BTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.57Å | |
| N | C2 | sing | 1.47Å | 1.57Å | |
| N | C4 | sing | 1.47Å | 1.55Å | |
| N | C6 | sing | 1.47Å | 1.55Å | |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 111.9° | 109.5° |
| C1 | N | C4 | 108.3° | 109.4° |
| C1 | N | C6 | 114.5° | 109.5° |
| N | C1 | C8 | 121.8° | 109.5° |
| N | C1 | H1 | 105.6° | 109.5° |
| N | C1 | H1A | 102.7° | 109.5° |
| C2 | N | C4 | 106.5° | 109.5° |
| C2 | N | C6 | 108.0° | 109.5° |
| N | C2 | C3 | 119.5° | 109.4° |
| N | C2 | H2 | 106.3° | 109.5° |
| N | C2 | H2A | 103.9° | 109.4° |
| C4 | N | C6 | 107.2° | 109.5° |
| N | C4 | C5 | 118.8° | 109.5° |
| N | C4 | H4 | 106.5° | 109.5° |
| N | C4 | H4A | 104.3° | 109.5° |
| N | C6 | C7 | 117.7° | 109.5° |
| N | C6 | H6 | 106.8° | 109.5° |
| N | C6 | H6A | 104.9° | 109.4° |
| C1 | C8 | C9 | 118.8° | 120.0° |
| C1 | C8 | C13 | 123.6° | 120.0° |
| C8 | C1 | H1 | 105.6° | 109.4° |
| C8 | C1 | H1A | 102.7° | 109.5° |
| C3 | C2 | H2 | 106.2° | 109.5° |
| C3 | C2 | H2A | 103.9° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.4° |
| C2 | C3 | H3B | 109.4° | 109.5° |
| C5 | C4 | H4 | 106.5° | 109.5° |
| C5 | C4 | H4A | 104.3° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.4° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C7 | C6 | H6 | 106.8° | 109.5° |
| C7 | C6 | H6A | 104.9° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.4° |
| C9 | C8 | C13 | 117.6° | 120.0° |
| C8 | C9 | C10 | 121.5° | 120.0° |
| C8 | C9 | H9 | 119.3° | 120.1° |
| C8 | C13 | C12 | 121.2° | 120.0° |
| C8 | C13 | H13 | 119.4° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.2° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| H1 | C1 | H1A | 119.7° | 109.5° |
| H2 | C2 | H2A | 117.7° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H4 | C4 | H4A | 117.1° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.4° |
| H5 | C5 | H5B | 109.4° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H6 | C6 | H6A | 116.2° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C2 | C4 | 118.2° | 120.0° |
| C1 | N | C2 | C6 | 126.9° | 120.0° |
| C1 | N | C4 | C6 | 124.0° | 120.0° |
| N | C1 | C8 | H1 | 120.0° | 120.0° |
| N | C1 | C8 | H1A | 113.8° | 120.1° |
| C1 | N | C2 | C3 | 87.1° | 60.0° |
| C1 | N | C4 | C5 | 59.4° | 60.0° |
| C1 | N | C6 | C7 | 54.8° | 180.0° |
| N | C1 | C8 | C9 | 127.2° | 90.0° |
| N | C1 | C8 | C13 | 52.4° | 90.3° |
| N | C1 | H1 | H1A | 114.9° | 120.1° |
| C1 | N | C2 | H2 | 152.9° | 60.0° |
| C1 | N | C2 | H2A | 28.1° | 180.0° |
| C1 | N | C4 | H4 | 179.4° | 180.0° |
| C1 | N | C4 | H4A | 56.1° | 60.0° |
| C1 | N | C6 | H6 | 174.7° | 59.9° |
| C1 | N | C6 | H6A | 61.4° | 60.0° |
| C2 | N | C4 | C6 | 115.4° | 120.0° |
| C2 | N | C1 | C8 | 60.4° | 60.0° |
| N | C2 | C3 | H2 | 120.0° | 120.0° |
| N | C2 | C3 | H2A | 115.2° | 119.9° |
| C2 | N | C4 | C5 | 61.1° | 180.0° |
| C2 | N | C6 | C7 | 179.9° | 60.0° |
| C2 | N | C1 | H1 | 59.6° | 60.0° |
| C2 | N | C1 | H1A | 174.3° | 180.0° |
| N | C2 | H2 | H2A | 115.9° | 120.0° |
| N | C2 | C3 | H3 | 28.3° | 60.1° |
| N | C2 | C3 | H3A | 91.7° | 180.0° |
| N | C2 | C3 | H3B | 148.3° | 60.0° |
| C2 | N | C4 | H4 | 58.9° | 60.0° |
| C2 | N | C4 | H4A | 176.6° | 60.0° |
