   single    1.548  0.020  1.548
 B4C  C25  N4    single    1.446  0.020  1.446
 B4C  C24  C15   single    1.530  0.020  1.530
 B4C  C24  O4    double    1.222  0.020  1.222
 B4C  C24  N4    single    1.342  0.020  1.342
 B4C  C23  C18   aromatic  1.394  0.020  1.394
 B4C  C23  C22   aromatic  1.388  0.020  1.388
 B4C  C13  C8    aromatic  1.392  0.020  1.392
 B4C  C14  C5    single    1.529  0.020  1.529
 B4C  C14  O3    double    1.221  0.020  1.221
 B4C  C14  N3    single    1.341  0.020  1.341
 B4C  C19  C18   aromatic  1.393  0.020  1.393
 B4C  C19  C20   aromatic  1.389  0.020  1.389
 B4C  C18  C17   single    1.503  0.020  1.503
 B4C  C17  C16   single    1.530  0.020  1.530
 B4C  C16  C15   single    1.521  0.020  1.521
 B4C  C15  N3    single    1.449  0.020  1.449
 B4C  C8   C7    single    1.498  0.020  1.498
 B4C  C8   C9    aromatic  1.392  0.020  1.392
 B4C  C7   O2    single    1.434  0.020  1.434
 B4C  C5   C4    single    1.529  0.020  1.529
 B4C  C5   N2    single    1.438  0.020  1.438
 B4C  C4   C3    single    1.524  0.020  1.524
 B4C  C3   C2    single    1.523  0.020  1.523
 B4C  C30  C31   single    1.496  0.020  1.496
 B4C  C30  O5    single    1.395  0.020  1.395
 B4C  C31  O6    aromatic  1.349  0.020  1.349
 B4C  C31  N6    aromatic  1.282  0.020  1.282
 B4C  C2   C1    single    1.520  0.020  1.520
 B4C  O2   C6    single    1.334  0.020  1.334
 B4C  C6   O1    double    1.214  0.020  1.214
 B4C  C6   N2    single    1.347  0.020  1.347
 B4C  C1   N1    single    1.456  0.020  1.456
 B4C  C29  N5    single    1.455  0.020  1.455
 B4C  O6   C37   aromatic  1.360  0.020  1.360
 B4C  C37  C36   aromatic  1.380  0.020  1.380
 B4C  C37  C32   aromatic  1.390  0.020  1.390
 B4C  C36  C35   aromatic  1.389  0.020  1.389
 B4C  C35  C34   aromatic  1.400  0.020  1.400
 B4C  C34  C33   aromatic  1.387  0.020  1.387
 B4C  C33  C32   aromatic  1.389  0.020  1.389
 B4C  C32  N6    aromatic  1.386  0.020  1.386
 B4C  C10  H10   single    0.930  0.020  1.080
 B4C  C12  H12   single    0.930  0.020  1.080
 B4C  C21  H21   single    0.930  0.020  1.080
 B4C  C28  H28   single    0.970  0.020  1.090
 B4C  C28  H28A  single    0.970  0.020  1.090
 B4C  C27  H27   single    0.970  0.020  1.090
 B4C  C27  H27A  single    0.970  0.020  1.090
 B4C  C26  H26   single    0.970  0.020  1.090
 B4C  C26  H26A  single    0.970  0.020  1.090
 B4C  C25  H25   single    0.970  0.020  1.090
 B4C  C23  H23   single    0.930  0.020  1.080
 B4C  C13  H13   single    0.930  0.020  1.080
 B4C  C19  H19   single    0.930  0.020  1.080
 B4C  C17  H17   single    0.970  0.020  1.090
 B4C  C17  H17A  single    0.970  0.020  1.090
