T0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C15 | N11 | sing | 1.34Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.36Å | Aromatic |
| N13 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | CB | sing | 1.51Å | 1.48Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| CA | N | sing | 1.47Å | 1.44Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N13 | 108.0° | 106.8° |
| C14 | C15 | N11 | 107.6° | 108.0° |
| C15 | C14 | H14 | 126.0° | 126.6° |
| C14 | C15 | H15 | 126.2° | 126.0° |
| C14 | N13 | C12 | 108.4° | 107.1° |
| C14 | N13 | C5 | 125.3° | 126.4° |
| N13 | C14 | H14 | 126.0° | 126.6° |
| C15 | N11 | C12 | 108.4° | 109.3° |
| N11 | C15 | H15 | 126.2° | 126.0° |
| N11 | C12 | N13 | 107.6° | 108.7° |
| N11 | C12 | H12 | 126.2° | 125.7° |
| C12 | N13 | C5 | 126.3° | 126.4° |
| N13 | C12 | H12 | 126.2° | 125.7° |
| N13 | C5 | C6 | 120.0° | 120.0° |
| N13 | C5 | C4 | 120.1° | 120.1° |
| C6 | C5 | C4 | 119.8° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C4 | O4 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.1° | 119.9° |
| C6 | C1 | C2 | 120.6° | 120.1° |
| C6 | C1 | CB | 118.9° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| O4 | C4 | C3 | 120.4° | 120.1° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C2 | O2 | 120.0° | 120.0° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| O2 | C2 | C1 | 120.8° | 120.0° |
| C2 | O2 | H2 | 109.5° | 113.9° |
| C2 | C1 | CB | 120.5° | 119.9° |
| C1 | CB | CA | 119.8° | 109.4° |
| C1 | CB | HB1C | 106.2° | 109.5° |
| C1 | CB | HB2C | 103.8° | 109.5° |
| CB | CA | C | 106.7° | 109.5° |
| CB | CA | N | 114.4° | 109.5° |
| CA | CB | HB1C | 106.1° | 109.4° |
| CA | CB | HB2C | 103.8° | 109.5° |
| CB | CA | HA | 109.1° | 109.5° |
| C | CA | N | 112.4° | 109.5° |
| CA | C | O | 121.5° | 120.0° |
| CA | C | OXT | 114.8° | 120.0° |
| C | CA | HA | 111.2° | 109.5° |
| N | CA | HA | 102.9° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| O | C | OXT | 123.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| HB1C | CB | HB2C | 118.0° | 109.5° |
| HN1 | N | HN2 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N13 | H14 | 180.0° | 179.7° |
| C14 | C15 | N11 | H15 | 180.0° | 180.0° |
| C14 | C15 | N11 | C12 | 0.0° | 0.0° |
| C15 | C14 | N13 | C12 | 0.1° | 0.0° |
| C15 | C14 | N13 | C5 | 179.7° | 179.9° |
| N13 | C14 | C15 | N11 | 0.1° | 0.0° |
| C14 | N13 | C12 | N11 | 0.1° | 0.0° |
| C14 | N13 | C12 | C5 | 179.6° | 180.0° |
| C14 | N13 | C5 | C6 | 84.0° | 130.0° |
| C14 | N13 | C5 | C4 | 93.0° | 50.3° |
| N13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | N13 | C12 | H12 | 179.9° | 180.0° |
| C15 | N11 | C12 | N13 | 0.0° | 0.0° |
| N11 | C15 | C14 | H14 | 179.9° | 179.8° |
| C15 | N11 | C12 | H12 | 180.0° | 180.0° |
| N11 | C12 | N13 | H12 | 180.0° | 180.0° |
| N11 | C12 | N13 | C5 | 179.7° | 180.0° |
| C12 | N11 | C15 | H15 | 180.0° | 180.0° |
