VTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLE | CAX | sing | 1.74Å | 1.75Å | |
| CAA | CAT | sing | 1.51Å | 1.53Å | |
| CAI | CAG | sing | 1.37Å | 1.41Å | Aromatic |
| CAI | CBA | doub | 1.40Å | 1.44Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.37Å | Aromatic |
| CAT | OAC | doub | 1.21Å | 1.21Å | |
| CAT | NAS | sing | 1.35Å | 1.44Å | |
| CBA | CAK | sing | 1.47Å | 1.45Å | Aromatic |
| CBA | CBB | sing | 1.41Å | 1.36Å | Aromatic |
| CAK | CAL | doub | 1.34Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.44Å | Aromatic |
| NAS | CAZ | sing | 1.40Å | 1.47Å | |
| CAX | CAZ | doub | 1.39Å | 1.37Å | Aromatic |
| CAX | CAM | sing | 1.38Å | 1.36Å | Aromatic |
| CAZ | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CAJ | doub | 1.39Å | 1.42Å | Aromatic |
| CBB | N | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | N | sing | 1.37Å | 1.34Å | Aromatic |
| N | CA | sing | 1.46Å | 1.38Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| CAY | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAY | CLF | sing | 1.74Å | 1.66Å | |
| CAW | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAO | sing | 1.51Å | 1.57Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | NAR | sing | 1.35Å | 1.42Å | |
| NAQ | CAO | sing | 1.46Å | 1.45Å | |
| NAQ | CAU | sing | 1.38Å | 1.41Å | |
| NAR | CAU | sing | 1.38Å | 1.44Å | |
| CAU | NAB | doub | 1.30Å | 1.31Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| NAS | H4 | sing | 0.97Å | 1.00Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAM | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| NAQ | H9 | sing | 0.97Å | 1.00Å | |
| NAB | H10 | sing | 0.97Å | 1.00Å | |
| NAR | H11 | sing | 0.97Å | 1.00Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| CA | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAL | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLE | CAX | CAZ | 119.3° | 120.1° |
| CLE | CAX | CAM | 118.8° | 120.1° |
| CAA | CAT | OAC | 122.5° | 120.0° |
| CAA | CAT | NAS | 118.5° | 120.0° |
| CAT | CAA | H1 | 109.5° | 109.5° |
| CAT | CAA | H2 | 109.5° | 109.5° |
| CAT | CAA | H3 | 109.5° | 109.5° |
| CAG | CAI | CBA | 119.9° | 119.8° |
| CAI | CAG | CAH | 120.5° | 120.5° |
| CAI | CAG | H16 | 119.7° | 119.8° |
| CAG | CAI | H17 | 120.1° | 120.1° |
| CAI | CBA | CAK | 133.7° | 134.0° |
| CAI | CBA | CBB | 119.7° | 120.0° |
| CBA | CAI | H17 | 120.0° | 120.2° |
| CAG | CAH | CAJ | 119.7° | 120.6° |
| CAG | CAH | H15 | 120.2° | 119.7° |
| CAH | CAG | H16 | 119.8° | 119.7° |
| OAC | CAT | NAS | 119.0° | 120.1° |
| CAT | NAS | CAZ | 122.3° | 120.0° |
| CAT | NAS | H4 | 118.8° | 120.0° |
| CAK | CBA | CBB | 106.5° | 106.0° |
| CBA | CAK | CAL | 106.8° | 107.0° |
| CBA | CAK | H18 | 126.6° | 126.5° |
| CBA | CBB | CAJ | 120.8° | 119.3° |
