# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 12:50:46 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1
#
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
 B3C  B3C  'benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate'  ligand  107  56  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B3C
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
 B3C  C10   C  CH2   0  -0.515   -0.7757   3.2894   0.7653
 B3C  C12   C  CH2   0  -0.300    1.3078   2.5424  -0.1556
 B3C  C21   C  CR16  0  -0.240    7.4264   2.5046   2.9533
 B3C  C26   C  C     0   0.764    2.9073  -1.9952  -1.0232
 B3C  C24   C  CR16  0  -0.312    6.5227  -0.1126   3.0511
 B3C  C23   C  CR16  0  -0.240    7.3956   0.3568   4.0237
 B3C  C14   C  C     0   0.591    1.2397   0.2853   0.9323
 B3C  C19   C  CR6   0   0.135    6.0908   0.7164   2.0182
 B3C  C17   C  CH2   0  -0.417    3.6701   0.4614   1.4406
 B3C  C16   C  CH1   0  -0.235    2.6410  -0.0340   0.4179
 B3C  C7    C  C     0   0.585   -1.6503   0.9353   0.4779
 B3C  C5    C  CH1   0  -0.111   -3.6339  -0.4729   0.8928
 B3C  C4    C  CH2   0  -0.436   -3.3335  -1.9259   1.2685
 B3C  C3    C  CH2   0  -0.442   -2.1514  -2.5009   0.4980
 B3C  C30   C  CR6   0   0.067    2.5996  -5.4814  -1.9072
 B3C  C31   C  CR16  0  -0.300    1.5453  -6.0853  -2.5831
 B3C  C2    C  CH2   0  -0.423   -1.7681  -3.9029   0.9518
 B3C  O     O  O     0  -0.484   -1.6503   0.7855  -0.7335
 B3C  C     C  CH2   0  -0.280   -0.5772  -4.4472   0.1773
 B3C  O46   O  OH1   0  -0.648   -4.9233   0.0654   2.9037
 B3C  C45   C  CH1   0  -0.075   -4.9476   0.0551   1.5071
 B3C  C47   C  CR5   0   0.459   -6.1237  -0.7206   1.0027
 B3C  O51   O  O     0  -0.441   -6.4138  -0.6331  -0.3117
 B3C  C50   C  CR56  0   0.340   -7.4891  -1.4473  -0.4817
 B3C  C52   C  CR16  0  -0.339   -8.1950  -1.7194  -1.6354
 B3C  C53   C  CR16  0  -0.267   -9.2597  -2.5993  -1.4883
 B3C  C54   C  CR16  0  -0.265   -9.5834  -3.1636  -0.2488
 B3C  C55   C  CR16  0  -0.319   -8.8581  -2.8709   0.8964
 B3C  C49   C  CR56  0   0.155   -7.7919  -1.9908   0.7612
 B3C  N48   N  N     0  -0.445   -6.8847  -1.4941   1.6850
 B3C  N6    N  NH1   0  -0.633   -2.5625   0.4063   1.3061
 B3C  C9    C  CR15  0  -0.227   -0.6053   1.8202   1.1568
 B3C  N13   N  NR5   0  -0.473    0.7210   1.4904   0.6564
 B3C  C11   C  CR15  0   0.059    0.1132   3.4579  -0.4586
 B3C  O36   O  O2    0  -0.485    0.4532   4.8048  -0.6233
 B3C  C37   C  CH2   0  -0.225    1.1606   5.0706  -1.8212
 B3C  C38   C  CR6   0   0.070    1.3253   6.5548  -1.9450
 B3C  C44   C  CR16  0  -0.284    2.4939   7.1814  -1.5301
 B3C  C43   C  CR16  0  -0.290    2.6249   8.5622  -1.6036
 B3C  C41   C  CR6   0   0.089    1.5908   9.3557  -2.0917
 B3C  CL    C  CH3   0  -0.723    1.7405  10.8450  -2.2004
 B3C  C40   C  CR16  0  -0.284    0.4174   8.7229  -2.5029
 B3C  C39   C  CR16  0  -0.278    0.2860   7.3454  -2.4296
 B3C  O15   O  O     0  -0.484    0.6343  -0.5302   1.6144
 B3C  C22   C  CR16  0  -0.273    7.8503   1.6685   3.9782
 B3C  C20   C  CR16  0  -0.311    6.5533   2.0303   1.9833
 B3C  N25   N  NH1   0  -0.650    2.7423  -1.4531   0.1998
 B3C  O27   O  O     0  -0.515    3.1525  -1.3803  -2.0408
