MTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C | N | sing | 1.34Å | 1.34Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| N1 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | N | sing | 1.40Å | 1.23Å | Aromatic |
| N | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.47Å | 1.39Å | |
| C7 | N3 | doub | 1.30Å | 1.35Å | |
| C7 | C8 | sing | 1.50Å | 1.39Å | |
| N3 | C10 | sing | 1.36Å | 1.35Å | |
| C8 | C9 | sing | 1.50Å | 1.40Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | N4 | doub | 1.29Å | 1.33Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | C10 | sing | 1.36Å | 1.35Å | |
| C10 | N5 | doub | 1.32Å | 1.34Å | |
| N5 | C11 | sing | 1.36Å | 1.34Å | |
| C11 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | N6 | sing | 1.48Å | 1.35Å | |
| N6 | O2 | sing | 1.22Å | 1.43Å | |
| N6 | O1 | doub | 1.22Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | N | 104.4° | 108.1° |
| N1 | C | H | 127.8° | 125.9° |
| C | N1 | C1 | 107.2° | 109.8° |
| N | C | H | 127.8° | 126.0° |
| C | N | N2 | 113.7° | 106.3° |
| C | N | C2 | 123.7° | 126.8° |
| N1 | C1 | N2 | 108.3° | 109.0° |
| N1 | C1 | H1 | 125.8° | 125.5° |
| N2 | C1 | H1 | 125.8° | 125.6° |
| C1 | N2 | N | 106.4° | 106.8° |
| N2 | N | C2 | 122.5° | 126.8° |
| N | C2 | C3 | 112.4° | 109.5° |
| N | C2 | H2C1 | 107.8° | 109.5° |
| N | C2 | H2C2 | 108.5° | 109.5° |
| C3 | C2 | H2C1 | 107.8° | 109.5° |
| C3 | C2 | H2C2 | 108.5° | 109.5° |
| C2 | C3 | C4 | 122.0° | 119.9° |
| C2 | C3 | C17 | 118.9° | 119.9° |
| H2C1 | C2 | H2C2 | 111.8° | 109.4° |
| C4 | C3 | C17 | 118.8° | 120.1° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C3 | C17 | C18 | 120.8° | 120.4° |
| C3 | C17 | H17 | 119.6° | 119.8° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.6° |
| C4 | C5 | C7 | 121.4° | 120.2° |
| C18 | C17 | H17 | 119.6° | 119.8° |
| C17 | C18 | C6 | 120.4° | 120.2° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| C6 | C18 | H18 | 119.8° | 119.9° |
| C18 | C6 | C5 | 118.4° | 119.8° |
| C18 | C6 | H6 | 120.8° | 120.1° |
| C5 | C6 | H6 | 120.8° | 120.1° |
| C6 | C5 | C7 | 117.4° | 120.2° |
| C5 | C7 | N3 | 120.5° | 119.5° |
| C5 | C7 | C8 | 119.0° | 119.4° |
| N3 | C7 | C8 | 120.3° | 121.1° |
| C7 | N3 | C10 | 121.7° | 120.9° |
| C7 | C8 | C9 | 115.4° | 110.5° |
| C7 | C8 | H8C1 | 106.2° | 109.3° |
| C7 | C8 | H8C2 | 107.6° | 109.3° |
| N3 | C10 | N4 | 119.6° | 120.5° |
| N3 | C10 | N5 | 120.7° | 119.8° |
| C9 | C8 | H8C1 | 106.2° | 109.3° |
| C9 | C8 | H8C2 | 107.6° | 109.3° |
| C8 | C9 | N4 | 123.1° | 121.4° |
| C8 | C9 | H9 | 118.4° | 119.3° |
| H8C1 | C8 | H8C2 | 114.2° | 109.1° |
| N4 | C9 | H9 | 118.4° | 119.3° |
| C9 | N4 | C10 | 119.8° | 121.1° |
| N4 | C10 | N5 | 119.7° | 119.7° |
| C10 | N5 | C11 | 125.0° | 120.0° |
| N5 | C11 | C14 | 122.1° | 120.1° |
| N5 | C11 | C12 | 119.8° | 120.2° |
| C14 | C11 | C12 | 118.1° | 119.7° |
| C11 | C14 | C15 | 121.3° | 119.8° |
| C11 | C14 | H14 | 119.4° | 120.1° |
