QMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O | sing | 1.36Å | 1.38Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | O | sing | 1.43Å | 1.46Å | |
| C5 | C12 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.40Å | 1.40Å | |
| N | C | sing | 1.39Å | 1.34Å | |
| C | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | N2 | doub | 1.28Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.1° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C10 | C9 | H21 | 120.0° | 119.9° |
| C10 | C11 | C6 | 119.2° | 120.0° |
| C11 | C10 | H9 | 119.8° | 120.0° |
| C10 | C11 | H10 | 120.4° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H20 | 119.8° | 120.0° |
| C8 | C9 | H21 | 120.0° | 119.9° |
| C11 | C6 | C7 | 120.8° | 119.9° |
| C11 | C6 | O | 121.7° | 120.1° |
| C6 | C11 | H10 | 120.4° | 120.0° |
| C8 | C7 | C6 | 119.2° | 120.0° |
| C8 | C7 | H6 | 120.4° | 120.0° |
| C7 | C8 | H20 | 119.8° | 120.0° |
| C7 | C6 | O | 117.4° | 120.0° |
| C6 | C7 | H6 | 120.4° | 120.0° |
| C6 | O | C5 | 118.7° | 117.0° |
| C4 | C5 | O | 108.6° | 109.5° |
| C4 | C5 | C12 | 111.0° | 109.2° |
| C5 | C4 | C3 | 111.0° | 109.2° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.6° |
| C4 | C5 | H5 | 110.2° | 109.5° |
| O | C5 | C12 | 105.8° | 109.5° |
| O | C5 | H5 | 111.0° | 109.5° |
| C5 | C12 | N1 | 106.3° | 109.6° |
| C12 | C5 | H5 | 110.2° | 109.5° |
| C5 | C12 | H11 | 110.3° | 109.5° |
| C5 | C12 | H12 | 110.3° | 109.4° |
| C4 | C3 | C2 | 110.9° | 109.3° |
| C4 | C3 | H1 | 109.1° | 109.5° |
| C4 | C3 | H2 | 109.1° | 109.5° |
| C3 | C4 | H3 | 109.1° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| C12 | N1 | C2 | 115.4° | 111.2° |
| C12 | N1 | C1 | 122.1° | 111.0° |
| N1 | C12 | H11 | 110.2° | 109.4° |
| N1 | C12 | H12 | 110.3° | 109.5° |
| C3 | C2 | N1 | 110.5° | 109.5° |
| C2 | C3 | H1 | 109.1° | 109.5° |
| C2 | C3 | H2 | 109.1° | 109.5° |
| C3 | C2 | H17 | 109.2° | 109.4° |
| C3 | C2 | H18 | 109.2° | 109.5° |
| C2 | N1 | C1 | 118.3° | 111.0° |
| N1 | C2 | H17 | 109.2° | 109.5° |
| N1 | C2 | H18 | 109.2° | 109.4° |
| N1 | C1 | C | 119.6° | 121.0° |
| N1 | C1 | C13 | 122.2° | 121.1° |
| N | C | C1 | 123.2° | 120.1° |
| N | C | N3 | 115.7° | 120.1° |
| C | N | H7 | 109.5° | 120.0° |
| C | N | H8 | 109.5° | 120.0° |
| C1 | C | N3 | 121.0° | 119.7° |
| C | C1 | C13 | 118.1° | 117.9° |
| C | N3 | N2 | 120.6° | 122.3° |
| C1 | C13 | C14 | 117.8° | 117.9° |
| C1 | C13 | H13 | 121.1° | 121.0° |
| N3 | N2 | C14 | 120.4° | 122.3° |
| C13 | C14 | N2 | 122.0° | 119.9° |
