VSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAP | CAN | doub | 1.30Å | 1.31Å | |
| NAO | CAN | sing | 1.37Å | 1.45Å | |
| NAO | CAQ | sing | 1.46Å | 1.45Å | |
| CAN | NAL | sing | 1.38Å | 1.46Å | |
| CAQ | CAR | sing | 1.51Å | 1.51Å | |
| CAW | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| CLX | CAV | sing | 1.74Å | 1.71Å | |
| NAL | C | sing | 1.35Å | 1.46Å | |
| CAR | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| C | CA | sing | 1.51Å | 1.50Å | |
| CAS | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | NAZ | sing | 1.40Å | 1.46Å | |
| CA | N | sing | 1.46Å | 1.43Å | |
| CAH | N | sing | 1.37Å | 1.35Å | Aromatic |
| CAH | CAI | doub | 1.34Å | 1.38Å | Aromatic |
| N | CAD | sing | 1.38Å | 1.36Å | Aromatic |
| CAT | CLY | sing | 1.74Å | 1.75Å | |
| OBC | CBA | doub | 1.21Å | 1.22Å | |
| NAZ | CBA | sing | 1.35Å | 1.45Å | |
| CBA | CBB | sing | 1.51Å | 1.50Å | |
| CAI | CAE | sing | 1.46Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAE | sing | 1.41Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.40Å | Aromatic |
| CAB | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CBD | sing | 1.43Å | 1.52Å | |
| CAF | CAA | sing | 1.36Å | 1.39Å | Aromatic |
| CBD | NBE | trip | 1.14Å | 1.14Å | |
| CBB | H1 | sing | 1.09Å | 1.10Å | |
| CBB | H2 | sing | 1.09Å | 1.10Å | |
| CBB | H3 | sing | 1.09Å | 1.10Å | |
| NAZ | H4 | sing | 0.97Å | 1.00Å | |
| CAW | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.08Å | 1.08Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| NAO | H9 | sing | 0.97Å | 1.00Å | |
| NAP | H10 | sing | 0.97Å | 1.00Å | |
| NAL | H11 | sing | 0.97Å | 1.00Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| CA | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAA | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAP | CAN | NAO | 118.5° | 120.0° |
| NAP | CAN | NAL | 121.9° | 120.0° |
| CAN | NAP | H10 | 112.0° | 119.9° |
| CAN | NAO | CAQ | 123.6° | 120.0° |
| NAO | CAN | NAL | 119.5° | 120.0° |
| CAN | NAO | H9 | 118.2° | 120.0° |
| NAO | CAQ | CAR | 112.6° | 109.5° |
| NAO | CAQ | H7 | 108.7° | 109.4° |
| NAO | CAQ | H8 | 108.7° | 109.5° |
| CAQ | NAO | H9 | 118.2° | 119.9° |
| CAN | NAL | C | 126.4° | 120.0° |
| CAN | NAL | H11 | 116.8° | 119.9° |
| CAQ | CAR | CAW | 120.4° | 119.9° |
| CAQ | CAR | CAS | 120.4° | 119.9° |
| CAR | CAQ | H7 | 108.7° | 109.5° |
| CAR | CAQ | H8 | 108.7° | 109.4° |
| CAR | CAW | CAV | 118.6° | 120.1° |
| CAW | CAR | CAS | 119.2° | 120.1° |
| CAR | CAW | H5 | 120.7° | 120.0° |
| CAW | CAV | CLX | 121.0° | 120.1° |
| CAW | CAV | CAU | 122.8° | 119.9° |
| CAV | CAW | H5 | 120.7° | 119.9° |
| O | C | NAL | 123.0° | 120.0° |
| O | C | CA | 116.9° | 120.0° |
| CLX | CAV | CAU | 116.1° | 120.0° |
| NAL | C | CA | 120.0° | 120.0° |
| C | NAL | H11 | 116.8° | 120.0° |