 B3C  O28   O  O2    0  -0.477    2.7749  -3.3233  -0.9663
 B3C  C29   C  CH2   0  -0.232    2.9582  -4.0524  -2.1825
 B3C  C35   C  CR16  0  -0.276    3.3192  -6.2245  -0.9728
 B3C  C34   C  CR16  0  -0.247    2.9862  -7.5464  -0.7193
 B3C  C33   C  CR16  0  -0.265    1.9333  -8.1448  -1.4031
 B3C  C32   C  CR16  0  -0.244    1.2148  -7.4130  -2.3376
 B3C  N     N  NH2   0  -0.806   -0.1825  -5.7609   0.6647
 B3C  H10   H  HCH2  0   0.276   -1.8145   3.5620   0.5815
 B3C  H10A  H  HCH2  0   0.268   -0.4004   3.9200   1.5745
 B3C  H12   H  HCH2  0   0.251    2.0712   3.0970   0.4004
 B3C  H12A  H  HCH2  0   0.267    1.7630   2.1441  -1.0625
 B3C  H24   H  HCR6  0   0.246    6.1742  -1.1383   3.0928
 B3C  H23   H  HCR6  0   0.253    7.7253  -0.3042   4.8152
 B3C  H17   H  HCH2  0   0.248    3.4904  -0.0334   2.3999
 B3C  H17A  H  HCH2  0   0.255    3.5174   1.5306   1.6133
 B3C  H16   H  HCH1  0   0.278    2.8318   0.4567  -0.5364
 B3C  H5    H  HCH1  0   0.269   -3.7168  -0.3912  -0.1928
 B3C  H4    H  HCH2  0   0.226   -3.1342  -1.9924   2.3438
 B3C  H4A   H  HCH2  0   0.237   -4.2167  -2.5449   1.0829
 B3C  H3    H  HCH2  0   0.211   -2.3923  -2.5132  -0.5701
 B3C  H3A   H  HCH2  0   0.251   -1.2837  -1.8488   0.6137
 B3C  H31   H  HCR6  0   0.256    0.9744  -5.5142  -3.3056
 B3C  H2    H  HCH2  0   0.209   -1.5211  -3.8791   2.0195
 B3C  H2A   H  HCH2  0   0.211   -2.6155  -4.5874   0.8456
 B3C  H     H  HCH2  0   0.207   -0.8499  -4.5463  -0.8776
 B3C  HA    H  HCH2  0   0.191    0.2349  -3.7069   0.2097
 B3C  HO46  H  HOH1  0   0.459   -5.0645  -0.8297   3.2337
 B3C  H45   H  HCH1  0   0.296   -5.0639   1.0952   1.1843
 B3C  H52   H  HCR6  0   0.280   -7.9422  -1.2800  -2.5906
 B3C  H53   H  HCR6  0   0.268   -9.8546  -2.8540  -2.3553
 B3C  H54   H  HCR6  0   0.264  -10.4217  -3.8443  -0.1866
 B3C  H55   H  HCR6  0   0.269   -9.1094  -3.3081   1.8534
 B3C  HN6   H  HNH1  0   0.399   -2.4148   0.5049   2.2989
 B3C  H9    H  HCR5  0   0.289   -0.6468   1.7001   2.2417
 B3C  H11   H  HCR5  0   0.231   -0.4019   3.0812  -1.3515
 B3C  H37   H  HCH2  0   0.224    2.1441   4.5846  -1.8128
 B3C  H37A  H  HCH2  0   0.221    0.6089   4.6711  -2.6825
 B3C  H44   H  HCR6  0   0.249    3.3154   6.5880  -1.1452
 B3C  H43   H  HCR6  0   0.248    3.5457   9.0276  -1.2725
 B3C  HL    H  HCH3  0   0.249    1.9744  11.1398  -3.2253
 B3C  HLA   H  HCH3  0   0.244    0.8230  11.3620  -1.9189
 B3C  HLB   H  HCH3  0   0.244    2.5447  11.2133  -1.5645
 B3C  H40   H  HCR6  0   0.247   -0.4055   9.3151  -2.8861
 B3C  H39   H  HCR6  0   0.249   -0.6347   6.8789  -2.7605
 B3C  H22   H  HCR6  0   0.253    8.5317   2.0359   4.7348
 B3C  H20   H  HCR6  0   0.245    6.2275   2.6890   1.1863
 B3C  HN25  H  HNH1  0   0.398    2.4503  -2.0551   0.9552
 B3C  H29   H  HCH2  0   0.249    3.9987  -3.9683  -2.5066
 B3C  H29A  H  HCH2  0   0.250    2.3265  -3.6464  -2.9742
 B3C  H35   H  HCR6  0   0.255    4.1467  -5.7701  -0.4411
 B3C  H34   H  HCR6  0   0.260    3.5490  -8.1139   0.0103
 B3C  H33   H  HCR6  0   0.260    1.6749  -9.1770  -1.2054
 B3C  H32   H  HCR6  0   0.259    0.3916  -7.8709  -2.8703
 B3C  HN    H  HNH2  0   0.354    0.5751  -6.1141   0.0935
