MQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N2 | C6 | doub | 1.31Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.39Å | |
| C2 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| N3 | C10 | sing | 1.40Å | 1.40Å | |
| C15 | O1 | sing | 1.43Å | 1.43Å | |
| C16 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.38Å | |
| N1 | C1 | doub | 1.30Å | 1.40Å | |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.39Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N2 | 117.3° | 119.0° |
| C7 | C6 | C8 | 121.9° | 119.1° |
| C6 | C7 | H15 | 109.5° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C6 | N2 | C5 | 119.3° | 121.7° |
| N2 | C6 | C8 | 120.7° | 121.9° |
| N2 | C5 | C4 | 118.4° | 120.7° |
| N2 | C5 | C17 | 121.1° | 119.9° |
| C6 | C8 | C9 | 120.4° | 119.6° |
| C6 | C8 | H4 | 119.8° | 120.2° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C4 | C5 | C17 | 120.4° | 119.4° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.9° |
| C4 | C3 | H2 | 119.4° | 119.5° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C5 | C17 | C9 | 119.8° | 118.9° |
| C5 | C17 | C18 | 118.8° | 119.9° |
| C8 | C9 | C17 | 118.4° | 117.9° |
| C8 | C9 | N3 | 120.8° | 121.1° |
| C9 | C8 | H4 | 119.8° | 120.1° |
| C3 | C2 | C18 | 118.2° | 120.4° |
| C3 | C2 | C1 | 120.9° | 119.8° |
| C2 | C3 | H2 | 119.5° | 119.6° |
| C9 | C17 | C18 | 121.3° | 121.2° |
| C17 | C9 | N3 | 120.7° | 121.0° |
| C17 | C18 | C2 | 121.2° | 119.4° |
| C17 | C18 | H1 | 119.4° | 120.3° |
| C9 | N3 | C10 | 131.4° | 120.0° |
| C9 | N3 | H14 | 114.3° | 120.1° |
| C18 | C2 | C1 | 120.9° | 119.9° |
| C2 | C18 | H1 | 119.4° | 120.2° |
| C2 | C1 | N1 | 119.5° | 119.9° |
| C2 | C1 | N4 | 119.9° | 120.0° |
| N3 | C10 | C16 | 121.6° | 120.0° |
| N3 | C10 | C11 | 118.8° | 120.1° |
| C10 | N3 | H14 | 114.3° | 120.0° |
| C15 | O1 | C14 | 120.7° | 117.0° |
| O1 | C15 | H18 | 109.5° | 109.5° |
| O1 | C15 | H20 | 109.5° | 109.5° |
| O1 | C15 | H19 | 109.4° | 109.5° |
| C10 | C16 | C14 | 119.9° | 119.9° |
| C16 | C10 | C11 | 119.4° | 119.9° |
| C10 | C16 | H5 | 120.0° | 120.1° |
| C16 | C14 | O1 | 118.3° | 120.0° |
| C16 | C14 | C13 | 120.2° | 120.0° |
| C14 | C16 | H5 | 120.0° | 120.0° |
| O1 | C14 | C13 | 121.5° | 120.0° |
| N1 | C1 | N4 | 120.5° | 120.0° |
| C1 | N1 | H11 | 112.0° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C10 | C11 | H8 | 119.8° | 119.9° |
| C1 | N4 | H10 | 120.0° | 120.0° |
