T3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.56Å | |
| C2 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.45Å | |
| C3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | I1 | sing | 2.10Å | 2.12Å | |
| C6 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | I2 | sing | 2.09Å | 2.01Å | |
| C7 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.36Å | |
| C8 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.36Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | I3 | sing | 2.09Å | 2.03Å | |
| C10 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | HC10 | sing | 1.08Å | 1.10Å | |
| C11 | HC11 | sing | 1.08Å | 1.10Å | |
| C12 | HC12 | sing | 1.08Å | 1.10Å | |
| C13 | CA | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C11 | 116.4° | 120.1° |
| C3 | C1 | C13 | 120.8° | 120.0° |
| C1 | C3 | C5 | 121.4° | 120.1° |
| C1 | C3 | HC3 | 120.6° | 119.9° |
| C11 | C1 | C13 | 122.6° | 119.9° |
| C1 | C11 | C9 | 122.2° | 120.1° |
| C1 | C11 | HC11 | 120.7° | 119.9° |
| C1 | C13 | CA | 117.9° | 109.5° |
| C1 | C13 | H131 | 109.2° | 109.4° |
| C1 | C13 | H132 | 109.2° | 109.5° |
| C4 | C2 | C12 | 123.1° | 120.0° |
| C4 | C2 | O2 | 116.1° | 120.0° |
| C2 | C4 | C6 | 119.5° | 120.0° |
| C2 | C4 | HC4 | 119.9° | 120.0° |
| C12 | C2 | O2 | 120.8° | 120.0° |
| C2 | C12 | C10 | 116.3° | 120.0° |
| C2 | C12 | HC12 | 121.5° | 120.0° |
| C2 | O2 | C7 | 123.1° | 106.8° |
| C5 | C3 | HC3 | 118.0° | 120.0° |
| C3 | C5 | C7 | 119.4° | 120.0° |
| C3 | C5 | I1 | 118.4° | 120.0° |
| C6 | C4 | HC4 | 120.7° | 120.1° |
| C4 | C6 | C8 | 120.4° | 120.0° |
| C4 | C6 | I2 | 120.5° | 120.0° |
| C7 | C5 | I1 | 122.1° | 120.0° |
| C5 | C7 | C9 | 121.2° | 119.8° |
| C5 | C7 | O2 | 118.1° | 120.1° |
| C8 | C6 | I2 | 118.8° | 120.0° |
| C6 | C8 | C10 | 117.7° | 120.0° |
| C6 | C8 | O1 | 118.2° | 120.0° |
| C9 | C7 | O2 | 120.7° | 120.1° |
| C7 | C9 | C11 | 119.4° | 119.9° |
| C7 | C9 | I3 | 120.7° | 120.0° |
| C10 | C8 | O1 | 124.1° | 120.0° |
| C8 | C10 | C12 | 123.1° | 120.0° |
| C8 | C10 | HC10 | 116.4° | 120.1° |
| C8 | O1 | HO1 | 118.2° | 106.8° |
| C11 | C9 | I3 | 119.9° | 120.0° |
| C9 | C11 | HC11 | 117.1° | 120.0° |
| C12 | C10 | HC10 | 120.5° | 119.9° |
| C10 | C12 | HC12 | 122.2° | 120.0° |
| CA | C13 | H131 | 109.2° | 109.5° |
| CA | C13 | H132 | 109.2° | 109.5° |
| C13 | CA | C | 115.3° | 109.5° |