| C13 | C14 | C15 | 122.1° | 120.1° |
| C14 | C13 | H13 | 121.1° | 121.1° |
| N2 | C14 | C15 | 115.8° | 120.0° |
| C14 | C15 | C20 | 119.8° | 120.1° |
| C14 | C15 | C16 | 121.9° | 120.2° |
| C20 | C15 | C16 | 118.2° | 119.7° |
| C15 | C20 | C19 | 120.8° | 119.9° |
| C15 | C20 | H19 | 119.6° | 120.1° |
| C15 | C16 | O1 | 118.6° | 120.1° |
| C15 | C16 | C17 | 120.7° | 119.8° |
| C20 | C19 | C18 | 120.2° | 120.2° |
| C20 | C19 | H16 | 119.9° | 119.9° |
| C19 | C20 | H19 | 119.6° | 120.0° |
| O1 | C16 | C17 | 120.8° | 120.1° |
| C16 | O1 | H22 | 109.5° | 114.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H14 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.3° |
| C19 | C18 | H15 | 119.9° | 119.8° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| C18 | C17 | H14 | 120.0° | 120.0° |
| C17 | C18 | H15 | 119.9° | 119.9° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H7 | N | H8 | 109.5° | 120.0° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H9 | 180.0° | 179.1° |
| C10 | C9 | C8 | H21 | 180.0° | 179.2° |
| C9 | C10 | C11 | C6 | 0.4° | 0.6° |
| C10 | C9 | C8 | C7 | 0.2° | 0.6° |
| C9 | C10 | C11 | H10 | 179.6° | 179.4° |
| C10 | C9 | C8 | H20 | 179.8° | 179.4° |
| C11 | C10 | C9 | C8 | 0.0° | 0.9° |
| C10 | C11 | C6 | H10 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.6° | 0.1° |
| C10 | C11 | C6 | O | 176.8° | 179.7° |
| C11 | C10 | C9 | H21 | 179.9° | 180.0° |
| C9 | C8 | C7 | H20 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 0.4° | 0.2° |
| C11 | C6 | C7 | O | 177.6° | 179.8° |
| C11 | C6 | O | C5 | 11.8° | 174.4° |
| C11 | C6 | C7 | H6 | 179.6° | 179.7° |
| C6 | C11 | C10 | H9 | 179.6° | 179.7° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | O | 177.1° | 180.0° |
| C7 | C8 | C9 | H21 | 179.7° | 179.7° |
| C7 | C6 | O | C5 | 165.7° | 5.4° |
| C7 | C6 | C11 | H10 | 179.4° | 179.9° |
| C6 | C7 | C8 | H20 | 180.0° | 179.9° |
| C6 | O | C5 | C4 | 101.4° | 84.9° |
| C6 | O | C5 | C12 | 139.4° | 155.4° |
| C6 | O | C5 | H5 | 19.8° | 35.2° |
| O | C6 | C7 | H6 | 2.8° | 0.1° |
| O | C6 | C11 | H10 | 3.1° | 0.3° |
| C4 | C5 | O | C12 | 119.2° | 119.8° |
| C4 | C5 | O | H5 | 121.2° | 120.1° |
| C4 | C5 | C12 | H5 | 122.3° | 119.9° |
| C5 | C4 | C3 | H3 | 120.3° | 119.9° |
| C5 | C4 | C3 | H4 | 120.3° | 120.0° |
| C4 | C5 | C12 | N1 | 59.4° | 59.2° |
| C5 | C4 | C3 | C2 | 51.5° | 57.7° |
| C5 | C4 | C3 | H1 | 68.7° | 62.3° |
| C5 | C4 | C3 | H2 | 171.8° | 177.6° |
| C5 | C4 | H3 | H4 | 119.3° | 120.2° |
| C4 | C5 | C12 | H11 | 60.0° | 60.8° |