| C12 | N13 | C5 | C6 | 96.4° | 50.1° |
| C12 | N13 | C5 | C4 | 86.5° | 129.7° |
| C12 | N13 | C14 | H14 | 179.9° | 179.7° |
| N13 | C5 | C6 | C4 | 177.1° | 179.7° |
| N13 | C5 | C6 | C1 | 178.7° | 180.0° |
| N13 | C5 | C4 | O4 | 1.8° | 0.0° |
| N13 | C5 | C4 | C3 | 178.9° | 180.0° |
| C5 | N13 | C14 | H14 | 0.3° | 0.2° |
| C5 | N13 | C12 | H12 | 0.3° | 0.0° |
| N13 | C5 | C6 | H6 | 1.3° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | O4 | 178.9° | 179.8° |
| C6 | C5 | C4 | C3 | 1.8° | 0.3° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | CB | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.3° |
| C5 | C4 | O4 | C3 | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.4° | 179.7° |
| C5 | C4 | O4 | H4 | 139.8° | 90.0° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | O2 | 179.7° | 180.0° |
| C6 | C1 | C2 | CB | 179.8° | 180.0° |
| C6 | C1 | CB | CA | 64.6° | 100.0° |
| C6 | C1 | CB | HB1C | 175.4° | 140.0° |
| C6 | C1 | CB | HB2C | 50.4° | 20.0° |
| O4 | C4 | C3 | C2 | 179.7° | 179.9° |
| O4 | C4 | C3 | H3 | 0.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| C3 | C4 | O4 | H4 | 40.9° | 89.9° |
| C3 | C2 | O2 | C1 | 179.5° | 179.7° |
| C3 | C2 | C1 | CB | 179.6° | 179.7° |
| C3 | C2 | O2 | H2 | 46.7° | 90.0° |
| O2 | C2 | C1 | CB | 0.1° | 0.0° |
| O2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C2 | C1 | CB | CA | 115.2° | 80.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | O2 | H2 | 133.9° | 90.3° |
| C2 | C1 | CB | HB1C | 4.8° | 40.0° |
| C2 | C1 | CB | HB2C | 129.8° | 160.0° |
| C1 | CB | CA | HB1C | 120.0° | 120.0° |
| C1 | CB | CA | HB2C | 115.0° | 120.0° |
| C1 | CB | CA | C | 133.1° | 175.0° |
| C1 | CB | CA | N | 8.1° | 65.0° |
| CB | C1 | C6 | H6 | 0.4° | 0.1° |
| C1 | CB | HB1C | HB2C | 115.8° | 120.0° |
| C1 | CB | CA | HA | 106.6° | 55.0° |
| CB | CA | C | N | 126.2° | 120.0° |
| CB | CA | C | HA | 118.9° | 120.0° |
| CB | CA | N | HA | 118.3° | 120.0° |
| CB | CA | C | O | 93.4° | 100.0° |
| CB | CA | C | OXT | 86.2° | 80.0° |
| CA | CB | HB1C | HB2C | 115.7° | 120.0° |
| CB | CA | N | HN1 | 174.0° | 176.0° |
| CB | CA | N | HN2 | 66.0° | 59.9° |
| C | CA | N | HA | 119.8° | 120.0° |
| CA | C | O | OXT | 179.5° | 180.0° |
| C | CA | CB | HB1C | 106.9° | 55.1° |
| C | CA | CB | HB2C | 18.1° | 65.0° |
| C | CA | N | HN1 | 64.1° | 64.0° |
| C | CA | N | HN2 | 55.9° | 60.0° |
| CA | C | OXT | HXT | 179.5° | 180.0° |
| N | CA | C | O | 32.9° | 20.0° |
| N | CA | C | OXT | 147.6° | 160.0° |
| N | CA | CB | HB1C | 128.1° | 175.0° |
| N | CA | CB | HB2C | 106.9° | 55.0° |
| CA | N | HN1 | HN2 | 120.0° | 124.0° |
| O | C | CA | HA | 147.8° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 32.7° | 40.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.3° |
| HB1C | CB | CA | HA | 13.4° | 65.0° |
| HB2C | CB | CA | HA | 138.4° | 175.0° |
| HA | CA | N | HN1 | 55.7° | 56.0° |
| HA | CA | N | HN2 | 175.7° | 180.0° |
