MYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | doub | 1.21Å | 1.18Å | |
| C7 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.61Å | |
| C10 | C12 | sing | 1.51Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| N14 | C15 | sing | 1.32Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 113.9° | 121.9° |
| N1 | C2 | C3 | 122.0° | 120.5° |
| N1 | C2 | H2 | 121.9° | 119.7° |
| N1 | C6 | C5 | 125.9° | 121.1° |
| N1 | C6 | H6 | 118.5° | 119.5° |
| C3 | C2 | H2 | 116.1° | 119.8° |
| C2 | C3 | C4 | 124.5° | 118.8° |
| C2 | C3 | C7 | 118.0° | 120.6° |
| C4 | C3 | C7 | 117.2° | 120.6° |
| C3 | C4 | C5 | 118.9° | 118.3° |
| C3 | C4 | H4 | 117.5° | 120.9° |
| C3 | C7 | O8 | 117.3° | 120.0° |
| C3 | C7 | C10 | 114.9° | 120.0° |
| C5 | C4 | H4 | 123.6° | 120.8° |
| C4 | C5 | C6 | 114.4° | 119.3° |
| C4 | C5 | H5 | 124.5° | 120.3° |
| C6 | C5 | H5 | 121.1° | 120.4° |
| C5 | C6 | H6 | 115.7° | 119.4° |
| O8 | C7 | C10 | 127.7° | 120.0° |
| C7 | C10 | C9 | 105.6° | 109.4° |
| C7 | C10 | C11 | 108.0° | 109.5° |
| C7 | C10 | C12 | 116.1° | 109.5° |
| C10 | C9 | H91 | 105.7° | 109.5° |
| C10 | C9 | H92 | 113.7° | 109.5° |
| C10 | C9 | H93 | 113.7° | 109.5° |
| C9 | C10 | C11 | 97.3° | 109.5° |
| C9 | C10 | C12 | 119.2° | 109.5° |
| H91 | C9 | H92 | 113.7° | 109.4° |
| H91 | C9 | H93 | 113.5° | 109.5° |
| H92 | C9 | H93 | 96.8° | 109.5° |
| C11 | C10 | C12 | 108.6° | 109.5° |
| C10 | C11 | H111 | 108.0° | 109.5° |
| C10 | C11 | H112 | 112.8° | 109.5° |
| C10 | C11 | H113 | 112.8° | 109.5° |
| C10 | C12 | C13 | 121.6° | 120.5° |
| C10 | C12 | C17 | 123.2° | 120.4° |
| H111 | C11 | H112 | 112.7° | 109.5° |
| H111 | C11 | H113 | 112.8° | 109.4° |
| H112 | C11 | H113 | 97.7° | 109.5° |
| C13 | C12 | C17 | 114.9° | 119.2° |
| C12 | C13 | N14 | 124.3° | 120.8° |
| C12 | C13 | H13 | 118.0° | 119.6° |
| C12 | C17 | C16 | 124.7° | 118.4° |
| C12 | C17 | H17 | 117.1° | 120.9° |
| N14 | C13 | H13 | 117.6° | 119.6° |
| C13 | N14 | C15 | 118.3° | 121.7° |
| N14 | C15 | C16 | 121.2° | 120.8° |
| N14 | C15 | H15 | 118.8° | 119.6° |
| C16 | C15 | H15 | 120.0° | 119.6° |
| C15 | C16 | C17 | 116.5° | 119.1° |
| C15 | C16 | H16 | 121.9° | 120.4° |
| C17 | C16 | H16 | 121.6° | 120.4° |
| C16 | C17 | H17 | 118.2° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.4° |
| N1 | C2 | C3 | C4 | 1.8° | 0.7° |
| N1 | C2 | C3 | C7 | 172.4° | 179.7° |
| C2 | N1 | C6 | C5 | 0.3° | 0.4° |
| C2 | N1 | C6 | H6 | 179.7° | 179.7° |
| C6 | N1 | C2 | C3 | 2.0° | 0.7° |
| C6 | N1 | C2 | H2 | 178.0° | 180.0° |
| N1 | C6 | C5 | C4 | 4.6° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 175.3° | 180.0° |
| C2 | C3 | C4 | C7 | 174.2° | 179.6° |
| C2 | C3 | C4 | C5 | 7.2° | 0.4° |
| C2 | C3 | C4 | H4 | 172.8° | 179.8° |
| C2 | C3 | C7 | O8 | 65.2° | 173.1° |
| C2 | C3 | C7 | C10 | 118.2° | 6.9° |
| H2 | C2 | C3 | C4 | 178.2° | 180.0° |
| H2 | C2 | C3 | C7 | 7.6° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 8.1° | 0.1° |
| C3 | C4 | C5 | H5 | 171.9° | 180.0° |
| C4 | C3 | C7 | O8 | 120.2° | 6.5° |
| C4 | C3 | C7 | C10 | 56.5° | 173.4° |