| C4 | C5 | C12 | H12 | 178.9° | 179.2° |
| O | C5 | C12 | H5 | 120.1° | 120.1° |
| O | C5 | C4 | C3 | 58.6° | 62.3° |
| O | C5 | C12 | N1 | 58.1° | 60.8° |
| O | C5 | C4 | H3 | 61.6° | 177.8° |
| O | C5 | C4 | H4 | 178.9° | 57.7° |
| O | C5 | C12 | H11 | 177.6° | 179.2° |
| O | C5 | C12 | H12 | 61.3° | 59.3° |
| C12 | C5 | C4 | C3 | 57.3° | 57.7° |
| C5 | C12 | N1 | H11 | 119.5° | 120.0° |
| C5 | C12 | N1 | H12 | 119.5° | 120.0° |
| C5 | C12 | N1 | C2 | 61.3° | 61.7° |
| C5 | C12 | N1 | C1 | 142.2° | 174.1° |
| C12 | C5 | C4 | H3 | 177.5° | 62.3° |
| C12 | C5 | C4 | H4 | 63.0° | 177.6° |
| C5 | C12 | H11 | H12 | 121.5° | 119.9° |
| C4 | C3 | C2 | H1 | 120.2° | 120.0° |
| C4 | C3 | C2 | H2 | 120.2° | 119.9° |
| C4 | C3 | C2 | N1 | 50.3° | 59.2° |
| C4 | C3 | H1 | H2 | 119.3° | 120.1° |
| C3 | C4 | H3 | H4 | 119.3° | 120.1° |
| C3 | C4 | C5 | H5 | 179.6° | 177.6° |
| C4 | C3 | C2 | H17 | 170.4° | 179.3° |
| C4 | C3 | C2 | H18 | 69.9° | 60.8° |
| C12 | N1 | C2 | C3 | 57.9° | 61.7° |
| C12 | N1 | C2 | C1 | 157.4° | 124.1° |
| C12 | N1 | C1 | C | 54.0° | 120.3° |
| C12 | N1 | C1 | C13 | 122.8° | 60.0° |
| N1 | C12 | C5 | H5 | 178.2° | 179.1° |
| N1 | C12 | H11 | H12 | 121.5° | 120.0° |
| C12 | N1 | C2 | H17 | 178.1° | 178.3° |
| C12 | N1 | C2 | H18 | 62.2° | 58.3° |
| C3 | C2 | N1 | H17 | 120.2° | 120.0° |
| C3 | C2 | N1 | H18 | 120.1° | 120.0° |
| C3 | C2 | N1 | C1 | 144.6° | 174.1° |
| C2 | C3 | H1 | H2 | 119.4° | 120.1° |
| C2 | C3 | C4 | H3 | 171.8° | 62.2° |
| C2 | C3 | C4 | H4 | 68.7° | 177.6° |
| C3 | C2 | H17 | H18 | 119.5° | 119.9° |
| C2 | N1 | C1 | C | 150.2° | 115.5° |
| C2 | N1 | C1 | C13 | 33.1° | 64.2° |
| N1 | C2 | C3 | H1 | 69.9° | 60.8° |
| N1 | C2 | C3 | H2 | 170.5° | 179.1° |
| C2 | N1 | C12 | H11 | 58.2° | 58.3° |
| C2 | N1 | C12 | H12 | 179.2° | 178.2° |
| N1 | C2 | H17 | H18 | 119.5° | 120.0° |
| N1 | C1 | C | N | 10.2° | 0.3° |
| N1 | C1 | C | C13 | 176.9° | 179.7° |
| N1 | C1 | C | N3 | 174.0° | 179.8° |
| N1 | C1 | C13 | C14 | 175.3° | 179.8° |
| C1 | N1 | C12 | H11 | 98.3° | 65.8° |
| C1 | N1 | C12 | H12 | 22.7° | 54.1° |
| N1 | C1 | C13 | H13 | 4.7° | 0.3° |
| C1 | N1 | C2 | H17 | 24.5° | 54.1° |
| C1 | N1 | C2 | H18 | 95.2° | 65.8° |
| N | C | C1 | N3 | 175.8° | 179.9° |
| N | C | C1 | C13 | 172.9° | 180.0° |
| N | C | N3 | N2 | 174.3° | 180.0° |
| C | N | H7 | H8 | 120.0° | 179.9° |
| C1 | C | N3 | N2 | 1.8° | 0.1° |
| C | C1 | C13 | C14 | 1.5° | 0.0° |
| C1 | C | N | H7 | 176.0° | 0.1° |
| C1 | C | N | H8 | 63.9° | 180.0° |
| C | C1 | C13 | H13 | 178.6° | 180.0° |