| C11 | C12 | C13 | 122.1° | 119.9° |
| C11 | C12 | H12 | 119.0° | 120.1° |
| C15 | C14 | H14 | 119.3° | 120.1° |
| C14 | C15 | C16 | 118.8° | 120.2° |
| C14 | C15 | N6 | 121.8° | 119.9° |
| C13 | C12 | H12 | 119.0° | 120.0° |
| C12 | C13 | C16 | 118.4° | 120.1° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| C16 | C13 | H13 | 120.8° | 119.9° |
| C13 | C16 | C15 | 121.3° | 120.4° |
| C13 | C16 | H16 | 119.4° | 119.8° |
| C15 | C16 | H16 | 119.3° | 119.9° |
| C16 | C15 | N6 | 119.4° | 119.9° |
| C15 | N6 | O2 | 119.2° | 120.0° |
| C15 | N6 | O1 | 123.2° | 120.0° |
| O2 | N6 | O1 | 117.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | N | H | 180.0° | 179.8° |
| C | N1 | C1 | N2 | 0.5° | 0.0° |
| C | N1 | C1 | H1 | 179.5° | 180.0° |
| N1 | C | N | N2 | 0.8° | 0.1° |
| N1 | C | N | C2 | 177.5° | 180.0° |
| N | C | N1 | C1 | 0.8° | 0.1° |
| C | N | N2 | C1 | 0.5° | 0.0° |
| C | N | N2 | C2 | 176.7° | 180.0° |
| C | N | C2 | C3 | 37.3° | 125.1° |
| C | N | C2 | H2C1 | 156.0° | 115.0° |
| C | N | C2 | H2C2 | 82.7° | 5.0° |
| H | C | N1 | C1 | 179.2° | 179.7° |
| H | C | N | N2 | 179.2° | 179.7° |
| H | C | N | C2 | 2.5° | 0.2° |
| N1 | C1 | N2 | H1 | 180.0° | 179.9° |
| N1 | C1 | N2 | N | 0.0° | 0.0° |
| C1 | N2 | N | C2 | 177.2° | 180.0° |
| H1 | C1 | N2 | N | 180.0° | 179.9° |
| N2 | N | C2 | C3 | 146.3° | 55.0° |
| N2 | N | C2 | H2C1 | 27.6° | 65.0° |
| N2 | N | C2 | H2C2 | 93.7° | 175.0° |
| N | C2 | C3 | H2C1 | 118.7° | 120.0° |
| N | C2 | C3 | H2C2 | 120.0° | 120.0° |
| N | C2 | H2C1 | H2C2 | 119.2° | 120.0° |
| N | C2 | C3 | C4 | 96.9° | 90.0° |
| N | C2 | C3 | C17 | 89.4° | 90.3° |
| C3 | C2 | H2C1 | H2C2 | 119.2° | 120.0° |
| C2 | C3 | C4 | C17 | 173.7° | 179.7° |
| C2 | C3 | C4 | C5 | 176.4° | 180.0° |
| C2 | C3 | C4 | H4 | 3.6° | 0.0° |
| C2 | C3 | C17 | C18 | 177.1° | 180.0° |
| C2 | C3 | C17 | H17 | 2.9° | 0.0° |
| H2C1 | C2 | C3 | C4 | 144.4° | 30.0° |
| H2C1 | C2 | C3 | C17 | 29.3° | 149.7° |
| H2C2 | C2 | C3 | C4 | 23.1° | 150.0° |
| H2C2 | C2 | C3 | C17 | 150.6° | 29.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C17 | C18 | 3.3° | 0.3° |
| C4 | C3 | C17 | H17 | 176.8° | 179.8° |
| C3 | C4 | C5 | C6 | 3.5° | 0.1° |
| C3 | C4 | C5 | C7 | 177.9° | 180.0° |
| C17 | C3 | C4 | C5 | 2.7° | 0.3° |
| C17 | C3 | C4 | H4 | 177.3° | 179.8° |
| C3 | C17 | C18 | H17 | 180.0° | 179.9° |
| C3 | C17 | C18 | C6 | 4.5° | 0.0° |
| C3 | C17 | C18 | H18 | 175.5° | 180.0° |
| C4 | C5 | C6 | C18 | 4.6° | 0.2° |
| C4 | C5 | C6 | C7 | 174.6° | 179.9° |
| C4 | C5 | C6 | H6 | 175.4° | 179.9° |
| C4 | C5 | C7 | N3 | 11.4° | 0.0° |
| C4 | C5 | C7 | C8 | 163.9° | 179.7° |
| H4 | C4 | C5 | C6 | 176.5° | 180.0° |
| H4 | C4 | C5 | C7 | 2.1° | 0.1° |
| C17 | C18 | C6 | H18 | 180.0° | 180.0° |
| C17 | C18 | C6 | C5 | 5.1° | 0.3° |
| C17 | C18 | C6 | H6 | 174.9° | 179.9° |
| H17 | C17 | C18 | C6 | 175.5° | 180.0° |
| H17 | C17 | C18 | H18 | 4.5° | 0.1° |