| C1 | N4 | H9 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H6 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| C11 | C12 | H7 | 120.0° | 119.9° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | 120.0° | 119.9° |
| H10 | N4 | H9 | 120.0° | 120.0° |
| H15 | C7 | H17 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.4° | 109.5° |
| H17 | C7 | H16 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N2 | C8 | 177.0° | 180.0° |
| C7 | C6 | N2 | C5 | 171.0° | 180.0° |
| C7 | C6 | C8 | C9 | 173.0° | 178.6° |
| C6 | C7 | H15 | H17 | 120.0° | 120.0° |
| C6 | C7 | H15 | H16 | 120.0° | 120.0° |
| C6 | C7 | H17 | H16 | 120.0° | 120.0° |
| C7 | C6 | C8 | H4 | 7.0° | 0.1° |
| C6 | N2 | C5 | C4 | 176.4° | 180.0° |
| C6 | N2 | C5 | C17 | 4.1° | 0.8° |
| N2 | C6 | C8 | C9 | 3.8° | 1.5° |
| N2 | C6 | C7 | H15 | 0.0° | 90.0° |
| N2 | C6 | C7 | H17 | 120.0° | 150.0° |
| N2 | C6 | C7 | H16 | 120.0° | 30.0° |
| N2 | C6 | C8 | H4 | 176.2° | 180.0° |
| C5 | N2 | C6 | C8 | 6.0° | 0.1° |
| N2 | C5 | C4 | C17 | 179.5° | 179.2° |
| N2 | C5 | C4 | C3 | 179.6° | 179.9° |
| N2 | C5 | C17 | C9 | 0.1° | 0.2° |
| N2 | C5 | C17 | C18 | 179.5° | 179.8° |
| N2 | C5 | C4 | H3 | 0.4° | 0.8° |
| C6 | C8 | C9 | H4 | 180.0° | 178.5° |
| C6 | C8 | C9 | C17 | 0.4° | 2.0° |
| C6 | C8 | C9 | N3 | 176.5° | 179.2° |
| C8 | C6 | C7 | H15 | 176.9° | 89.9° |
| C8 | C6 | C7 | H17 | 63.1° | 30.0° |
| C8 | C6 | C7 | H16 | 57.0° | 150.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.1° |
| C5 | C4 | C3 | C2 | 1.2° | 0.6° |
| C4 | C5 | C17 | C9 | 179.4° | 179.4° |
| C4 | C5 | C17 | C18 | 0.0° | 0.5° |
| C5 | C4 | C3 | H2 | 178.8° | 179.5° |
| C3 | C4 | C5 | C17 | 0.9° | 0.8° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C18 | 0.5° | 0.1° |
| C4 | C3 | C2 | C1 | 179.0° | 179.7° |
| C5 | C17 | C9 | C8 | 2.3° | 1.2° |
| C5 | C17 | C9 | C18 | 179.4° | 179.9° |
| C5 | C17 | C9 | N3 | 178.4° | 180.0° |
| C5 | C17 | C18 | C2 | 0.8° | 0.0° |
| C5 | C17 | C18 | H1 | 179.2° | 180.0° |
| C17 | C5 | C4 | H3 | 179.1° | 180.0° |
| C8 | C9 | C17 | N3 | 176.1° | 178.8° |
| C8 | C9 | C17 | C18 | 178.4° | 178.9° |
| C8 | C9 | N3 | C10 | 38.1° | 7.4° |
| C8 | C9 | N3 | H14 | 141.9° | 172.5° |
| C3 | C2 | C18 | C17 | 0.5° | 0.2° |
| C3 | C2 | C18 | C1 | 179.4° | 179.8° |
| C3 | C2 | C1 | N1 | 3.2° | 179.7° |
| C3 | C2 | C1 | N4 | 174.4° | 0.3° |
| C3 | C2 | C18 | H1 | 179.5° | 179.8° |
| C2 | C3 | C4 | H3 | 178.9° | 179.8° |
| C9 | C17 | C18 | C2 | 179.8° | 179.9° |
| C17 | C9 | N3 | C10 | 145.9° | 171.4° |
| C9 | C17 | C18 | H1 | 0.1° | 0.1° |
| C17 | C9 | C8 | H4 | 179.6° | 179.5° |