 B3C  HNA   H  HNH2  0   0.333    0.2003  -5.6685   1.5979
 B3C  C18   C  CH2   0  -0.512    5.1106   0.2198   0.9927
 B3C  H21   H  HCR6  0   0.253    7.7779   3.5275   2.9063
 B3C  H18   H  HCH2  0   0.247    5.2852   0.7237   0.0382
 B3C  H18A  H  HCH2  0   0.251    5.2646  -0.8474   0.8204

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
 B3C  C10  C9    single    1.530  0.020  1.530
 B3C  C10  C11   single    1.522  0.020  1.522
 B3C  C12  N13   single    1.453  0.020  1.453
 B3C  C12  C11   single    1.535  0.020  1.535
 B3C  C21  C22   aromatic  1.389  0.020  1.389
 B3C  C21  C20   aromatic  1.389  0.020  1.389
 B3C  C26  N25   single    1.348  0.020  1.348
 B3C  C26  O27   double    1.214  0.020  1.214
 B3C  C26  O28   single    1.336  0.020  1.336
 B3C  C24  C23   aromatic  1.389  0.020  1.389
 B3C  C24  C19   aromatic  1.393  0.020  1.393
 B3C  C23  C22   aromatic  1.389  0.020  1.389
 B3C  C14  C16   single    1.527  0.020  1.527
 B3C  C14  N13   single    1.341  0.020  1.341
 B3C  C14  O15   double    1.223  0.020  1.223
 B3C  C19  C18   single    1.503  0.020  1.503
 B3C  C19  C20   aromatic  1.393  0.020  1.393
 B3C  C18  C17   single    1.528  0.020  1.528
 B3C  C17  C16   single    1.533  0.020  1.533
 B3C  C16  N25   single    1.439  0.020  1.439
 B3C  C7   O     double    1.221  0.020  1.221
 B3C  C7   N6    single    1.341  0.020  1.341
 B3C  C7   C9    single    1.528  0.020  1.528
 B3C  C5   C4    single    1.530  0.020  1.530
 B3C  C5   C45   single    1.543  0.020  1.543
 B3C  C5   N6    single    1.446  0.020  1.446
 B3C  C4   C3    single    1.524  0.020  1.524
 B3C  C3   C2    single    1.523  0.020  1.523
 B3C  C30  C31   aromatic  1.390  0.020  1.390
 B3C  C30  C29   single    1.499  0.020  1.499
 B3C  C30  C35   aromatic  1.394  0.020  1.394
 B3C  C31  C32   aromatic  1.390  0.020  1.390
 B3C  C2   C     single    1.521  0.020  1.521
 B3C  C    N     single    1.456  0.020  1.456
 B3C  O46  C45   single    1.397  0.020  1.397
 B3C  C45  C47   single    1.496  0.020  1.496
 B3C  C47  O51   aromatic  1.349  0.020  1.349
 B3C  C47  N48   aromatic  1.282  0.020  1.282
 B3C  O51  C50   aromatic  1.359  0.020  1.359
 B3C  C50  C52   aromatic  1.380  0.020  1.380
 B3C  C50  C49   aromatic  1.390  0.020  1.390
 B3C  C52  C53   aromatic  1.389  0.020  1.389
 B3C  C53  C54   aromatic  1.400  0.020  1.400
 B3C  C54  C55   aromatic  1.387  0.020  1.387
 B3C  C55  C49   aromatic  1.389  0.020  1.389
 B3C  C49  N48   aromatic  1.387  0.020  1.387
 B3C  C9   N13   single    1.455  0.020  1.455
 B3C  C11  O36   single    1.399  0.020  1.399
 B3C  O36  C37   single    1.416  0.020  1.416
 B3C  C37  C38   single    1.498  0.020  1.498
 B3C  C38  C44   aromatic  1.389  0.020  1.389
 B3C  C38  C39   aromatic  1.393  0.020  1.393
 B3C  C44  C43   aromatic  1.389  0.020  1.389
 B3C  C43  C41   aromatic  1.392  0.020  1.392
 B3C  C41  CL    single    1.501  0.020  1.501
 B3C  C41  C40   aromatic  1.395  0.020  1.395
 B3C  C40  C39   aromatic  1.386  0.020  1.386
 B3C  O28  C29   single    1.430  0.020  1.430
 B3C  C35  C34   aromatic  1.387  0.020  1.387
 B3C  C34  C33   aromatic  1.391  0.020  1.391