| CAR | CAS | CAT | 121.8° | 120.1° |
| CAR | CAS | H6 | 119.1° | 119.9° |
| CAV | CAU | CAT | 118.8° | 119.9° |
| CAV | CAU | NAZ | 117.5° | 120.1° |
| C | CA | N | 105.2° | 109.5° |
| C | CA | H12 | 110.5° | 109.5° |
| C | CA | H13 | 110.5° | 109.4° |
| CAS | CAT | CAU | 118.7° | 119.9° |
| CAS | CAT | CLY | 120.2° | 120.0° |
| CAT | CAS | H6 | 119.1° | 120.0° |
| CAT | CAU | NAZ | 123.6° | 120.1° |
| CAU | CAT | CLY | 121.1° | 120.1° |
| CAU | NAZ | CBA | 129.1° | 120.0° |
| CAU | NAZ | H4 | 115.4° | 120.0° |
| CA | N | CAH | 120.7° | 125.1° |
| CA | N | CAD | 129.6° | 125.0° |
| N | CA | H12 | 110.5° | 109.5° |
| N | CA | H13 | 110.6° | 109.5° |
| N | CAH | CAI | 109.7° | 110.0° |
| CAH | N | CAD | 109.6° | 109.9° |
| N | CAH | H18 | 125.1° | 125.0° |
| CAH | CAI | CAE | 105.8° | 107.1° |
| CAH | CAI | H17 | 127.1° | 126.5° |
| CAI | CAH | H18 | 125.1° | 125.0° |
| N | CAD | CAC | 135.1° | 133.4° |
| N | CAD | CAE | 106.6° | 107.1° |
| OBC | CBA | NAZ | 122.6° | 120.0° |
| OBC | CBA | CBB | 119.9° | 120.0° |
| NAZ | CBA | CBB | 117.5° | 120.0° |
| CBA | NAZ | H4 | 115.4° | 120.0° |
| CBA | CBB | H1 | 109.5° | 109.5° |
| CBA | CBB | H2 | 109.5° | 109.5° |
| CBA | CBB | H3 | 109.5° | 109.5° |
| CAI | CAE | CAD | 108.3° | 106.0° |
| CAI | CAE | CAF | 130.6° | 133.8° |
| CAE | CAI | H17 | 127.1° | 126.4° |
| CAC | CAD | CAE | 118.3° | 119.5° |
| CAD | CAC | CAB | 120.4° | 119.6° |
| CAD | CAC | H14 | 119.8° | 120.2° |
| CAD | CAE | CAF | 121.1° | 120.2° |
| CAC | CAB | CAA | 119.5° | 120.3° |
| CAC | CAB | CBD | 124.4° | 119.8° |
| CAB | CAC | H14 | 119.8° | 120.2° |
| CAE | CAF | CAA | 120.0° | 120.0° |
| CAE | CAF | H16 | 120.0° | 120.0° |
| CAA | CAB | CBD | 116.1° | 119.9° |
| CAB | CAA | CAF | 120.6° | 120.4° |
| CAB | CAA | H15 | 119.7° | 119.8° |
| CAB | CBD | NBE | 176.8° | 180.0° |
| CAF | CAA | H15 | 119.7° | 119.8° |
| CAA | CAF | H16 | 120.0° | 120.0° |
| H1 | CBB | H2 | 109.4° | 109.5° |
| H1 | CBB | H3 | 109.5° | 109.4° |
| H2 | CBB | H3 | 109.5° | 109.5° |
| H7 | CAQ | H8 | 109.5° | 109.4° |
| H12 | CA | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAP | CAN | NAO | NAL | 179.7° | 179.9° |
| NAP | CAN | NAO | CAQ | 179.8° | 5.5° |
| NAP | CAN | NAL | C | 0.4° | 174.7° |
| NAP | CAN | NAO | H9 | 0.2° | 174.4° |
| NAP | CAN | NAL | H11 | 179.6° | 5.3° |
| CAN | NAO | CAQ | H9 | 180.0° | 179.9° |
| CAN | NAO | CAQ | CAR | 65.7° | 180.0° |
| NAO | CAN | NAL | C | 179.3° | 5.4° |
| CAN | NAO | CAQ | H7 | 173.9° | 60.0° |
| CAN | NAO | CAQ | H8 | 54.8° | 60.0° |
| NAO | CAN | NAP | H10 | 179.7° | 175.0° |
| NAO | CAN | NAL | H11 | 0.7° | 174.6° |
| CAQ | NAO | CAN | NAL | 0.1° | 174.4° |
| NAO | CAQ | CAR | H7 | 120.5° | 120.0° |
| NAO | CAQ | CAR | H8 | 120.5° | 120.1° |
| NAO | CAQ | CAR | CAW | 67.5° | 90.0° |