| N3 | C | C1 | C13 | 2.9° | 0.1° |
| C | N3 | N2 | C14 | 0.8° | 0.0° |
| N3 | C | N | H7 | 0.0° | 180.0° |
| N3 | C | N | H8 | 120.0° | 0.1° |
| C1 | C13 | C14 | H13 | 180.0° | 179.9° |
| C1 | C13 | C14 | N2 | 1.0° | 0.0° |
| C1 | C13 | C14 | C15 | 176.8° | 180.0° |
| N3 | N2 | C14 | C13 | 2.2° | 0.0° |
| N3 | N2 | C14 | C15 | 175.8° | 180.0° |
| C13 | C14 | N2 | C15 | 178.0° | 180.0° |
| C13 | C14 | C15 | C20 | 13.5° | 0.1° |
| C13 | C14 | C15 | C16 | 169.7° | 179.7° |
| N2 | C14 | C15 | C20 | 164.4° | 180.0° |
| N2 | C14 | C15 | C16 | 12.3° | 0.2° |
| N2 | C14 | C13 | H13 | 179.0° | 180.0° |
| C14 | C15 | C20 | C16 | 176.9° | 179.8° |
| C14 | C15 | C20 | C19 | 175.7° | 179.7° |
| C14 | C15 | C16 | O1 | 5.2° | 0.0° |
| C14 | C15 | C16 | C17 | 175.7° | 180.0° |
| C15 | C14 | C13 | H13 | 3.2° | 0.1° |
| C14 | C15 | C20 | H19 | 4.3° | 0.1° |
| C15 | C20 | C19 | H19 | 180.0° | 179.8° |
| C20 | C15 | C16 | O1 | 178.0° | 179.8° |
| C20 | C15 | C16 | C17 | 1.1° | 0.2° |
| C15 | C20 | C19 | C18 | 0.4° | 0.5° |
| C15 | C20 | C19 | H16 | 179.6° | 179.7° |
| C16 | C15 | C20 | C19 | 1.2° | 0.5° |
| C15 | C16 | O1 | C17 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H14 | 179.6° | 179.9° |
| C16 | C15 | C20 | H19 | 178.8° | 179.7° |
| C15 | C16 | O1 | H22 | 180.0° | 90.0° |
| C20 | C19 | C18 | H16 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.4° | 0.3° |
| C20 | C19 | C18 | H15 | 179.6° | 179.7° |
| O1 | C16 | C17 | C18 | 178.7° | 179.9° |
| O1 | C16 | C17 | H14 | 1.3° | 0.1° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H15 | 179.6° | 180.0° |
| C17 | C16 | O1 | H22 | 0.9° | 90.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 179.7° | 179.9° |
| C18 | C19 | C20 | H19 | 179.6° | 179.7° |
| C17 | C18 | C19 | H16 | 179.6° | 180.0° |
| H1 | C3 | C4 | H3 | 51.5° | 177.8° |
| H1 | C3 | C4 | H4 | 171.0° | 57.7° |
| H1 | C3 | C2 | H17 | 50.2° | 59.3° |
| H1 | C3 | C2 | H18 | 169.9° | 179.2° |
| H2 | C3 | C4 | H3 | 68.0° | 57.7° |
| H2 | C3 | C4 | H4 | 51.5° | 62.4° |
| H2 | C3 | C2 | H17 | 69.3° | 60.8° |
| H2 | C3 | C2 | H18 | 50.3° | 59.1° |
| H3 | C4 | C5 | H5 | 60.1° | 57.7° |
| H4 | C4 | C5 | H5 | 59.4° | 62.4° |
| H5 | C5 | C12 | H11 | 62.3° | 59.1° |
| H5 | C5 | C12 | H12 | 58.7° | 60.8° |
| H6 | C7 | C8 | H20 | 0.0° | 0.0° |
| H9 | C10 | C11 | H10 | 0.4° | 0.3° |
| H9 | C10 | C9 | H21 | 0.1° | 0.8° |
| H14 | C17 | C18 | H15 | 0.4° | 0.0° |
| H15 | C18 | C19 | H16 | 0.4° | 0.0° |
| H16 | C19 | C20 | H19 | 0.4° | 0.0° |
| H20 | C8 | C9 | H21 | 0.3° | 0.2° |