 B4C  C16  H16   single    0.970  0.020  1.090
 B4C  C16  H16A  single    0.970  0.020  1.090
 B4C  C15  H15   single    0.970  0.020  1.090
 B4C  C7   H7    single    0.970  0.020  1.090
 B4C  C7   H7A   single    0.970  0.020  1.090
 B4C  C5   H5    single    0.970  0.020  1.090
 B4C  C4   H4    single    0.970  0.020  1.090
 B4C  C4   H4A   single    0.970  0.020  1.090
 B4C  C3   H3    single    0.970  0.020  1.090
 B4C  C3   H3A   single    0.970  0.020  1.090
 B4C  C30  H30   single    0.970  0.020  1.090
 B4C  C2   H2    single    0.970  0.020  1.090
 B4C  C2   H2A   single    0.970  0.020  1.090
 B4C  C9   H9    single    0.930  0.020  1.080
 B4C  C11  H11   single    0.930  0.020  1.080
 B4C  N2   HN2   single    0.860  0.020  1.020
 B4C  C1   H1    single    0.970  0.020  1.090
 B4C  C1   H1A   single    0.970  0.020  1.090
 B4C  N1   HN1   single    0.890  0.020  1.040
 B4C  N1   HN1A  single    0.890  0.020  1.040
 B4C  N3   HN3   single    0.860  0.020  1.020
 B4C  C20  H20   single    0.930  0.020  1.080
 B4C  C22  H22   single    0.930  0.020  1.080
 B4C  N4   HN4   single    0.860  0.020  1.020
 B4C  C29  H29   single    0.970  0.020  1.090
 B4C  C29  H29A  single    0.970  0.020  1.090
 B4C  O5   HO5   single    0.850  0.020  0.980
 B4C  C36  H36   single    0.930  0.020  1.080
 B4C  C35  H35   single    0.930  0.020  1.080
 B4C  C34  H34   single    0.930  0.020  1.080
 B4C  C33  H33   single    0.930  0.020  1.080
 B4C  N5   HN5   single    0.890  0.020  1.040
 B4C  N5   HN5A  single    0.890  0.020  1.040

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
 B4C  H10   C10  C11  120.12  3.000
 B4C  H10   C10  C9   119.89  3.000
 B4C  C11   C10  C9   120.00  3.000
 B4C  H12   C12  C11  120.09  3.000
 B4C  H12   C12  C13  119.91  3.000
 B4C  C11   C12  C13  120.00  3.000
 B4C  H21   C21  C22  120.23  3.000
 B4C  H21   C21  C20  120.22  3.000
 B4C  C22   C21  C20  119.55  3.000
 B4C  H28A  C28  H28  106.40  3.000
 B4C  H28A  C28  C29  109.17  3.000
 B4C  H28   C28  C29  109.04  3.000
 B4C  H28A  C28  C27  109.39  3.000
 B4C  H28   C28  C27  109.85  3.000
 B4C  C29   C28  C27  112.78  3.000
 B4C  H26A  C26  H26  106.18  3.000
 B4C  H26A  C26  C25  110.10  3.000
 B4C  H26   C26  C25  108.89  3.000
 B4C  H26A  C26  C27  109.48  3.000
 B4C  H26   C26  C27  108.69  3.000
 B4C  C25   C26  C27  113.23  3.000
 B4C  H25   C25  N4   107.78  3.000
 B4C  H25   C25  C30  107.76  3.000
 B4C  N4    C25  C30  109.40  3.000
 B4C  H25   C25  C26  108.85  3.000
 B4C  N4    C25  C26  109.98  3.000
 B4C  C30   C25  C26  112.91  3.000
 B4C  N4    C24  O4   123.56  3.000