| NAO | CAQ | CAR | CAS | 113.4° | 90.2° |
| NAO | CAQ | H7 | H8 | 118.6° | 120.0° |
| CAN | NAL | C | O | 1.1° | 5.3° |
| CAN | NAL | C | H11 | 180.0° | 180.0° |
| CAN | NAL | C | CA | 179.4° | 174.7° |
| NAL | CAN | NAO | H9 | 179.9° | 5.6° |
| NAL | CAN | NAP | H10 | 0.0° | 4.9° |
| CAQ | CAR | CAW | CAS | 179.1° | 179.8° |
| CAQ | CAR | CAW | CAV | 179.0° | 180.0° |
| CAQ | CAR | CAS | CAT | 179.1° | 179.7° |
| CAQ | CAR | CAW | H5 | 1.0° | 0.0° |
| CAQ | CAR | CAS | H6 | 0.9° | 0.3° |
| CAR | CAQ | H7 | H8 | 118.6° | 119.9° |
| CAR | CAQ | NAO | H9 | 114.3° | 0.1° |
| CAR | CAW | CAV | H5 | 180.0° | 180.0° |
| CAR | CAW | CAV | CLX | 179.6° | 180.0° |
| CAR | CAW | CAV | CAU | 0.8° | 0.0° |
| CAW | CAR | CAS | CAT | 0.0° | 0.5° |
| CAW | CAR | CAS | H6 | 180.0° | 179.9° |
| CAW | CAR | CAQ | H7 | 53.0° | 150.0° |
| CAW | CAR | CAQ | H8 | 172.0° | 30.1° |
| CAW | CAV | CLX | CAU | 178.8° | 180.0° |
| CAV | CAW | CAR | CAS | 0.1° | 0.2° |
| CAW | CAV | CAU | CAT | 1.5° | 0.0° |
| CAW | CAV | CAU | NAZ | 178.6° | 179.8° |
| O | C | NAL | CA | 178.3° | 179.9° |
| O | C | CA | N | 92.4° | 0.0° |
| O | C | NAL | H11 | 179.0° | 174.7° |
| O | C | CA | H12 | 26.9° | 120.0° |
| O | C | CA | H13 | 148.3° | 120.0° |
| CLX | CAV | CAU | CAT | 179.7° | 180.0° |
| CLX | CAV | CAU | NAZ | 2.6° | 0.3° |
| CLX | CAV | CAW | H5 | 0.4° | 0.0° |
| NAL | C | CA | N | 86.0° | 180.0° |
| NAL | C | CA | H12 | 154.7° | 59.9° |
| NAL | C | CA | H13 | 33.3° | 60.0° |
| CAR | CAS | CAT | H6 | 180.0° | 179.5° |
| CAR | CAS | CAT | CAU | 0.7° | 0.5° |
| CAR | CAS | CAT | CLY | 179.9° | 179.5° |
| CAS | CAR | CAW | H5 | 179.9° | 179.8° |
| CAS | CAR | CAQ | H7 | 126.1° | 29.8° |
| CAS | CAR | CAQ | H8 | 7.0° | 149.7° |
| CAV | CAU | CAT | CAS | 1.4° | 0.3° |
| CAV | CAU | CAT | NAZ | 176.9° | 179.7° |
| CAV | CAU | CAT | CLY | 179.4° | 179.7° |
| CAV | CAU | NAZ | CBA | 99.6° | 52.2° |
| CAV | CAU | NAZ | H4 | 80.4° | 127.7° |
| CAU | CAV | CAW | H5 | 179.2° | 180.0° |
| C | CA | N | H12 | 119.3° | 120.1° |
| C | CA | N | H13 | 119.3° | 120.0° |
| C | CA | N | CAH | 64.1° | 95.2° |
| C | CA | N | CAD | 113.6° | 85.0° |
| CA | C | NAL | H11 | 0.6° | 5.2° |
| C | CA | H12 | H13 | 122.0° | 119.9° |
| CAS | CAT | CAU | CLY | 179.2° | 180.0° |
| CAS | CAT | CAU | NAZ | 178.2° | 180.0° |
| CAT | CAU | NAZ | CBA | 83.5° | 128.0° |
| CAT | CAU | NAZ | H4 | 96.5° | 52.0° |
| CAU | CAT | CAS | H6 | 179.3° | 180.0° |
| NAZ | CAU | CAT | CLY | 2.5° | 0.0° |
| CAU | NAZ | CBA | OBC | 0.1° | 5.5° |
| CAU | NAZ | CBA | H4 | 180.0° | 179.9° |
| CAU | NAZ | CBA | CBB | 179.7° | 174.4° |
| CA | N | CAH | CAD | 178.1° | 179.8° |
| CA | N | CAH | CAI | 178.9° | 179.8° |
| CA | N | CAD | CAC | 1.6° | 0.1° |
| CA | N | CAD | CAE | 178.8° | 180.0° |
| N | CA | H12 | H13 | 122.0° | 120.0° |