 B3C  C33  C32   aromatic  1.387  0.020  1.387
 B3C  C10  H10   single    0.970  0.020  1.090
 B3C  C10  H10A  single    0.970  0.020  1.090
 B3C  C12  H12   single    0.970  0.020  1.090
 B3C  C12  H12A  single    0.970  0.020  1.090
 B3C  C21  H21   single    0.930  0.020  1.080
 B3C  C24  H24   single    0.930  0.020  1.080
 B3C  C23  H23   single    0.930  0.020  1.080
 B3C  C18  H18   single    0.970  0.020  1.090
 B3C  C18  H18A  single    0.970  0.020  1.090
 B3C  C17  H17   single    0.970  0.020  1.090
 B3C  C17  H17A  single    0.970  0.020  1.090
 B3C  C16  H16   single    0.970  0.020  1.090
 B3C  C5   H5    single    0.970  0.020  1.090
 B3C  C4   H4    single    0.970  0.020  1.090
 B3C  C4   H4A   single    0.970  0.020  1.090
 B3C  C3   H3    single    0.970  0.020  1.090
 B3C  C3   H3A   single    0.970  0.020  1.090
 B3C  C31  H31   single    0.930  0.020  1.080
 B3C  C2   H2    single    0.970  0.020  1.090
 B3C  C2   H2A   single    0.970  0.020  1.090
 B3C  C    H     single    0.970  0.020  1.090
 B3C  C    HA    single    0.970  0.020  1.090
 B3C  O46  HO46  single    0.850  0.020  0.980
 B3C  C45  H45   single    0.970  0.020  1.090
 B3C  C52  H52   single    0.930  0.020  1.080
 B3C  C53  H53   single    0.930  0.020  1.080
 B3C  C54  H54   single    0.930  0.020  1.080
 B3C  C55  H55   single    0.930  0.020  1.080
 B3C  N6   HN6   single    0.860  0.020  1.020
 B3C  C9   H9    single    0.970  0.020  1.090
 B3C  C11  H11   single    0.970  0.020  1.090
 B3C  C37  H37   single    0.970  0.020  1.090
 B3C  C37  H37A  single    0.970  0.020  1.090
 B3C  C44  H44   single    0.930  0.020  1.080
 B3C  C43  H43   single    0.930  0.020  1.080
 B3C  CL   HL    single    0.970  0.020  1.090
 B3C  CL   HLA   single    0.970  0.020  1.090
 B3C  CL   HLB   single    0.970  0.020  1.090
 B3C  C40  H40   single    0.930  0.020  1.080
 B3C  C39  H39   single    0.930  0.020  1.080
 B3C  C22  H22   single    0.930  0.020  1.080
 B3C  C20  H20   single    0.930  0.020  1.080
 B3C  N25  HN25  single    0.860  0.020  1.020
 B3C  C29  H29   single    0.970  0.020  1.090
 B3C  C29  H29A  single    0.970  0.020  1.090
 B3C  C35  H35   single    0.930  0.020  1.080
 B3C  C34  H34   single    0.930  0.020  1.080
 B3C  C33  H33   single    0.930  0.020  1.080
 B3C  C32  H32   single    0.930  0.020  1.080
 B3C  N    HN    single    0.890  0.020  1.040
 B3C  N    HNA   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
 B3C  H10A  C10  H10  107.94  3.000
 B3C  H10A  C10  C11  109.34  3.000
 B3C  H10   C10  C11  113.18  3.000
 B3C  H10A  C10  C9   109.06  3.000
 B3C  H10   C10  C9   112.93  3.000
 B3C  C11   C10  C9   104.30  3.000
 B3C  H12A  C12  H12  108.44  3.000
 B3C  H12A  C12  C11  112.25  3.000
 B3C  H12   C12  C11  109.91  3.000
 B3C  H12A  C12  N13  111.66  3.000
 B3C  H12   C12  N13  111.37  3.000
 B3C  C11   C12  N13  103.17  3.000
 B3C  H21   C21  C20  119.78  3.000
 B3C  H21   C21  C22  120.11  3.000
 B3C  C20   C21  C22  120.11  3.000
 B3C  O28   C26  O27  124.01  3.000
 B3C  O28   C26  N25  110.43  3.000
 B3C  O27   C26  N25  125.56  3.000
 B3C  H24   C24  C19  119.47  3.000
 B3C  H24   C24  C23  119.66  3.000