 B4C  N4    C24  C15  114.20  3.000
 B4C  O4    C24  C15  122.19  3.000
 B4C  H23   C23  C22  119.65  3.000
 B4C  H23   C23  C18  119.47  3.000
 B4C  C22   C23  C18  120.88  3.000
 B4C  H13   C13  C8   119.71  3.000
 B4C  H13   C13  C12  119.75  3.000
 B4C  C8    C13  C12  120.54  3.000
 B4C  N3    C14  O3   123.72  3.000
 B4C  N3    C14  C5   114.71  3.000
 B4C  O3    C14  C5   121.52  3.000
 B4C  H19   C19  C20  119.68  3.000
 B4C  H19   C19  C18  119.44  3.000
 B4C  C20   C19  C18  120.87  3.000
 B4C  C17   C18  C19  120.79  3.000
 B4C  C17   C18  C23  120.70  3.000
 B4C  C19   C18  C23  118.49  3.000
 B4C  H16A  C16  H16  106.58  3.000
 B4C  H16A  C16  C15  110.25  3.000
 B4C  H16   C16  C15  108.47  3.000
 B4C  H16A  C16  C17  110.24  3.000
 B4C  H16   C16  C17  109.34  3.000
 B4C  C15   C16  C17  111.80  3.000
 B4C  H15   C15  N3   107.46  3.000
 B4C  H15   C15  C16  108.52  3.000
 B4C  N3    C15  C16  110.73  3.000
 B4C  H15   C15  C24  109.35  3.000
 B4C  N3    C15  C24  108.17  3.000
 B4C  C16   C15  C24  112.48  3.000
 B4C  C9    C8   C7   120.41  3.000
 B4C  C9    C8   C13  119.09  3.000
 B4C  C7    C8   C13  120.48  3.000
 B4C  H7A   C7   H7   108.17  3.000
 B4C  H7A   C7   O2   110.08  3.000
 B4C  H7    C7   O2   110.07  3.000
 B4C  H7A   C7   C8   110.85  3.000
 B4C  H7    C7   C8   110.85  3.000
 B4C  O2    C7   C8   106.83  3.000
 B4C  H5    C5   N2   109.33  3.000
 B4C  H5    C5   C4   108.51  3.000
 B4C  N2    C5   C4   110.14  3.000
 B4C  H5    C5   C14  109.61  3.000
 B4C  N2    C5   C14  110.45  3.000
 B4C  C4    C5   C14  108.77  3.000
 B4C  H4A   C4   H4   106.31  3.000
 B4C  H4A   C4   C3   109.27  3.000
 B4C  H4    C4   C3   110.00  3.000
 B4C  H4A   C4   C5   108.15  3.000
 B4C  H4    C4   C5   108.98  3.000
 B4C  C3    C4   C5   113.84  3.000
 B4C  H3A   C3   H3   106.31  3.000
 B4C  H3A   C3   C2   109.27  3.000
 B4C  H3    C3   C2   109.76  3.000
 B4C  H3A   C3   C4   110.13  3.000
 B4C  H3    C3   C4   109.36  3.000
 B4C  C2    C3   C4   111.85  3.000
 B4C  H30   C30  O5   107.16  3.000
 B4C  H30   C30  C31  107.91  3.000
 B4C  O5    C30  C31  110.90  3.000
 B4C  H30   C30  C25  107.21  3.000
 B4C  O5    C30  C25  112.78  3.000
 B4C  C31   C30  C25  110.62  3.000
 B4C  N6    C31  O6   115.42  3.000
 B4C  N6    C31  C30  126.79  3.000
 B4C  O6    C31  C30  117.76  3.000
 B4C  H2A   C2   H2   106.33  3.000
 B4C  H2A   C2   C1   109.19  3.000
 B4C  H2    C2   C1   109.20  3.000
 B4C  H2A   C2   C3   109.98  3.000
 B4C  H2    C2   C3   109.19  3.000
 B4C  C1    C2   C3   112.76  3.000
 B4C  H9    C9   C8   119.71  3.000
 B4C  H9    C9   C10  119.75  3.000
 B4C  C8    C9   C10  120.54  3.000