| CBA | CBB | N | 108.1° | 107.2° |
| CAK | CAL | N | 107.8° | 110.0° |
| CAL | CAK | H18 | 126.6° | 126.5° |
| CAK | CAL | H19 | 126.1° | 125.0° |
| CAH | CAJ | CBB | 119.5° | 119.8° |
| CAH | CAJ | H14 | 120.3° | 120.1° |
| CAJ | CAH | H15 | 120.1° | 119.7° |
| NAS | CAZ | CAX | 119.9° | 120.1° |
| NAS | CAZ | CAY | 121.0° | 120.1° |
| CAZ | NAS | H4 | 118.8° | 120.0° |
| CAZ | CAX | CAM | 121.9° | 119.9° |
| CAX | CAZ | CAY | 119.1° | 119.9° |
| CAX | CAM | CAW | 119.3° | 120.1° |
| CAX | CAM | H6 | 120.3° | 120.0° |
| CAZ | CAY | CAN | 120.3° | 120.0° |
| CAZ | CAY | CLF | 118.1° | 120.0° |
| CAM | CAW | CAN | 120.1° | 120.2° |
| CAM | CAW | CAO | 117.4° | 119.9° |
| CAW | CAM | H6 | 120.3° | 119.9° |
| CAJ | CBB | N | 131.1° | 133.5° |
| CBB | CAJ | H14 | 120.3° | 120.1° |
| CBB | N | CAL | 110.8° | 109.8° |
| CBB | N | CA | 123.8° | 125.1° |
| CAL | N | CA | 125.4° | 125.1° |
| N | CAL | H19 | 126.1° | 125.0° |
| N | CA | C | 116.0° | 109.5° |
| N | CA | H12 | 107.8° | 109.4° |
| N | CA | H13 | 107.8° | 109.5° |
| O | C | CA | 123.0° | 120.0° |
| O | C | NAR | 121.7° | 120.0° |
| CAN | CAY | CLF | 121.6° | 120.0° |
| CAY | CAN | CAW | 119.3° | 120.0° |
| CAY | CAN | H5 | 120.4° | 120.0° |
| CAN | CAW | CAO | 122.5° | 119.9° |
| CAW | CAN | H5 | 120.3° | 120.0° |
| CAW | CAO | NAQ | 105.6° | 109.5° |
| CAW | CAO | H7 | 110.4° | 109.5° |
| CAW | CAO | H8 | 110.5° | 109.4° |
| CA | C | NAR | 115.4° | 120.0° |
| C | CA | H12 | 107.8° | 109.5° |
| C | CA | H13 | 107.8° | 109.5° |
| C | NAR | CAU | 122.6° | 120.0° |
| C | NAR | H11 | 118.7° | 120.0° |
| CAO | NAQ | CAU | 122.9° | 120.0° |
| NAQ | CAO | H7 | 110.4° | 109.5° |
| NAQ | CAO | H8 | 110.4° | 109.5° |
| CAO | NAQ | H9 | 118.6° | 120.1° |
| NAQ | CAU | NAR | 120.1° | 120.0° |
| NAQ | CAU | NAB | 122.7° | 120.0° |
| CAU | NAQ | H9 | 118.6° | 120.0° |
| NAR | CAU | NAB | 117.2° | 120.0° |
| CAU | NAR | H11 | 118.7° | 119.9° |
| CAU | NAB | H10 | 112.0° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H7 | CAO | H8 | 109.5° | 109.4° |
| H12 | CA | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLE | CAX | CAZ | NAS | 1.9° | 0.0° |
| CLE | CAX | CAZ | CAM | 179.1° | 180.0° |
| CLE | CAX | CAZ | CAY | 179.6° | 179.8° |
| CLE | CAX | CAM | CAW | 179.5° | 180.0° |
| CLE | CAX | CAM | H6 | 0.5° | 0.0° |
| CAA | CAT | OAC | NAS | 179.5° | 180.0° |
| CAA | CAT | NAS | CAZ | 179.6° | 176.1° |
| CAT | CAA | H1 | H2 | 120.0° | 120.0° |
| CAT | CAA | H1 | H3 | 120.0° | 120.0° |
| CAT | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAT | NAS | H4 | 0.4° | 3.9° |
| CAG | CAI | CBA | H17 | 180.0° | 180.0° |
| CAI | CAG | CAH | H16 | 180.0° | 180.0° |
| CAG | CAI | CBA | CAK | 179.9° | 180.0° |
| CAG | CAI | CBA | CBB | 0.1° | 0.1° |