| C7 | C3 | C4 | C5 | 167.1° | 180.0° |
| C7 | C3 | C4 | H4 | 12.9° | 0.1° |
| C3 | C7 | O8 | C10 | 176.1° | 180.0° |
| C3 | C7 | C10 | C9 | 58.9° | 57.4° |
| C3 | C7 | C10 | C11 | 162.2° | 177.4° |
| C3 | C7 | C10 | C12 | 75.6° | 62.6° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 175.4° | 180.0° |
| H4 | C4 | C5 | C6 | 171.9° | 180.0° |
| H4 | C4 | C5 | H5 | 8.1° | 0.1° |
| H5 | C5 | C6 | H6 | 4.7° | 0.1° |
| O8 | C7 | C10 | C9 | 124.9° | 122.6° |
| O8 | C7 | C10 | C11 | 21.6° | 2.6° |
| O8 | C7 | C10 | C12 | 100.6° | 117.4° |
| C7 | C10 | C9 | C11 | 111.0° | 119.9° |
| C7 | C10 | C9 | C12 | 132.9° | 120.0° |
| C7 | C10 | C9 | H91 | 180.0° | 53.4° |
| C7 | C10 | C9 | H92 | 54.7° | 173.3° |
| C7 | C10 | C9 | H93 | 54.8° | 66.7° |
| C7 | C10 | C11 | C12 | 126.7° | 120.0° |
| C7 | C10 | C11 | H111 | 179.9° | 55.8° |
| C7 | C10 | C11 | H112 | 54.7° | 64.2° |
| C7 | C10 | C11 | H113 | 54.7° | 175.8° |
| C7 | C10 | C12 | C13 | 129.0° | 7.4° |
| C7 | C10 | C12 | C17 | 44.5° | 172.3° |
| C10 | C9 | H91 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H93 | 125.3° | 120.1° |
| C10 | C9 | H92 | H93 | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 124.2° | 120.1° |
| C9 | C10 | C11 | H111 | 70.9° | 175.8° |
| C9 | C10 | C11 | H112 | 54.3° | 55.8° |
| C9 | C10 | C11 | H113 | 163.8° | 64.3° |
| C9 | C10 | C12 | C13 | 0.8° | 127.4° |
| C9 | C10 | C12 | C17 | 172.7° | 52.4° |
| H91 | C9 | H92 | H93 | 119.5° | 120.0° |
| H91 | C9 | C10 | C11 | 68.9° | 173.4° |
| H91 | C9 | C10 | C12 | 47.2° | 66.6° |
| H92 | C9 | C10 | C11 | 165.8° | 66.7° |
| H92 | C9 | C10 | C12 | 78.1° | 53.3° |
| H93 | C9 | C10 | C11 | 56.3° | 53.3° |
| H93 | C9 | C10 | C12 | 172.4° | 173.3° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 118.7° | 120.0° |
| C11 | C10 | C12 | C13 | 109.1° | 112.6° |
| C11 | C10 | C12 | C17 | 77.4° | 67.7° |
| C12 | C10 | C11 | H111 | 53.3° | 64.2° |
| C12 | C10 | C11 | H112 | 178.5° | 175.9° |
| C12 | C10 | C11 | H113 | 72.0° | 55.8° |
| C10 | C12 | C13 | C17 | 174.0° | 179.7° |
| C10 | C12 | C13 | N14 | 174.4° | 179.7° |
| C10 | C12 | C13 | H13 | 5.6° | 0.3° |
| C10 | C12 | C17 | C16 | 176.2° | 180.0° |
| C10 | C12 | C17 | H17 | 3.8° | 0.1° |
| H111 | C11 | H112 | H113 | 118.6° | 120.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.4° |
| C12 | C13 | N14 | C15 | 1.4° | 0.6° |
| C13 | C12 | C17 | C16 | 2.3° | 0.2° |
| C13 | C12 | C17 | H17 | 177.7° | 179.7° |
| C17 | C12 | C13 | N14 | 0.4° | 0.6° |
| C17 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C17 | C16 | C15 | 2.3° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | H16 | 177.7° | 180.0° |
| C13 | N14 | C15 | C16 | 1.4° | 0.3° |
| C13 | N14 | C15 | H15 | 178.6° | 179.7° |
| H13 | C13 | N14 | C15 | 178.6° | 180.0° |
| N14 | C15 | C16 | H15 | 179.9° | 180.0° |
| N14 | C15 | C16 | C17 | 0.3° | 0.0° |
| N14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 177.7° | 180.0° |
| H15 | C15 | C16 | C17 | 179.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H16 | C16 | C17 | H17 | 2.3° | 0.0° |