 B4C  H11   C11  C12  120.06  3.000
 B4C  H11   C11  C10  120.11  3.000
 B4C  C12   C11  C10  119.83  3.000
 B4C  C6    O2   C7   116.99  3.000
 B4C  N2    C6   O1   124.18  3.000
 B4C  N2    C6   O2   111.32  3.000
 B4C  O1    C6   O2   124.50  3.000
 B4C  HN2   N2   C6   119.05  3.000
 B4C  HN2   N2   C5   118.90  3.000
 B4C  C6    N2   C5   120.29  3.000
 B4C  H1A   C1   H1   106.16  3.000
 B4C  H1A   C1   N1   113.50  3.000
 B4C  H1    C1   N1   108.30  3.000
 B4C  H1A   C1   C2   108.80  3.000
 B4C  H1    C1   C2   109.05  3.000
 B4C  N1    C1   C2   110.86  3.000
 B4C  HN1A  N1   HN1  105.44  3.000
 B4C  HN1A  N1   C1   109.12  3.000
 B4C  HN1   N1   C1   109.56  3.000
 B4C  HN3   N3   C15  117.43  3.000
 B4C  HN3   N3   C14  118.82  3.000
 B4C  C15   N3   C14  123.74  3.000
 B4C  H20   C20  C19  119.87  3.000
 B4C  H20   C20  C21  120.01  3.000
 B4C  C19   C20  C21  120.11  3.000
 B4C  H22   C22  C23  119.86  3.000
 B4C  H22   C22  C21  120.04  3.000
 B4C  C23   C22  C21  120.10  3.000
 B4C  HN4   N4   C24  118.37  3.000
 B4C  HN4   N4   C25  117.89  3.000
 B4C  C24   N4   C25  123.73  3.000
 B4C  H29A  C29  H29  105.98  3.000
 B4C  H29A  C29  N5   108.15  3.000
 B4C  H29   C29  N5   113.63  3.000
 B4C  H29A  C29  C28  108.97  3.000
 B4C  H29   C29  C28  108.90  3.000
 B4C  N5    C29  C28  111.01  3.000
 B4C  HO5   O5   C30  109.53  3.000
 B4C  C37   O6   C31  104.68  3.000
 B4C  C32   C37  C36  124.00  3.000
 B4C  C32   C37  O6   107.14  3.000
 B4C  C36   C37  O6   128.86  3.000
 B4C  H36   C36  C35  122.04  3.000
 B4C  H36   C36  C37  122.57  3.000
 B4C  C35   C36  C37  115.39  3.000
 B4C  H35   C35  C34  119.16  3.000
 B4C  H35   C35  C36  119.10  3.000
 B4C  C34   C35  C36  121.74  3.000
 B4C  H34   C34  C33  119.35  3.000
 B4C  H34   C34  C35  118.96  3.000
 B4C  C33   C34  C35  121.69  3.000
 B4C  H33   C33  C32  121.43  3.000
 B4C  H33   C33  C34  121.52  3.000
 B4C  C32   C33  C34  117.05  3.000
 B4C  N6    C32  C33  131.63  3.000
 B4C  N6    C32  C37  108.25  3.000
 B4C  C33   C32  C37  120.12  3.000
 B4C  C32   N6   C31  104.51  3.000
 B4C  HN5A  N5   HN5  105.40  3.000
 B4C  HN5A  N5   C29  109.62  3.000
 B4C  HN5   N5   C29  109.19  3.000
 B4C  H17A  C17  H17  106.58  3.000
 B4C  H17A  C17  C16  109.05  3.000
 B4C  H17   C17  C16  109.97  3.000
 B4C  H17A  C17  C18  109.86  3.000
 B4C  H17   C17  C18  109.70  3.000
 B4C  C16   C17  C18  111.54  3.000
 B4C  H27A  C27  H27  106.12  3.000
 B4C  H27A  C27  C26  109.26  3.000
 B4C  H27   C27  C26  109.83  3.000
 B4C  H27A  C27  C28  109.78  3.000
 B4C  H27   C27  C28  109.41  3.000
 B4C  C26   C27  C28  112.25  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
