MBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | S3 | doub | 1.73Å | 1.79Å | Aromatic |
| C2 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| S3 | C4 | sing | 1.73Å | 1.78Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.45Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N15 | sing | 1.39Å | 1.29Å | |
| C9 | C10 | sing | 1.35Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N18 | sing | 1.39Å | 1.41Å | |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| N15 | C17 | sing | 1.46Å | 1.44Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N18 | C19 | sing | 1.46Å | 1.47Å | |
| N18 | C20 | sing | 1.46Å | 1.48Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C1 | N6 | 119.3° | 120.7° |
| C14 | C1 | C2 | 117.5° | 116.8° |
| C1 | C14 | C13 | 120.2° | 120.0° |
| C1 | C14 | H14 | 119.9° | 120.0° |
| N6 | C1 | C2 | 123.1° | 122.4° |
| C1 | N6 | C5 | 132.6° | 132.7° |
| C1 | C2 | S3 | 116.9° | 115.5° |
| C1 | C2 | C11 | 123.1° | 121.3° |
| S3 | C2 | C11 | 120.1° | 123.2° |
| C2 | S3 | C4 | 108.3° | 111.5° |
| C2 | C11 | C12 | 119.5° | 118.7° |
| C2 | C11 | H11 | 120.3° | 120.6° |
| S3 | C4 | C7 | 124.4° | 123.2° |
| S3 | C4 | C5 | 116.1° | 115.5° |
| C7 | C4 | C5 | 119.5° | 121.3° |
| C4 | C7 | C8 | 128.0° | 118.7° |
| C4 | C7 | H7 | 116.0° | 120.6° |
| C4 | C5 | N6 | 123.0° | 122.4° |
| C4 | C5 | C10 | 117.0° | 116.8° |
| N6 | C5 | C10 | 120.0° | 120.7° |
| C5 | C10 | C9 | 116.7° | 120.0° |
| C5 | C10 | H10 | 121.6° | 120.0° |
| C8 | C7 | H7 | 116.0° | 120.6° |
| C7 | C8 | C9 | 110.0° | 120.6° |
| C7 | C8 | N15 | 123.9° | 119.7° |
| C9 | C8 | N15 | 126.1° | 119.7° |
| C8 | C9 | C10 | 128.7° | 122.5° |
| C8 | C9 | H9 | 115.7° | 118.8° |
| C8 | N15 | C16 | 127.4° | 120.0° |
| C8 | N15 | C17 | 127.0° | 120.0° |
| C10 | C9 | H9 | 115.6° | 118.7° |
| C9 | C10 | H10 | 121.6° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.6° |
| C11 | C12 | N18 | 120.2° | 119.7° |
| C11 | C12 | C13 | 119.0° | 120.6° |
| N18 | C12 | C13 | 120.7° | 119.7° |
| C12 | N18 | C19 | 120.9° | 120.0° |
| C12 | N18 | C20 | 121.8° | 120.0° |
| C12 | C13 | C14 | 120.7° | 122.5° |
| C12 | C13 | H13 | 119.6° | 118.8° |
| C14 | C13 | H13 | 119.7° | 118.7° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C16 | N15 | C17 | 105.6° | 120.0° |
| N15 | C16 | H161 | 109.5° | 109.5° |
| N15 | C16 | H162 | 109.5° | 109.5° |
| N15 | C16 | H163 | 109.5° | 109.5° |
| N15 | C17 | H171 | 109.5° | 109.4° |
| N15 | C17 | H172 | 109.4° | 109.5° |
| N15 | C17 | H173 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| C19 | N18 | C20 | 117.1° | 120.0° |
| N18 | C19 | H191 | 109.5° | 109.5° |
| N18 | C19 | H192 | 109.5° | 109.5° |
| N18 | C19 | H193 | 109.5° | 109.5° |
| N18 | C20 | H201 | 109.5° | 109.5° |
| N18 | C20 | H202 | 109.5° | 109.5° |
| N18 | C20 | H203 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C1 | N6 | C2 | 179.1° | 179.7° |
| C14 | C1 | C2 | S3 | 179.6° | 180.0° |
| C14 | C1 | C2 | C11 | 1.3° | 0.0° |
| C14 | C1 | N6 | C5 | 178.6° | 179.6° |
| C1 | C14 | C13 | C12 | 0.2° | 0.1° |
| C1 | C14 | C13 | H14 | 180.0° | 179.8° |
| C1 | C14 | C13 | H13 | 179.8° | 179.9° |
| N6 | C1 | C2 | S3 | 1.3° | 0.3° |
| N6 | C1 | C2 | C11 | 177.8° | 179.7° |
| C1 | N6 | C5 | C4 | 1.2° | 0.6° |
| C1 | N6 | C5 | C10 | 178.3° | 179.6° |
| N6 | C1 | C14 | C13 | 177.9° | 179.7° |
| N6 | C1 | C14 | H14 | 2.1° | 0.1° |
| C1 | C2 | S3 | C11 | 179.1° | 180.0° |
| C1 | C2 | S3 | C4 | 1.9° | 0.0° |
| C2 | C1 | N6 | C5 | 0.4° | 0.6° |
| C1 | C2 | C11 | C12 | 0.2° | 0.0° |
| C1 | C2 | C11 | H11 | 179.8° | 180.0° |
| C2 | C1 | C14 | C13 | 1.2° | 0.0° |
| C2 | C1 | C14 | H14 | 178.8° | 179.8° |
| C2 | S3 | C4 | C7 | 178.0° | 180.0° |
| C2 | S3 | C4 | C5 | 1.2° | 0.0° |
| S3 | C2 | C11 | C12 | 179.3° | 180.0° |