| C2 | N | C6 | H6 | 59.9° | 180.0° |
| C2 | N | C6 | H6A | 64.0° | 60.0° |
| C4 | N | C1 | C8 | 177.6° | 60.0° |
| C4 | N | C2 | C3 | 154.7° | 180.0° |
| N | C4 | C5 | H4 | 120.0° | 120.0° |
| N | C4 | C5 | H4A | 115.5° | 120.0° |
| C4 | N | C6 | C7 | 65.4° | 60.0° |
| C4 | N | C1 | H1 | 57.6° | 180.0° |
| C4 | N | C1 | H1A | 68.6° | 60.0° |
| C4 | N | C2 | H2 | 34.7° | 60.0° |
| C4 | N | C2 | H2A | 90.1° | 60.0° |
| N | C4 | H4 | H4A | 116.1° | 120.0° |
| N | C4 | C5 | H5 | 92.6° | 59.9° |
| N | C4 | C5 | H5A | 147.4° | 60.0° |
| N | C4 | C5 | H5B | 27.4° | 180.0° |
| C4 | N | C6 | H6 | 54.6° | 60.0° |
| C4 | N | C6 | H6A | 178.5° | 180.0° |
| C6 | N | C1 | C8 | 62.9° | 180.0° |
| C6 | N | C2 | C3 | 39.8° | 60.0° |
| C6 | N | C4 | C5 | 176.5° | 60.0° |
| N | C6 | C7 | H6 | 120.0° | 120.0° |
| N | C6 | C7 | H6A | 116.1° | 120.0° |
| C6 | N | C1 | H1 | 177.1° | 60.1° |
| C6 | N | C1 | H1A | 51.0° | 60.0° |
| C6 | N | C2 | H2 | 80.2° | 180.0° |
| C6 | N | C2 | H2A | 155.0° | 60.0° |
| C6 | N | C4 | H4 | 56.5° | 60.0° |
| C6 | N | C4 | H4A | 67.9° | 180.0° |
| N | C6 | H6 | H6A | 116.6° | 119.9° |
| N | C6 | C7 | H7 | 72.5° | 180.0° |
| N | C6 | C7 | H7A | 47.5° | 60.0° |
| N | C6 | C7 | H7B | 167.5° | 60.0° |
| C1 | C8 | C9 | C13 | 179.6° | 179.7° |
| C1 | C8 | C9 | C10 | 179.5° | 180.0° |
| C1 | C8 | C13 | C12 | 179.5° | 179.7° |
| C8 | C1 | H1 | H1A | 114.9° | 120.0° |
| C1 | C8 | C9 | H9 | 0.5° | 0.0° |
| C1 | C8 | C13 | H13 | 0.5° | 0.0° |
| C3 | C2 | H2 | H2A | 115.9° | 120.1° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.1° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C5 | C4 | H4 | H4A | 116.2° | 120.0° |
| C4 | C5 | H5 | H5A | 120.0° | 119.9° |
| C4 | C5 | H5 | H5B | 120.0° | 120.1° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C7 | C6 | H6 | H6A | 116.6° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C13 | C12 | 0.1° | 0.6° |
| C9 | C8 | C1 | H1 | 7.2° | 30.0° |
| C9 | C8 | C1 | H1A | 118.9° | 150.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C8 | C13 | H13 | 179.8° | 179.7° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C13 | C12 | C11 | 0.0° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C8 | C1 | H1 | 172.4° | 149.7° |
| C13 | C8 | C1 | H1A | 61.5° | 29.8° |
| C13 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C13 | C12 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.8° |
| C13 | C12 | C11 | H11 | 179.9° | 179.8° |
| H2 | C2 | C3 | H3 | 148.3° | 59.9° |
| H2 | C2 | C3 | H3A | 28.3° | 60.0° |
| H2 | C2 | C3 | H3B | 91.7° | 180.0° |
| H2A | C2 | C3 | H3 | 86.8° | 180.0° |
| H2A | C2 | C3 | H3A | 153.1° | 60.0° |
| H2A | C2 | C3 | H3B | 33.1° | 59.9° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 27.4° | 179.9° |
| H4 | C4 | C5 | H5A | 92.6° | 60.0° |
| H4 | C4 | C5 | H5B | 147.4° | 60.0° |
| H4A | C4 | C5 | H5 | 151.9° | 60.1° |
| H4A | C4 | C5 | H5A | 31.9° | 180.0° |
| H4A | C4 | C5 | H5B | 88.1° | 60.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 167.5° | 60.0° |
| H6 | C6 | C7 | H7A | 72.5° | 180.0° |
| H6 | C6 | C7 | H7B | 47.5° | 60.0° |
| H6A | C6 | C7 | H7 | 43.6° | 60.0° |
| H6A | C6 | C7 | H7A | 163.6° | 60.0° |
| H6A | C6 | C7 | H7B | 76.4° | 180.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