 B4C  CONST_01  C13  C8   C9   C10     0.00   0.0  0
 B4C  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 B4C  CONST_03  C9   C8   C13  C12     0.00   0.0  0
 B4C  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 B4C  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 B4C  CONST_06  C18  C23  C22  C21     0.00   0.0  0
 B4C  CONST_07  C20  C19  C18  C23     0.00   0.0  0
 B4C  CONST_08  C20  C21  C22  C23     0.00   0.0  0
 B4C  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 B4C  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 B4C  CONST_11  C11  C12  C13  C8      0.00   0.0  0
 B4C  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 B4C  CONST_13  C36  C37  O6   C31   180.00   0.0  0
 B4C  CONST_14  C32  C37  O6   C31     0.00   0.0  0
 B4C  CONST_15  C37  C32  N6   C31     0.00   0.0  0
 B4C  CONST_16  C33  C32  N6   C31   180.00   0.0  0
 B4C  CONST_17  C32  N6   C31  O6      0.00   0.0  0
 B4C  CONST_18  C35  C36  C37  O6    180.00   0.0  0
 B4C  CONST_19  C33  C32  C37  O6    180.00   0.0  0
 B4C  CONST_20  N6   C32  C37  O6      0.00   0.0  0
 B4C  CONST_21  N6   C31  O6   C37     0.00   0.0  0
 B4C  CONST_22  C34  C35  C36  C37     0.00   0.0  0
 B4C  CONST_23  C34  C33  C32  C37     0.00   0.0  0
 B4C  CONST_24  C33  C32  C37  C36     0.00   0.0  0
 B4C  CONST_25  N6   C32  C37  C36   180.00   0.0  0
 B4C  CONST_26  C33  C34  C35  C36     0.00   0.0  0
 B4C  CONST_27  C32  C37  C36  C35     0.00   0.0  0
 B4C  CONST_28  C32  C33  C34  C35     0.00   0.0  0
 B4C  CONST_29  N6   C32  C33  C34   180.00   0.0  0
 B4C  CONST_30  C7   C8   C9   C10   180.00   0.0  0
 B4C  CONST_31  C7   C8   C13  C12   180.00   0.0  0
 B4C  CONST_32  C22  C23  C18  C17   180.00   0.0  0
 B4C  CONST_33  C20  C19  C18  C17   180.00   0.0  0
 B4C  CONST_34  C37  O6   C31  C30   180.00   0.0  0
 B4C  CONST_35  C32  N6   C31  C30   180.00   0.0  0
 B4C  CONST_36  H12  C12  C11  C10   180.00   0.0  0
 B4C  CONST_37  H10  C10  C11  C12   180.00   0.0  0
 B4C  CONST_38  H19  C19  C20  C21   180.00   0.0  0
 B4C  CONST_39  H23  C23  C22  C21   180.00   0.0  0
 B4C  CONST_40  H21  C21  C22  C23   180.00   0.0  0
 B4C  CONST_41  H11  C11  C12  C13   180.00   0.0  0
 B4C  CONST_42  H9   C9   C8   C13   180.00   0.0  0
 B4C  CONST_43  H22  C22  C23  C18   180.00   0.0  0
 B4C  CONST_44  H20  C20  C19  C18   180.00   0.0  0
 B4C  CONST_45  H13  C13  C8   C9    180.00   0.0  0
 B4C  CONST_46  H36  C36  C37  O6      0.00   0.0  0
 B4C  CONST_47  H35  C35  C36  C37   180.00   0.0  0
 B4C  CONST_48  H33  C33  C32  C37   180.00   0.0  0
 B4C  CONST_49  H34  C34  C35  C36   180.00   0.0  0