| S3 | C2 | C11 | H11 | 0.7° | 0.1° |
| C11 | C2 | S3 | C4 | 177.3° | 180.0° |
| C2 | C11 | C12 | H11 | 180.0° | 180.0° |
| C2 | C11 | C12 | N18 | 178.2° | 180.0° |
| C2 | C11 | C12 | C13 | 0.8° | 0.0° |
| S3 | C4 | C7 | C5 | 179.2° | 179.9° |
| S3 | C4 | C5 | N6 | 0.1° | 0.3° |
| S3 | C4 | C5 | C10 | 179.4° | 180.0° |
| S3 | C4 | C7 | C8 | 179.0° | 180.0° |
| S3 | C4 | C7 | H7 | 1.0° | 0.1° |
| C7 | C4 | C5 | N6 | 179.4° | 179.7° |
| C7 | C4 | C5 | C10 | 0.1° | 0.0° |
| C4 | C7 | C8 | H7 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 0.3° | 0.0° |
| C4 | C7 | C8 | N15 | 179.7° | 180.0° |
| C4 | C5 | N6 | C10 | 179.5° | 179.7° |
| C5 | C4 | C7 | C8 | 0.2° | 0.0° |
| C5 | C4 | C7 | H7 | 179.8° | 180.0° |
| C4 | C5 | C10 | C9 | 0.3° | 0.0° |
| C4 | C5 | C10 | H10 | 179.7° | 179.9° |
| N6 | C5 | C10 | C9 | 179.2° | 179.7° |
| N6 | C5 | C10 | H10 | 0.8° | 0.3° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| C7 | C8 | C9 | N15 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C7 | C8 | N15 | C16 | 0.2° | 0.0° |
| C7 | C8 | N15 | C17 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | N15 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C8 | N15 | C16 | 179.8° | 180.0° |
| C9 | C8 | N15 | C17 | 0.1° | 0.0° |
| N15 | C8 | C9 | C10 | 179.9° | 179.9° |
| N15 | C8 | C9 | H9 | 0.0° | 0.0° |
| C8 | N15 | C16 | C17 | 179.9° | 180.0° |
| C8 | N15 | C16 | H161 | 22.8° | 89.9° |
| C8 | N15 | C16 | H162 | 142.9° | 150.0° |
| C8 | N15 | C16 | H163 | 97.1° | 30.0° |
| C8 | N15 | C17 | H171 | 178.1° | 90.1° |
| C8 | N15 | C17 | H172 | 58.2° | 150.0° |
| C8 | N15 | C17 | H173 | 61.9° | 30.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C11 | C12 | N18 | C13 | 179.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C11 | C12 | C13 | H13 | 179.2° | 179.9° |
| C11 | C12 | N18 | C19 | 177.1° | 0.0° |
| C11 | C12 | N18 | C20 | 0.4° | 180.0° |
| H11 | C11 | C12 | N18 | 1.8° | 0.0° |
| H11 | C11 | C12 | C13 | 179.2° | 180.0° |
| N18 | C12 | C13 | C14 | 178.2° | 179.9° |
| N18 | C12 | C13 | H13 | 1.8° | 0.1° |
| C12 | N18 | C19 | C20 | 176.9° | 179.9° |
| C12 | N18 | C19 | H191 | 19.5° | 90.0° |
| C12 | N18 | C19 | H192 | 100.5° | 150.0° |
| C12 | N18 | C19 | H193 | 139.4° | 29.9° |
| C12 | N18 | C20 | H201 | 165.9° | 90.0° |
| C12 | N18 | C20 | H202 | 45.9° | 150.0° |
| C12 | N18 | C20 | H203 | 74.1° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C12 | N18 | C19 | 2.0° | 180.0° |
| C13 | C12 | N18 | C20 | 178.7° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
| N15 | C16 | H161 | H162 | 120.0° | 120.1° |
| N15 | C16 | H161 | H163 | 120.0° | 120.0° |
| N15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | N15 | C17 | H171 | 2.0° | 90.0° |
| C16 | N15 | C17 | H172 | 122.0° | 30.0° |
| C16 | N15 | C17 | H173 | 118.0° | 150.0° |
| C17 | N15 | C16 | H161 | 157.3° | 90.0° |
| C17 | N15 | C16 | H162 | 37.3° | 30.0° |
| C17 | N15 | C16 | H163 | 82.7° | 150.1° |
| N15 | C17 | H171 | H172 | 120.0° | 120.0° |
| N15 | C17 | H171 | H173 | 120.0° | 120.0° |
| N15 | C17 | H172 | H173 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 119.9° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| N18 | C19 | H191 | H192 | 120.0° | 120.1° |
| N18 | C19 | H191 | H193 | 120.0° | 120.0° |
| N18 | C19 | H192 | H193 | 120.0° | 120.1° |
| C19 | N18 | C20 | H201 | 10.9° | 89.9° |
| C19 | N18 | C20 | H202 | 130.9° | 30.1° |
| C19 | N18 | C20 | H203 | 109.1° | 150.0° |
| C20 | N18 | C19 | H191 | 163.7° | 90.1° |
| C20 | N18 | C19 | H192 | 76.3° | 29.9° |
| C20 | N18 | C19 | H193 | 43.7° | 150.0° |
| N18 | C20 | H201 | H202 | 120.0° | 120.0° |
| N18 | C20 | H201 | H203 | 120.0° | 120.0° |
| N18 | C20 | H202 | H203 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