 B3C  C19   C24  C23  120.87  3.000
 B3C  H23   C23  C22  120.06  3.000
 B3C  H23   C23  C24  119.81  3.000
 B3C  C22   C23  C24  120.13  3.000
 B3C  O15   C14  N13  121.50  3.000
 B3C  O15   C14  C16  120.18  3.000
 B3C  N13   C14  C16  118.28  3.000
 B3C  C20   C19  C18  120.73  3.000
 B3C  C20   C19  C24  118.48  3.000
 B3C  C18   C19  C24  120.76  3.000
 B3C  H17A  C17  H17  106.30  3.000
 B3C  H17A  C17  C16  109.11  3.000
 B3C  H17   C17  C16  109.18  3.000
 B3C  H17A  C17  C18  109.42  3.000
 B3C  H17   C17  C18  109.90  3.000
 B3C  C16   C17  C18  112.72  3.000
 B3C  H16   C16  N25  107.39  3.000
 B3C  H16   C16  C17  108.73  3.000
 B3C  N25   C16  C17  111.86  3.000
 B3C  H16   C16  C14  111.20  3.000
 B3C  N25   C16  C14  108.78  3.000
 B3C  C17   C16  C14  108.90  3.000
 B3C  C9    C7   N6   114.79  3.000
 B3C  C9    C7   O    120.79  3.000
 B3C  N6    C7   O    124.37  3.000
 B3C  H5    C5   N6   107.15  3.000
 B3C  H5    C5   C45  107.79  3.000
 B3C  N6    C5   C45  107.99  3.000
 B3C  H5    C5   C4   109.27  3.000
 B3C  N6    C5   C4   111.20  3.000
 B3C  C45   C5   C4   113.21  3.000
 B3C  H4A   C4   H4   106.20  3.000
 B3C  H4A   C4   C3   109.08  3.000
 B3C  H4    C4   C3   109.41  3.000
 B3C  H4A   C4   C5   109.69  3.000
 B3C  H4    C4   C5   109.53  3.000
 B3C  C3    C4   C5   112.73  3.000
 B3C  H3A   C3   H3   106.56  3.000
 B3C  H3A   C3   C2   108.56  3.000
 B3C  H3    C3   C2   109.62  3.000
 B3C  H3A   C3   C4   109.73  3.000
 B3C  H3    C3   C4   109.07  3.000
 B3C  C2    C3   C4   113.08  3.000
 B3C  C35   C30  C29  120.52  3.000
 B3C  C35   C30  C31  119.06  3.000
 B3C  C29   C30  C31  120.42  3.000
 B3C  H31   C31  C32  119.73  3.000
 B3C  H31   C31  C30  119.65  3.000
 B3C  C32   C31  C30  120.62  3.000
 B3C  H2A   C2   H2   106.41  3.000
 B3C  H2A   C2   C    109.44  3.000
 B3C  H2    C2   C    109.11  3.000
 B3C  H2A   C2   C3   110.61  3.000
 B3C  H2    C2   C3   109.09  3.000
 B3C  C     C2   C3   112.01  3.000
 B3C  HA    C    H    105.87  3.000
 B3C  HA    C    N    113.43  3.000
 B3C  H     C    N    107.98  3.000
 B3C  HA    C    C2   108.80  3.000
 B3C  H     C    C2   109.16  3.000
 B3C  N     C    C2   111.39  3.000
 B3C  HO46  O46  C45  109.43  3.000
 B3C  H45   C45  C47  108.03  3.000
 B3C  H45   C45  O46  106.83  3.000
 B3C  C47   C45  O46  110.76  3.000
 B3C  H45   C45  C5   107.34  3.000
 B3C  C47   C45  C5   110.95  3.000
 B3C  O46   C45  C5   112.69  3.000
 B3C  N48   C47  O51  115.47  3.000
 B3C  N48   C47  C45  126.87  3.000
 B3C  O51   C47  C45  117.64  3.000
 B3C  C50   O51  C47  104.66  3.000
 B3C  C49   C50  C52  124.00  3.000
 B3C  C49   C50  O51  107.14  3.000
 B3C  C52   C50  O51  128.86  3.000
 B3C  H52   C52  C53  122.01  3.000
 B3C  H52   C52  C50  122.61  3.000
 B3C  C53   C52  C50  115.38  3.000
 B3C  H53   C53  C54  119.18  3.000
 B3C  H53   C53  C52  119.07  3.000
 B3C  C54   C53  C52  121.76  3.000
 B3C  H54   C54  C55  119.38  3.000
 B3C  H54   C54  C53  118.93  3.000
 B3C  C55   C54  C53  121.68  3.000
 B3C  H55   C55  C49  121.37  3.000
 B3C  H55   C55  C54  121.58  3.000
 B3C  C49   C55  C54  117.05  3.000
 B3C  N48   C49  C55  131.62  3.000
 B3C  N48   C49  C50  108.25  3.000