| CA | N | CAH | H18 | 1.1° | 0.2° |
| N | CAH | CAI | H18 | 180.0° | 180.0° |
| N | CAH | CAI | CAE | 0.3° | 0.4° |
| CAH | N | CAD | CAC | 179.5° | 179.8° |
| CAH | N | CAD | CAE | 0.9° | 0.2° |
| CAH | N | CA | H12 | 176.7° | 144.7° |
| CAH | N | CA | H13 | 55.2° | 24.8° |
| N | CAH | CAI | H17 | 179.7° | 179.8° |
| CAI | CAH | N | CAD | 0.8° | 0.4° |
| CAH | CAI | CAE | H17 | 180.0° | 179.9° |
| CAH | CAI | CAE | CAD | 0.2° | 0.2° |
| CAH | CAI | CAE | CAF | 179.8° | 179.8° |
| N | CAD | CAE | CAI | 0.7° | 0.0° |
| N | CAD | CAC | CAE | 179.6° | 180.0° |
| N | CAD | CAC | CAB | 179.1° | 180.0° |
| N | CAD | CAE | CAF | 179.4° | 180.0° |
| CAD | N | CA | H12 | 5.6° | 35.1° |
| CAD | N | CA | H13 | 127.1° | 155.0° |
| N | CAD | CAC | H14 | 0.8° | 0.0° |
| CAD | N | CAH | H18 | 179.2° | 179.7° |
| CLY | CAT | CAS | H6 | 0.1° | 0.1° |
| OBC | CBA | NAZ | CBB | 179.8° | 180.0° |
| OBC | CBA | CBB | H1 | 0.0° | 89.9° |
| OBC | CBA | CBB | H2 | 120.0° | 150.0° |
| OBC | CBA | CBB | H3 | 120.0° | 30.0° |
| OBC | CBA | NAZ | H4 | 179.9° | 174.4° |
| NAZ | CBA | CBB | H1 | 179.8° | 90.0° |
| NAZ | CBA | CBB | H2 | 60.2° | 30.0° |
| NAZ | CBA | CBB | H3 | 59.8° | 150.0° |
| CBA | CBB | H1 | H2 | 120.0° | 120.0° |
| CBA | CBB | H1 | H3 | 120.0° | 120.0° |
| CBA | CBB | H2 | H3 | 120.0° | 120.0° |
| CBB | CBA | NAZ | H4 | 0.3° | 5.6° |
| CAI | CAE | CAD | CAC | 179.6° | 180.0° |
| CAI | CAE | CAD | CAF | 180.0° | 180.0° |
| CAI | CAE | CAF | CAA | 180.0° | 180.0° |
| CAI | CAE | CAF | H16 | 0.0° | 0.0° |
| CAE | CAI | CAH | H18 | 179.6° | 179.7° |
| CAD | CAC | CAB | H14 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.3° | 0.0° |
| CAD | CAC | CAB | CAA | 0.3° | 0.0° |
| CAD | CAC | CAB | CBD | 179.3° | 180.0° |
| CAE | CAD | CAC | CAB | 0.5° | 0.0° |
| CAD | CAE | CAF | CAA | 0.0° | 0.0° |
| CAE | CAD | CAC | H14 | 179.5° | 180.0° |
| CAD | CAE | CAF | H16 | 180.0° | 180.0° |
| CAD | CAE | CAI | H17 | 179.8° | 179.9° |
| CAC | CAB | CAA | CBD | 179.6° | 180.0° |
| CAC | CAB | CAA | CAF | 0.0° | 0.0° |
| CAC | CAB | CBD | NBE | 178.1° | 64.6° |
| CAC | CAB | CAA | H15 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 0.2° | 0.0° |
| CAE | CAF | CAA | H16 | 180.0° | 180.0° |
| CAE | CAF | CAA | H15 | 179.8° | 180.0° |
| CAF | CAE | CAI | H17 | 0.2° | 0.1° |
| CAB | CAA | CAF | H15 | 180.0° | 180.0° |
| CAA | CAB | CBD | NBE | 2.3° | 115.4° |
| CAA | CAB | CAC | H14 | 179.7° | 180.0° |
| CAB | CAA | CAF | H16 | 179.8° | 180.0° |
| CBD | CAB | CAA | CAF | 179.7° | 180.0° |
| CBD | CAB | CAC | H14 | 0.7° | 0.0° |
| CBD | CAB | CAA | H15 | 0.3° | 0.0° |
| H1 | CBB | H2 | H3 | 120.0° | 120.0° |
| H7 | CAQ | NAO | H9 | 6.1° | 120.1° |
| H8 | CAQ | NAO | H9 | 125.2° | 120.0° |
| H15 | CAA | CAF | H16 | 0.2° | 0.0° |
| H17 | CAI | CAH | H18 | 0.3° | 0.2° |