| C13 | CA | N | 112.9° | 109.5° |
| C13 | CA | HA | 104.3° | 109.4° |
| H131 | C13 | H132 | 101.0° | 109.4° |
| C | CA | N | 113.9° | 109.5° |
| C | CA | HA | 103.0° | 109.5° |
| CA | C | OXT | 116.5° | 120.0° |
| CA | C | O | 118.6° | 120.0° |
| N | CA | HA | 106.0° | 109.4° |
| CA | N | H2 | 112.9° | 106.7° |
| CA | N | H | 111.0° | 106.7° |
| OXT | C | O | 124.8° | 120.0° |
| C | OXT | HXT | 116.5° | 120.0° |
| H2 | N | H | 110.9° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C11 | C13 | 174.9° | 179.7° |
| C1 | C3 | C5 | HC3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C7 | 0.1° | 0.1° |
| C1 | C3 | C5 | I1 | 177.1° | 180.0° |
| C3 | C1 | C11 | C9 | 0.5° | 0.6° |
| C3 | C1 | C11 | HC11 | 179.5° | 179.9° |
| C3 | C1 | C13 | CA | 121.3° | 90.0° |
| C3 | C1 | C13 | H131 | 113.4° | 30.0° |
| C3 | C1 | C13 | H132 | 3.9° | 149.9° |
| C11 | C1 | C3 | C5 | 0.5° | 0.3° |
| C11 | C1 | C3 | HC3 | 179.5° | 179.7° |
| C1 | C11 | C9 | C7 | 0.1° | 0.5° |
| C1 | C11 | C9 | HC11 | 180.0° | 179.5° |
| C1 | C11 | C9 | I3 | 179.6° | 179.8° |
| C11 | C1 | C13 | CA | 64.0° | 90.3° |
| C11 | C1 | C13 | H131 | 61.2° | 149.6° |
| C11 | C1 | C13 | H132 | 170.7° | 29.8° |
| C13 | C1 | C3 | C5 | 174.5° | 180.0° |
| C13 | C1 | C3 | HC3 | 5.5° | 0.1° |
| C13 | C1 | C11 | C9 | 174.4° | 179.8° |
| C13 | C1 | C11 | HC11 | 5.6° | 0.3° |
| C1 | C13 | CA | H131 | 125.2° | 120.0° |
| C1 | C13 | CA | H132 | 125.3° | 120.1° |
| C1 | C13 | H131 | H132 | 114.9° | 120.0° |
| C1 | C13 | CA | C | 163.0° | 180.0° |
| C1 | C13 | CA | N | 29.7° | 59.9° |
| C1 | C13 | CA | HA | 84.9° | 60.0° |
| C4 | C2 | C12 | O2 | 179.8° | 179.7° |
| C2 | C4 | C6 | HC4 | 180.0° | 179.6° |
| C2 | C4 | C6 | C8 | 0.1° | 0.5° |
| C2 | C4 | C6 | I2 | 173.7° | 179.7° |
| C4 | C2 | O2 | C7 | 156.2° | 0.3° |
| C4 | C2 | C12 | C10 | 0.1° | 0.3° |
| C4 | C2 | C12 | HC12 | 179.9° | 179.8° |
| C12 | C2 | C4 | C6 | 0.2° | 0.5° |
| C12 | C2 | C4 | HC4 | 179.8° | 179.9° |
| C12 | C2 | O2 | C7 | 23.7° | 180.0° |
| C2 | C12 | C10 | C8 | 0.2° | 0.0° |
| C2 | C12 | C10 | HC12 | 180.0° | 180.0° |
| C2 | C12 | C10 | HC10 | 179.8° | 180.0° |
| O2 | C2 | C4 | C6 | 180.0° | 179.8° |
| O2 | C2 | C4 | HC4 | 0.0° | 0.2° |
| C2 | O2 | C7 | C5 | 84.0° | 90.1° |
| C2 | O2 | C7 | C9 | 95.7° | 90.0° |
| O2 | C2 | C12 | C10 | 179.9° | 180.0° |
| O2 | C2 | C12 | HC12 | 0.1° | 0.1° |