 B3C  C55   C49  C50  120.13  3.000
 B3C  C49   N48  C47  104.47  3.000
 B3C  HN6   N6   C5   116.70  3.000
 B3C  HN6   N6   C7   118.02  3.000
 B3C  C5    N6   C7   124.56  3.000
 B3C  H9    C9   N13  110.56  3.000
 B3C  H9    C9   C7   110.58  3.000
 B3C  N13   C9   C7   109.83  3.000
 B3C  H9    C9   C10  110.83  3.000
 B3C  N13   C9   C10  103.36  3.000
 B3C  C7    C9   C10  111.48  3.000
 B3C  C9    N13  C14  119.04  3.000
 B3C  C9    N13  C12  113.34  3.000
 B3C  C14   N13  C12  127.57  3.000
 B3C  H11   C11  O36  110.41  3.000
 B3C  H11   C11  C12  108.73  3.000
 B3C  O36   C11  C12  114.10  3.000
 B3C  H11   C11  C10  110.00  3.000
 B3C  O36   C11  C10  110.07  3.000
 B3C  C12   C11  C10  103.28  3.000
 B3C  C37   O36  C11  113.68  3.000
 B3C  H37A  C37  H37  107.17  3.000
 B3C  H37A  C37  C38  110.53  3.000
 B3C  H37   C37  C38  109.93  3.000
 B3C  H37A  C37  O36  110.13  3.000
 B3C  H37   C37  O36  110.99  3.000
 B3C  C38   C37  O36  108.10  3.000
 B3C  C39   C38  C44  118.40  3.000
 B3C  C39   C38  C37  120.59  3.000
 B3C  C44   C38  C37  120.96  3.000
 B3C  H44   C44  C43  119.43  3.000
 B3C  H44   C44  C38  119.78  3.000
 B3C  C43   C44  C38  120.79  3.000
 B3C  H43   C43  C41  119.58  3.000
 B3C  H43   C43  C44  119.41  3.000
 B3C  C41   C43  C44  121.01  3.000
 B3C  C40   C41  CL   120.84  3.000
 B3C  C40   C41  C43  118.01  3.000
 B3C  CL    C41  C43  121.14  3.000
 B3C  HLB   CL   HLA  108.08  3.000
 B3C  HLB   CL   HL   107.37  3.000
 B3C  HLA   CL   HL   107.13  3.000
 B3C  HLB   CL   C41  111.52  3.000
 B3C  HLA   CL   C41  111.59  3.000
 B3C  HL    CL   C41  110.93  3.000
 B3C  H40   C40  C39  119.34  3.000
 B3C  H40   C40  C41  119.66  3.000
 B3C  C39   C40  C41  121.00  3.000
 B3C  H39   C39  C40  119.49  3.000
 B3C  H39   C39  C38  119.72  3.000
 B3C  C40   C39  C38  120.79  3.000
 B3C  H22   C22  C23  120.25  3.000
 B3C  H22   C22  C21  120.23  3.000
 B3C  C23   C22  C21  119.52  3.000
 B3C  H20   C20  C19  119.45  3.000
 B3C  H20   C20  C21  119.66  3.000
 B3C  C19   C20  C21  120.89  3.000
 B3C  HN25  N25  C16  117.02  3.000
 B3C  HN25  N25  C26  118.34  3.000
 B3C  C16   N25  C26  122.86  3.000
 B3C  C29   O28  C26  117.26  3.000
 B3C  H29A  C29  H29  107.89  3.000
 B3C  H29A  C29  O28  110.69  3.000
 B3C  H29   C29  O28  109.58  3.000
 B3C  H29A  C29  C30  110.45  3.000
 B3C  H29   C29  C30  110.83  3.000
 B3C  O28   C29  C30  107.42  3.000
 B3C  H35   C35  C34  119.57  3.000
 B3C  H35   C35  C30  119.98  3.000
 B3C  C34   C35  C30  120.45  3.000
 B3C  H34   C34  C33  119.98  3.000
 B3C  H34   C34  C35  119.88  3.000
 B3C  C33   C34  C35  120.14  3.000
 B3C  H33   C33  C32  120.16  3.000
 B3C  H33   C33  C34  120.08  3.000
 B3C  C32   C33  C34  119.75  3.000
 B3C  H32   C32  C33  120.15  3.000
 B3C  H32   C32  C31  119.87  3.000
 B3C  C33   C32  C31  119.98  3.000
 B3C  HNA   N    HN   105.59  3.000
 B3C  HNA   N    C    109.18  3.000
 B3C  HN    N    C    109.19  3.000
 B3C  H18A  C18  H18  106.86  3.000
 B3C  H18A  C18  C17  109.50  3.000
 B3C  H18   C18  C17  109.49  3.000
 B3C  H18A  C18  C19  109.79  3.000
 B3C  H18   C18  C19  109.83  3.000
 B3C  C17   C18  C19  111.26  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