| C18 | C6 | C5 | H6 | 180.0° | 179.7° |
| C18 | C6 | C5 | C7 | 179.2° | 179.7° |
| H18 | C18 | C6 | C5 | 174.9° | 179.7° |
| H18 | C18 | C6 | H6 | 5.1° | 0.0° |
| C6 | C5 | C7 | N3 | 174.0° | 179.9° |
| C6 | C5 | C7 | C8 | 10.7° | 0.2° |
| H6 | C6 | C5 | C7 | 0.8° | 0.0° |
| C5 | C7 | N3 | C8 | 175.2° | 179.7° |
| C5 | C7 | N3 | C10 | 177.3° | 179.7° |
| C5 | C7 | C8 | C9 | 177.5° | 164.0° |
| C5 | C7 | C8 | H8C1 | 65.1° | 43.7° |
| C5 | C7 | C8 | H8C2 | 57.5° | 75.6° |
| N3 | C7 | C8 | C9 | 2.2° | 15.7° |
| N3 | C7 | C8 | H8C1 | 119.6° | 136.1° |
| N3 | C7 | C8 | H8C2 | 117.8° | 104.6° |
| C7 | N3 | C10 | N4 | 0.2° | 17.9° |
| C7 | N3 | C10 | N5 | 176.7° | 162.2° |
| C8 | C7 | N3 | C10 | 2.1° | 0.0° |
| C7 | C8 | C9 | H8C1 | 117.4° | 120.3° |
| C7 | C8 | C9 | H8C2 | 120.0° | 120.4° |
| C7 | C8 | H8C1 | H8C2 | 118.4° | 119.4° |
| C7 | C8 | C9 | N4 | 0.7° | 16.0° |
| C7 | C8 | C9 | H9 | 179.3° | 164.0° |
| N3 | C10 | N4 | C9 | 1.3° | 17.7° |
| N3 | C10 | N4 | N5 | 176.9° | 180.0° |
| N3 | C10 | N5 | C11 | 5.7° | 0.0° |
| C9 | C8 | H8C1 | H8C2 | 118.3° | 119.5° |
| C8 | C9 | N4 | H9 | 180.0° | 179.9° |
| C8 | C9 | N4 | C10 | 1.1° | 0.5° |
| H8C1 | C8 | C9 | N4 | 118.1° | 136.3° |
| H8C1 | C8 | C9 | H9 | 62.0° | 43.7° |
| H8C2 | C8 | C9 | N4 | 119.3° | 104.3° |
| H8C2 | C8 | C9 | H9 | 60.6° | 75.6° |
| C9 | N4 | C10 | N5 | 178.3° | 162.3° |
| H9 | C9 | N4 | C10 | 178.9° | 179.6° |
| N4 | C10 | N5 | C11 | 171.2° | 180.0° |
| C10 | N5 | C11 | C14 | 11.4° | 135.0° |
| C10 | N5 | C11 | C12 | 168.1° | 45.3° |
| N5 | C11 | C14 | C12 | 179.5° | 179.7° |
| N5 | C11 | C14 | C15 | 177.2° | 180.0° |
| N5 | C11 | C14 | H14 | 2.8° | 0.0° |
| N5 | C11 | C12 | C13 | 178.2° | 180.0° |
| N5 | C11 | C12 | H12 | 1.7° | 0.0° |
| C11 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C11 | C12 | C13 | 2.3° | 0.3° |
| C14 | C11 | C12 | H12 | 177.8° | 179.7° |
| C11 | C14 | C15 | C16 | 1.8° | 0.0° |
| C11 | C14 | C15 | N6 | 179.9° | 180.0° |
| C12 | C11 | C14 | C15 | 3.4° | 0.3° |
| C12 | C11 | C14 | H14 | 176.7° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 0.4° | 0.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C16 | C13 | 0.9° | 0.3° |
| C14 | C15 | C16 | N6 | 178.2° | 180.0° |
| C14 | C15 | C16 | H16 | 179.1° | 179.9° |
| C14 | C15 | N6 | O2 | 164.4° | 0.1° |
| C14 | C15 | N6 | O1 | 12.2° | 180.0° |
| H14 | C14 | C15 | C16 | 178.2° | 180.0° |
| H14 | C14 | C15 | N6 | 0.1° | 0.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | C15 | 2.0° | 0.3° |
| C12 | C13 | C16 | H16 | 178.0° | 179.9° |
| H12 | C12 | C13 | C16 | 179.6° | 180.0° |
| H12 | C12 | C13 | H13 | 0.4° | 0.0° |
| C13 | C16 | C15 | H16 | 180.0° | 179.7° |
| C13 | C16 | C15 | N6 | 177.2° | 179.7° |
| H13 | C13 | C16 | C15 | 178.0° | 179.7° |
| H13 | C13 | C16 | H16 | 2.0° | 0.1° |
| C16 | C15 | N6 | O2 | 13.8° | 179.9° |
| C16 | C15 | N6 | O1 | 169.6° | 0.0° |
| H16 | C16 | C15 | N6 | 2.7° | 0.1° |
| C15 | N6 | O2 | O1 | 176.8° | 179.9° |