| C3 | C5 | C7 | I1 | 176.9° | 180.0° |
| C3 | C5 | C7 | C9 | 0.7° | 0.0° |
| C3 | C5 | C7 | O2 | 179.0° | 180.0° |
| HC3 | C3 | C5 | C7 | 179.9° | 180.0° |
| HC3 | C3 | C5 | I1 | 2.9° | 0.1° |
| C4 | C6 | C8 | I2 | 173.9° | 179.8° |
| C4 | C6 | C8 | C10 | 0.4° | 0.2° |
| C4 | C6 | C8 | O1 | 177.4° | 179.7° |
| HC4 | C4 | C6 | C8 | 179.9° | 180.0° |
| HC4 | C4 | C6 | I2 | 6.3° | 0.1° |
| C5 | C7 | C9 | O2 | 179.7° | 179.9° |
| C5 | C7 | C9 | C11 | 0.7° | 0.3° |
| C5 | C7 | C9 | I3 | 179.0° | 180.0° |
| I1 | C5 | C7 | C9 | 177.6° | 180.0° |
| I1 | C5 | C7 | O2 | 2.1° | 0.1° |
| C6 | C8 | C10 | O1 | 177.6° | 179.9° |
| C6 | C8 | C10 | C12 | 0.4° | 0.1° |
| C6 | C8 | C10 | HC10 | 179.6° | 180.0° |
| C6 | C8 | O1 | HO1 | 179.9° | 90.0° |
| I2 | C6 | C8 | C10 | 173.5° | 180.0° |
| I2 | C6 | C8 | O1 | 8.8° | 0.1° |
| C7 | C9 | C11 | I3 | 179.7° | 179.7° |
| C7 | C9 | C11 | HC11 | 179.9° | 180.0° |
| O2 | C7 | C9 | C11 | 179.0° | 179.8° |
| O2 | C7 | C9 | I3 | 1.3° | 0.1° |
| C8 | C10 | C12 | HC10 | 180.0° | 180.0° |
| C8 | C10 | C12 | HC12 | 179.8° | 179.9° |
| C10 | C8 | O1 | HO1 | 2.4° | 90.0° |
| O1 | C8 | C10 | C12 | 177.2° | 180.0° |
| O1 | C8 | C10 | HC10 | 2.8° | 0.1° |
| I3 | C9 | C11 | HC11 | 0.3° | 0.3° |
| HC10 | C10 | C12 | HC12 | 0.2° | 0.0° |
| CA | C13 | H131 | H132 | 114.9° | 120.0° |
| C13 | CA | C | N | 132.8° | 120.0° |
| C13 | CA | C | HA | 112.9° | 120.0° |
| C13 | CA | N | HA | 113.6° | 119.9° |
| C13 | CA | C | OXT | 144.7° | 90.0° |
| C13 | CA | C | O | 34.9° | 90.0° |
| C13 | CA | N | H2 | 180.0° | 60.1° |
| C13 | CA | N | H | 54.7° | 53.7° |
| H131 | C13 | CA | C | 71.8° | 60.0° |
| H131 | C13 | CA | N | 154.9° | 60.1° |
| H131 | C13 | CA | HA | 40.3° | 180.0° |
| H132 | C13 | CA | C | 37.7° | 60.0° |
| H132 | C13 | CA | N | 95.6° | 180.0° |
| H132 | C13 | CA | HA | 149.8° | 60.1° |
| C | CA | N | HA | 112.5° | 120.0° |
| CA | C | OXT | O | 179.6° | 180.0° |
| C | CA | N | H2 | 46.1° | 60.0° |
| C | CA | N | H | 171.3° | 173.7° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| N | CA | C | OXT | 11.9° | 150.0° |
| N | CA | C | O | 167.7° | 30.0° |
| CA | N | H2 | H | 125.3° | 113.8° |
| HA | CA | C | OXT | 102.4° | 30.0° |
| HA | CA | C | O | 78.0° | 150.0° |
| HA | CA | N | H2 | 66.4° | 180.0° |
| HA | CA | N | H | 58.9° | 66.3° |
| O | C | OXT | HXT | 0.4° | 0.0° |