 B3C  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 B3C  CONST_02  C24  C19  C20  C21     0.00   0.0  0
 B3C  CONST_03  C20  C19  C24  C23     0.00   0.0  0
 B3C  CONST_04  C20  C21  C22  C23     0.00   0.0  0
 B3C  CONST_05  C22  C23  C24  C19     0.00   0.0  0
 B3C  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 B3C  CONST_07  C33  C32  C31  C30     0.00   0.0  0
 B3C  CONST_08  C33  C34  C35  C30     0.00   0.0  0
 B3C  CONST_09  C34  C35  C30  C31     0.00   0.0  0
 B3C  CONST_10  C34  C33  C32  C31     0.00   0.0  0
 B3C  CONST_11  C52  C50  O51  C47   180.00   0.0  0
 B3C  CONST_12  C49  C50  O51  C47     0.00   0.0  0
 B3C  CONST_13  C50  C49  N48  C47     0.00   0.0  0
 B3C  CONST_14  C55  C49  N48  C47   180.00   0.0  0
 B3C  CONST_15  C49  N48  C47  O51     0.00   0.0  0
 B3C  CONST_16  C53  C52  C50  O51   180.00   0.0  0
 B3C  CONST_17  C55  C49  C50  O51   180.00   0.0  0
 B3C  CONST_18  N48  C49  C50  O51     0.00   0.0  0
 B3C  CONST_19  N48  C47  O51  C50     0.00   0.0  0
 B3C  CONST_20  C54  C53  C52  C50     0.00   0.0  0
 B3C  CONST_21  C54  C55  C49  C50     0.00   0.0  0
 B3C  CONST_22  C55  C49  C50  C52     0.00   0.0  0
 B3C  CONST_23  N48  C49  C50  C52   180.00   0.0  0
 B3C  CONST_24  C55  C54  C53  C52     0.00   0.0  0
 B3C  CONST_25  C49  C50  C52  C53     0.00   0.0  0
 B3C  CONST_26  C49  C55  C54  C53     0.00   0.0  0
 B3C  CONST_27  N48  C49  C55  C54   180.00   0.0  0
 B3C  CONST_28  C41  C43  C44  C38     0.00   0.0  0
 B3C  CONST_29  C41  C40  C39  C38     0.00   0.0  0
 B3C  CONST_30  C40  C39  C38  C44     0.00   0.0  0
 B3C  CONST_31  C40  C41  C43  C44     0.00   0.0  0
 B3C  CONST_32  C39  C38  C44  C43     0.00   0.0  0
 B3C  CONST_33  C39  C40  C41  C43     0.00   0.0  0
 B3C  CONST_34  C32  C31  C30  C35     0.00   0.0  0
 B3C  CONST_35  C32  C33  C34  C35     0.00   0.0  0
 B3C  CONST_36  C18  C19  C20  C21   180.00   0.0  0
 B3C  CONST_37  C18  C19  C24  C23   180.00   0.0  0
 B3C  CONST_38  C50  O51  C47  C45   180.00   0.0  0
 B3C  CONST_39  C49  N48  C47  C45   180.00   0.0  0
 B3C  CONST_40  C43  C44  C38  C37   180.00   0.0  0
 B3C  CONST_41  C40  C39  C38  C37   180.00   0.0  0
 B3C  CONST_42  CL   C41  C43  C44   180.00   0.0  0
 B3C  CONST_43  C39  C40  C41  CL    180.00   0.0  0
 B3C  CONST_44  C32  C31  C30  C29   180.00   0.0  0
 B3C  CONST_45  C34  C35  C30  C29   180.00   0.0  0
 B3C  CONST_46  H23  C23  C22  C21   180.00   0.0  0
 B3C  CONST_47  H22  C22  C23  C24   180.00   0.0  0
 B3C  CONST_48  H20  C20  C19  C24   180.00   0.0  0
 B3C  CONST_49  H21  C21  C22  C23   180.00   0.0  0
 B3C  CONST_50  H32  C32  C31  C30   180.00   0.0  0
 B3C  CONST_51  H34  C34  C35  C30   180.00   0.0  0
 B3C  CONST_52  H35  C35  C30  C31   180.00   0.0  0
 B3C  CONST_53  H33  C33  C32  C31   180.00   0.0  0
 B3C  CONST_54  H52  C52  C50  O51     0.00   0.0  0
 B3C  CONST_55  H53  C53  C52  C50   180.00   0.0  0
 B3C  CONST_56  H55  C55  C49  C50   180.00   0.0  0
 B3C  CONST_57  H54  C54  C53  C52   180.00   0.0  0
 B3C  CONST_58  H43  C43  C44  C38   180.00   0.0  0
 B3C  CONST_59  H40  C40  C39  C38   180.00   0.0  0
 B3C  CONST_60  H39  C39  C38  C44   180.00   0.0  0