| C17 | C9 | N3 | H14 | 34.1° | 8.7° |
| C18 | C17 | C9 | N3 | 2.3° | 0.1° |
| C17 | C18 | C2 | H1 | 180.0° | 180.0° |
| C17 | C18 | C2 | C1 | 180.0° | 180.0° |
| C9 | N3 | C10 | H14 | 180.0° | 179.9° |
| C9 | N3 | C10 | C16 | 20.3° | 41.8° |
| C9 | N3 | C10 | C11 | 163.1° | 138.5° |
| N3 | C9 | C8 | H4 | 3.5° | 0.7° |
| C18 | C2 | C1 | N1 | 176.3° | 0.0° |
| C18 | C2 | C1 | N4 | 6.1° | 180.0° |
| C18 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | N1 | N4 | 177.6° | 180.0° |
| C2 | C1 | N1 | H11 | 177.6° | 180.0° |
| C2 | C1 | N4 | H10 | 177.6° | 180.0° |
| C2 | C1 | N4 | H9 | 2.4° | 0.0° |
| C1 | C2 | C18 | H1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 1.0° | 0.2° |
| N3 | C10 | C16 | C11 | 176.6° | 179.7° |
| N3 | C10 | C16 | C14 | 177.1° | 179.9° |
| N3 | C10 | C11 | C12 | 176.8° | 179.9° |
| N3 | C10 | C16 | H5 | 2.8° | 0.1° |
| N3 | C10 | C11 | H8 | 3.1° | 0.0° |
| C15 | O1 | C14 | C16 | 121.0° | 180.0° |
| C15 | O1 | C14 | C13 | 61.4° | 0.0° |
| O1 | C15 | H18 | H20 | 120.0° | 120.0° |
| O1 | C15 | H18 | H19 | 120.0° | 120.0° |
| O1 | C15 | H20 | H19 | 120.0° | 120.0° |
| C10 | C16 | C14 | H5 | 180.0° | 180.0° |
| C10 | C16 | C14 | O1 | 178.1° | 179.9° |
| C10 | C16 | C14 | C13 | 0.5° | 0.0° |
| C16 | C10 | C11 | C12 | 0.2° | 0.3° |
| C16 | C10 | N3 | H14 | 159.7° | 138.3° |
| C16 | C10 | C11 | H8 | 179.8° | 179.6° |
| C16 | C14 | O1 | C13 | 177.6° | 179.9° |
| C14 | C16 | C10 | C11 | 0.6° | 0.3° |
| C16 | C14 | C13 | C12 | 0.0° | 0.3° |
| C16 | C14 | C13 | H6 | 180.0° | 180.0° |
| O1 | C14 | C13 | C12 | 177.6° | 179.8° |
| O1 | C14 | C16 | H5 | 1.8° | 0.0° |
| O1 | C14 | C13 | H6 | 2.4° | 0.1° |
| C14 | O1 | C15 | H18 | 180.0° | 60.0° |
| C14 | O1 | C15 | H20 | 60.0° | 60.0° |
| C14 | O1 | C15 | H19 | 60.0° | 180.0° |
| N1 | C1 | N4 | H10 | 0.0° | 0.0° |
| N1 | C1 | N4 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | N3 | H14 | 16.9° | 41.4° |
| C11 | C10 | C16 | H5 | 179.4° | 179.8° |
| C10 | C11 | C12 | H7 | 179.7° | 180.0° |
| N4 | C1 | N1 | H11 | 0.0° | 0.0° |
| C1 | N4 | H10 | H9 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.3° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C13 | C14 | C16 | H5 | 179.5° | 180.0° |
| C14 | C13 | C12 | H7 | 179.6° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C13 | C12 | C11 | H8 | 179.7° | 179.9° |
| H2 | C3 | C4 | H3 | 1.1° | 0.4° |
| H15 | C7 | H17 | H16 | 119.9° | 120.0° |
| H8 | C11 | C12 | H7 | 0.3° | 0.1° |
| H7 | C12 | C13 | H6 | 0.4° | 0.0° |
| H18 | C15 | H20 | H19 | 120.0° | 120.0° |