 B4C  CONST_50  C15  C24  N4   C25   180.00   0.0  0
 B4C  CONST_51  O4   C24  N4   C25     0.00   0.0  0
 B4C  CONST_52  C5   C14  N3   C15   180.00   0.0  0
 B4C  CONST_53  O3   C14  N3   C15     0.00   0.0  0
 B4C  CONST_54  HN4  N4   C24  C15     0.00   0.0  0
 B4C  CONST_55  HN3  N3   C14  C5      0.00   0.0  0
 B4C  Var_01    C16  C17  C18  C23    86.09  30.0  2
 B4C  Var_02    O2   C7   C8   C13    90.97  30.0  2
 B4C  Var_03    C15  C16  C17  C18  -178.69  30.0  3
 B4C  Var_04    C25  C26  C27  C28  -177.98  30.0  3
 B4C  Var_05    N5   C29  C28  C27   179.16  30.0  3
 B4C  Var_06    C29  C28  C27  C26   178.09  30.0  1
 B4C  Var_07    O1   C6   O2   C7     -0.15  30.0  3
 B4C  Var_08    C2   C3   C4   C5   -178.36  30.0  3
 B4C  Var_09    O2   C6   N2   C5    174.60  30.0  1
 B4C  Var_10    C1   C2   C3   C4   -179.32  30.0  3
 B4C  Var_11    N1   C1   C2   C3   -179.99  30.0  3
 B4C  Var_12    HN5  N5   C29  C28    66.51  30.0  3
 B4C  Var_13    HN1  N1   C1   C2    177.51  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B4C  chir_01  C25  C26  C30  N4   negativ
 B4C  chir_02  C15  N3   C24  C16  positiv
 B4C  chir_03  C5   N2   C4   C14  negativ
 B4C  chir_04  C30  C25  C31  O5   negativ

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
 B4C  plan-1  C10  0.020
 B4C  plan-1  C12  0.020
 B4C  plan-1  C13  0.020
 B4C  plan-1  C8   0.020
 B4C  plan-1  C7   0.020
 B4C  plan-1  C9   0.020
 B4C  plan-1  C11  0.020
 B4C  plan-1  H10  0.020
 B4C  plan-1  H12  0.020
 B4C  plan-1  H13  0.020
 B4C  plan-1  H9   0.020
 B4C  plan-1  H11  0.020
 B4C  plan-2  O2   0.020
 B4C  plan-2  C6   0.020
 B4C  plan-2  O1   0.020
 B4C  plan-2  N2   0.020
 B4C  plan-3  C21  0.020
 B4C  plan-3  C23  0.020
 B4C  plan-3  C19  0.020
 B4C  plan-3  C18  0.020
 B4C  plan-3  C20  0.020
 B4C  plan-3  C22  0.020
 B4C  plan-3  H23  0.020
 B4C  plan-3  H19  0.020
 B4C  plan-3  H20  0.020
 B4C  plan-3  H22  0.020
 B4C  plan-3  C17  0.020
 B4C  plan-3  H21  0.020
 B4C  plan-4  C30  0.020
 B4C  plan-4  C31  0.020
 B4C  plan-4  O6   0.020
 B4C  plan-4  C37  0.020
 B4C  plan-4  C36  0.020
 B4C  plan-4  C35  0.020
 B4C  plan-4  C34  0.020
 B4C  plan-4  C33  0.020
 B4C  plan-4  C32  0.020
 B4C  plan-4  N6   0.020
 B4C  plan-4  H36  0.020
 B4C  plan-4  H35  0.020
 B4C  plan-4  H34  0.020
 B4C  plan-4  H33  0.020
 B4C  plan-5  C25  0.020
 B4C  plan-5  C24  0.020
 B4C  plan-5  C15  0.020
 B4C  plan-5  N4   0.020
 B4C  plan-5  HN4  0.020
 B4C  plan-5  O4   0.020
 B4C  plan-6  C14  0.020
 B4C  plan-6  C15  0.020
 B4C  plan-6  C5   0.020
 B4C  plan-6  N3   0.020
 B4C  plan-6  HN3  0.020
 B4C  plan-6  O3   0.020