 B3C  CONST_61  H44  C44  C43  C41   180.00   0.0  0
 B3C  CONST_62  H24  C24  C23  C22   180.00   0.0  0
 B3C  CONST_63  H31  C31  C30  C35   180.00   0.0  0
 B3C  CONST_64  C16  C14  N13  C12     0.00   0.0  0
 B3C  CONST_65  O15  C14  N13  C12   180.00   0.0  0
 B3C  CONST_66  C9   N13  C14  C16   180.00   0.0  0
 B3C  CONST_67  O15  C14  N13  C9      0.00   0.0  0
 B3C  CONST_68  C9   C7   N6   C5    180.00   0.0  0
 B3C  CONST_69  HN6  N6   C7   C9      0.00   0.0  0
 B3C  CONST_70  O    C7   N6   C5      0.00   0.0  0
 B3C  Var_01    C11  C12  N13  C9    -14.22  30.0  1
 B3C  Var_02    C17  C18  C19  C24    88.83  30.0  2
 B3C  Var_03    O28  C29  C30  C31   118.00  30.0  2
 B3C  Var_04    C38  C37  O36  C11   173.79  30.0  3
 B3C  Var_05    C44  C38  C37  O36    96.50  30.0  2
 B3C  Var_06    HL   CL   C41  C43   100.03  30.0  2
 B3C  Var_07    C30  C29  O28  C26  -173.25  30.0  3
 B3C  Var_08    C16  C17  C18  C19  -179.97  30.0  3
 B3C  Var_09    O27  C26  N25  C16     9.60  30.0  2
 B3C  Var_10    C2   C3   C4   C5    174.94  30.0  3
 B3C  Var_11    C    C2   C3   C4   -179.40  30.0  3
 B3C  Var_12    N    C    C2   C3    177.28  30.0  3
 B3C  Var_13    HN   N    C    C2    176.75  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
 B3C  chir_01  C16  C14  C17  N25  negativ
 B3C  chir_02  C5   N6   C4   C45  negativ
 B3C  chir_03  C45  O46  C5   C47  negativ
 B3C  chir_04  C9   N13  C10  C7   negativ
 B3C  chir_05  C11  O36  C12  C10  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
 B3C  plan-1  C21  0.020
 B3C  plan-1  C24  0.020
 B3C  plan-1  C23  0.020
 B3C  plan-1  C19  0.020
 B3C  plan-1  C22  0.020
 B3C  plan-1  C20  0.020
 B3C  plan-1  H24  0.020
 B3C  plan-1  H23  0.020
 B3C  plan-1  H22  0.020
 B3C  plan-1  H20  0.020
 B3C  plan-1  C18  0.020
 B3C  plan-1  H21  0.020
 B3C  plan-2  C30  0.020
 B3C  plan-2  C31  0.020
 B3C  plan-2  C29  0.020
 B3C  plan-2  C35  0.020
 B3C  plan-2  C34  0.020
 B3C  plan-2  C33  0.020
 B3C  plan-2  C32  0.020
 B3C  plan-2  H31  0.020
 B3C  plan-2  H35  0.020
 B3C  plan-2  H34  0.020
 B3C  plan-2  H33  0.020
 B3C  plan-2  H32  0.020
 B3C  plan-3  C37  0.020
 B3C  plan-3  C38  0.020
 B3C  plan-3  C44  0.020
 B3C  plan-3  C43  0.020
 B3C  plan-3  C41  0.020
 B3C  plan-3  CL   0.020
 B3C  plan-3  C40  0.020
 B3C  plan-3  C39  0.020
 B3C  plan-3  H44  0.020
 B3C  plan-3  H43  0.020
 B3C  plan-3  H40  0.020
 B3C  plan-3  H39  0.020
 B3C  plan-4  C45  0.020
 B3C  plan-4  C47  0.020
 B3C  plan-4  O51  0.020
 B3C  plan-4  C50  0.020
 B3C  plan-4  C52  0.020
 B3C  plan-4  C53  0.020
 B3C  plan-4  C54  0.020
 B3C  plan-4  C55  0.020
 B3C  plan-4  C49  0.020
 B3C  plan-4  N48  0.020
 B3C  plan-4  H52  0.020
 B3C  plan-4  H53  0.020
 B3C  plan-4  H54  0.020
 B3C  plan-4  H55  0.020
 B3C  plan-5  C7   0.020
 B3C  plan-5  C5   0.020
 B3C  plan-5  O    0.020
 B3C  plan-5  N6   0.020
 B3C  plan-5  C9   0.020
 B3C  plan-5  HN6  0.020
 B3C  plan-6  C12  0.020
 B3C  plan-6  C14  0.020
 B3C  plan-6  C16  0.020
 B3C  plan-6  C9   0.020
 B3C  plan-6  N13  0.020
 B3C  plan-6  O15  0.020
 B3C  plan-7  C26  0.020
 B3C  plan-7  N25  0.020
 B3C  plan-7  O27  0.020
 B3C  plan-7  O28  0.020