| CAI | CAG | CAH | CAJ | 0.3° | 0.0° |
| CAI | CAG | CAH | H15 | 179.7° | 180.0° |
| CBA | CAI | CAG | CAH | 0.1° | 0.1° |
| CAI | CBA | CAK | CBB | 179.9° | 179.9° |
| CAI | CBA | CAK | CAL | 179.9° | 179.8° |
| CAI | CBA | CBB | CAJ | 0.3° | 0.0° |
| CAI | CBA | CBB | N | 179.9° | 180.0° |
| CBA | CAI | CAG | H16 | 179.9° | 180.0° |
| CAI | CBA | CAK | H18 | 0.1° | 0.1° |
| CAG | CAH | CAJ | H15 | 180.0° | 180.0° |
| CAG | CAH | CAJ | CBB | 0.5° | 0.1° |
| CAG | CAH | CAJ | H14 | 179.5° | 180.0° |
| CAH | CAG | CAI | H17 | 179.9° | 179.9° |
| OAC | CAT | NAS | CAZ | 0.9° | 3.9° |
| OAC | CAT | CAA | H1 | 0.0° | 0.0° |
| OAC | CAT | CAA | H2 | 120.0° | 120.0° |
| OAC | CAT | CAA | H3 | 120.0° | 120.0° |
| OAC | CAT | NAS | H4 | 179.1° | 176.1° |
| CAT | NAS | CAZ | H4 | 180.0° | 180.0° |
| CAT | NAS | CAZ | CAX | 82.8° | 42.2° |
| CAT | NAS | CAZ | CAY | 98.8° | 138.1° |
| NAS | CAT | CAA | H1 | 179.6° | 180.0° |
| NAS | CAT | CAA | H2 | 59.5° | 60.0° |
| NAS | CAT | CAA | H3 | 60.5° | 60.0° |
| CBA | CAK | CAL | H18 | 180.0° | 179.7° |
| CAK | CBA | CBB | CAJ | 179.7° | 180.0° |
| CAK | CBA | CBB | N | 0.1° | 0.1° |
| CBA | CAK | CAL | N | 0.0° | 0.5° |
| CAK | CBA | CAI | H17 | 0.1° | 0.0° |
| CBA | CAK | CAL | H19 | 180.0° | 180.0° |
| CBB | CBA | CAK | CAL | 0.0° | 0.4° |
| CBA | CBB | CAJ | CAH | 0.5° | 0.0° |
| CBA | CBB | CAJ | N | 179.8° | 180.0° |
| CBA | CBB | N | CAL | 0.1° | 0.2° |
| CBA | CBB | N | CA | 179.5° | 180.0° |
| CBA | CBB | CAJ | H14 | 179.5° | 180.0° |
| CBB | CBA | CAI | H17 | 179.8° | 179.9° |
| CBB | CBA | CAK | H18 | 180.0° | 179.9° |
| CAK | CAL | N | CBB | 0.1° | 0.5° |
| CAK | CAL | N | H19 | 180.0° | 179.5° |
| CAK | CAL | N | CA | 179.4° | 179.8° |
| CAH | CAJ | CBB | H14 | 180.0° | 180.0° |
| CAH | CAJ | CBB | N | 179.7° | 179.9° |
| CAJ | CAH | CAG | H16 | 179.7° | 180.0° |
| NAS | CAZ | CAX | CAY | 178.5° | 179.7° |
| NAS | CAZ | CAX | CAM | 179.0° | 180.0° |
| NAS | CAZ | CAY | CAN | 178.9° | 180.0° |
| NAS | CAZ | CAY | CLF | 2.7° | 0.1° |
| CAZ | CAX | CAM | CAW | 1.4° | 0.0° |
| CAX | CAZ | CAY | CAN | 0.4° | 0.3° |
| CAX | CAZ | CAY | CLF | 178.9° | 179.8° |
| CAX | CAZ | NAS | H4 | 97.2° | 137.8° |
| CAZ | CAX | CAM | H6 | 178.6° | 180.0° |
| CAM | CAX | CAZ | CAY | 0.5° | 0.2° |
| CAX | CAM | CAW | H6 | 180.0° | 180.0° |
| CAX | CAM | CAW | CAN | 2.1° | 0.3° |
| CAX | CAM | CAW | CAO | 178.6° | 180.0° |
| CAZ | CAY | CAN | CLF | 178.4° | 179.9° |
| CAZ | CAY | CAN | CAW | 1.1° | 0.0° |
| CAY | CAZ | NAS | H4 | 81.2° | 41.9° |
| CAZ | CAY | CAN | H5 | 178.9° | 179.9° |
| CAM | CAW | CAN | CAY | 2.0° | 0.3° |
| CAM | CAW | CAN | CAO | 176.3° | 179.8° |
| CAM | CAW | CAO | NAQ | 77.7° | 90.0° |
| CAM | CAW | CAN | H5 | 178.0° | 179.8° |
| CAM | CAW | CAO | H7 | 41.6° | 149.9° |
