T4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C2 | N | sing | 1.35Å | 1.34Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C13 | C8 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 112.2° | 109.5° |
| C | C1 | C4 | 111.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C | C1 | H3 | 106.7° | 109.5° |
| C1 | N | C2 | 127.9° | 120.0° |
| N | C1 | C4 | 112.0° | 109.5° |
| C1 | N | H4 | 116.1° | 120.0° |
| N | C1 | H3 | 107.4° | 109.5° |
| N | C2 | O | 122.0° | 120.0° |
| N | C2 | C3 | 124.2° | 120.0° |
| C2 | N | H4 | 116.1° | 120.0° |
| O | C2 | C3 | 113.4° | 120.0° |
| C2 | C3 | H14 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C1 | C4 | C5 | 120.1° | 120.2° |
| C1 | C4 | C13 | 120.9° | 120.2° |
| C4 | C1 | H3 | 106.7° | 109.5° |
| C4 | C5 | C6 | 121.9° | 121.0° |
| C5 | C4 | C13 | 118.9° | 119.6° |
| C4 | C5 | H7 | 119.0° | 119.5° |
| C5 | C6 | C7 | 120.1° | 121.0° |
| C6 | C5 | H7 | 119.1° | 119.5° |
| C5 | C6 | H8 | 119.9° | 119.5° |
| C6 | C7 | C8 | 121.0° | 119.7° |
| C7 | C6 | H8 | 120.0° | 119.6° |
| C6 | C7 | H9 | 119.5° | 120.2° |
| C7 | C8 | C9 | 120.9° | 121.3° |
| C7 | C8 | C13 | 119.5° | 119.3° |
| C8 | C7 | H9 | 119.5° | 120.1° |
| C8 | C9 | C10 | 120.9° | 119.6° |
| C9 | C8 | C13 | 119.6° | 119.3° |
| C8 | C9 | H10 | 119.6° | 120.2° |
| C9 | C10 | C11 | 120.3° | 121.0° |
| C9 | C10 | H11 | 119.9° | 119.5° |
| C10 | C9 | H10 | 119.6° | 120.2° |
| C10 | C11 | C12 | 120.4° | 121.0° |
| C11 | C10 | H11 | 119.8° | 119.5° |
| C10 | C11 | H12 | 119.8° | 119.5° |
| C11 | C12 | C13 | 121.6° | 119.6° |
| C12 | C11 | H12 | 119.8° | 119.5° |
| C11 | C12 | H13 | 119.2° | 120.2° |
| C12 | C13 | C4 | 124.3° | 121.3° |
| C12 | C13 | C8 | 117.1° | 119.4° |
| C13 | C12 | H13 | 119.2° | 120.2° |
| C4 | C13 | C8 | 118.6° | 119.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H14 | C3 | H6 | 109.5° | 109.5° |
| H14 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C4 | 126.2° | 120.0° |
| C | C1 | N | H3 | 117.0° | 120.0° |
| C | C1 | N | C2 | 27.4° | 87.3° |
| C | C1 | C4 | H3 | 116.1° | 120.0° |
| C | C1 | C4 | C5 | 87.4° | 92.8° |
| C | C1 | C4 | C13 | 92.1° | 87.4° |
| C | C1 | N | H4 | 152.6° | 92.8° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | N | C2 | H4 | 180.0° | 179.9° |
| C1 | N | C2 | O | 132.5° | 0.0° |
| C1 | N | C2 | C3 | 55.6° | 180.0° |
| N | C1 | C4 | H3 | 117.2° | 120.0° |
| N | C1 | C4 | C5 | 39.2° | 27.2° |
| N | C1 | C4 | C13 | 141.3° | 152.6° |
| N | C1 | C | H1 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 180.0° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C2 | O | C3 | 172.8° | 180.0° |
| C2 | N | C1 | C4 | 98.8° | 152.8° |
| C2 | N | C1 | H3 | 144.4° | 32.8° |
| N | C2 | C3 | H14 | 172.6° | 0.0° |
| N | C2 | C3 | H6 | 67.4° | 120.0° |
| N | C2 | C3 | H5 | 52.6° | 120.0° |
| O | C2 | N | H4 | 47.5° | 179.9° |
| O | C2 | C3 | H14 | 0.0° | 180.0° |
| O | C2 | C3 | H6 | 120.0° | 60.0° |
| O | C2 | C3 | H5 | 120.0° | 60.0° |
| C3 | C2 | N | H4 | 124.4° | 0.1° |
| C2 | C3 | H14 | H6 | 120.0° | 120.0° |
| C2 | C3 | H14 | H5 | 120.0° | 119.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C1 | C4 | C5 | C13 | 179.5° | 179.8° |
| C1 | C4 | C5 | C6 | 179.2° | 179.7° |
| C1 | C4 | C13 | C12 | 0.5° | 0.3° |
| C1 | C4 | C13 | C8 | 179.4° | 179.8° |
| C1 | C4 | C5 | H7 | 0.8° | 0.2° |
| C4 | C1 | N | H4 | 81.2° | 27.2° |
| C4 | C1 | C | H1 | 53.5° | 60.0° |
| C4 | C1 | C | H2 | 173.5° | 60.0° |
| C4 | C1 | C | H | 66.6° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C13 | C12 | 180.0° | 180.0° |
| C5 | C4 | C13 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H8 | 179.7° | 180.0° |
| C5 | C4 | C1 | H3 | 156.4° | 147.2° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | C13 | 0.3° | 0.0° |
| C5 | C6 | C7 | H9 | 179.7° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | C13 | 0.0° | 0.0° |
| C7 | C6 | C5 | H7 | 179.6° | 180.0° |
| C7 | C8 | C9 | C13 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C7 | C8 | C13 | C4 | 0.1° | 0.0° |
| C8 | C7 | C6 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H10 | 0.2° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.1° |
| C9 | C8 | C13 | C4 | 179.8° | 179.9° |
| C9 | C8 | C7 | H9 | 0.1° | 0.1° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C9 | C10 | C11 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H13 | 179.7° | 179.9° |
| C11 | C10 | C9 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C4 | 179.6° | 179.9° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C13 | C4 | C8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 179.7° | 180.0° |
| C13 | C4 | C5 | H7 | 179.7° | 180.0° |
| C13 | C4 | C1 | H3 | 24.1° | 32.6° |
| C4 | C13 | C12 | H13 | 0.4° | 0.1° |
| C13 | C8 | C7 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H13 | 179.5° | 179.9° |
| C13 | C8 | C9 | H10 | 180.0° | 180.0° |
| H7 | C5 | C6 | H8 | 0.4° | 0.0° |
| H8 | C6 | C7 | H9 | 0.2° | 0.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.0° |
| H11 | C10 | C9 | H10 | 0.2° | 0.0° |
| H4 | N | C1 | H3 | 35.6° | 147.2° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H1 | C | C1 | H3 | 62.6° | 180.0° |
| H2 | C | C1 | H3 | 57.3° | 59.9° |
| H | C | C1 | H3 | 177.3° | 60.0° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
| H14 | C3 | H6 | H5 | 120.0° | 120.0° |