| CAM | CAW | CAO | H8 | 162.9° | 30.0° |
| CAJ | CBB | N | CAL | 179.7° | 179.7° |
| CAJ | CBB | N | CA | 0.3° | 0.0° |
| CBB | CAJ | CAH | H15 | 179.5° | 180.0° |
| CBB | N | CAL | CA | 179.3° | 179.7° |
| CBB | N | CA | C | 78.6° | 85.0° |
| CBB | N | CA | H12 | 42.4° | 35.0° |
| CBB | N | CA | H13 | 160.5° | 155.0° |
| N | CBB | CAJ | H14 | 0.3° | 0.0° |
| CBB | N | CAL | H19 | 179.9° | 180.0° |
| CAL | N | CA | C | 100.7° | 95.3° |
| CAL | N | CA | H12 | 138.3° | 144.7° |
| CAL | N | CA | H13 | 20.2° | 24.7° |
| N | CAL | CAK | H18 | 180.0° | 179.8° |
| N | CA | C | O | 12.0° | 0.1° |
| N | CA | C | H12 | 121.0° | 120.0° |
| N | CA | C | H13 | 121.0° | 120.0° |
| N | CA | C | NAR | 167.9° | 180.0° |
| N | CA | H12 | H13 | 117.1° | 120.0° |
| CA | N | CAL | H19 | 0.6° | 0.3° |
| O | C | CA | NAR | 179.9° | 179.9° |
| O | C | NAR | CAU | 0.3° | 5.8° |
| O | C | NAR | H11 | 179.7° | 174.3° |
| O | C | CA | H12 | 109.0° | 119.9° |
| O | C | CA | H13 | 132.9° | 120.0° |
| CAY | CAN | CAW | H5 | 180.0° | 180.0° |
| CAY | CAN | CAW | CAO | 178.3° | 180.0° |
| CLF | CAY | CAN | CAW | 179.6° | 179.9° |
| CLF | CAY | CAN | H5 | 0.4° | 0.0° |
| CAN | CAW | CAO | NAQ | 98.6° | 90.2° |
| CAN | CAW | CAM | H6 | 177.9° | 179.8° |
| CAN | CAW | CAO | H7 | 142.0° | 29.8° |
| CAN | CAW | CAO | H8 | 20.8° | 149.7° |
| CAW | CAO | NAQ | H7 | 119.4° | 120.0° |
| CAW | CAO | NAQ | H8 | 119.4° | 120.0° |
| CAW | CAO | NAQ | CAU | 127.3° | 180.0° |
| CAO | CAW | CAN | H5 | 1.7° | 0.0° |
| CAO | CAW | CAM | H6 | 1.4° | 0.0° |
| CAW | CAO | H7 | H8 | 121.8° | 119.9° |
| CAW | CAO | NAQ | H9 | 52.7° | 0.0° |
| CA | C | NAR | CAU | 179.8° | 174.3° |
| CA | C | NAR | H11 | 0.2° | 5.6° |
| C | CA | H12 | H13 | 117.0° | 120.0° |
| C | NAR | CAU | NAQ | 0.6° | 6.3° |
| C | NAR | CAU | H11 | 180.0° | 179.9° |
| C | NAR | CAU | NAB | 179.9° | 173.7° |
| NAR | C | CA | H12 | 71.2° | 60.0° |
| NAR | C | CA | H13 | 46.9° | 60.1° |
| CAO | NAQ | CAU | H9 | 180.0° | 179.9° |
| CAO | NAQ | CAU | NAR | 178.6° | 173.8° |
| CAO | NAQ | CAU | NAB | 1.9° | 6.2° |
| NAQ | CAO | H7 | H8 | 121.8° | 120.1° |
| NAQ | CAU | NAR | NAB | 179.5° | 180.0° |
| CAU | NAQ | CAO | H7 | 113.3° | 60.0° |
| CAU | NAQ | CAO | H8 | 7.9° | 60.0° |
| NAQ | CAU | NAB | H10 | 179.5° | 175.0° |
| NAQ | CAU | NAR | H11 | 179.4° | 173.6° |
| NAR | CAU | NAQ | H9 | 1.4° | 6.2° |
| NAR | CAU | NAB | H10 | 0.0° | 5.0° |
| NAB | CAU | NAQ | H9 | 178.1° | 173.7° |
| NAB | CAU | NAR | H11 | 0.1° | 6.4° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H7 | CAO | NAQ | H9 | 66.7° | 120.0° |
| H8 | CAO | NAQ | H9 | 172.1° | 119.9° |
| H14 | CAJ | CAH | H15 | 0.5° | 0.0° |
| H15 | CAH | CAG | H16 | 0.3° | 0.0° |
| H16 | CAG | CAI | H17 | 0.1° | 0.1° |
| H18 | CAK | CAL | H19 | 0.0° | 0.3° |
