MQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | N3 | sing | 1.47Å | 1.48Å | |
| C14 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C11 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.35Å | 1.39Å | |
| C3 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C2 | C9 | sing | 1.48Å | 1.47Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C12 | 110.7° | 109.5° |
| C15 | C13 | C14 | 110.8° | 109.5° |
| C15 | C13 | H12 | 108.4° | 109.6° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.4° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| C12 | C13 | C14 | 110.3° | 109.3° |
| C13 | C12 | N3 | 115.1° | 108.8° |
| C13 | C12 | H10 | 108.0° | 109.6° |
| C13 | C12 | H11 | 108.0° | 109.7° |
| C12 | C13 | H12 | 108.4° | 109.5° |
| C13 | C14 | C10 | 111.0° | 109.5° |
| C14 | C13 | H12 | 108.3° | 109.5° |
| C13 | C14 | H13 | 109.1° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C12 | N3 | C11 | 114.9° | 118.7° |
| C12 | N3 | C9 | 125.8° | 120.6° |
| N3 | C12 | H10 | 108.1° | 109.6° |
| N3 | C12 | H11 | 108.1° | 109.6° |
| C14 | C10 | C11 | 111.3° | 109.3° |
| C14 | C10 | H6 | 109.0° | 109.5° |
| C14 | C10 | H7 | 109.0° | 109.5° |
| C10 | C14 | H13 | 109.1° | 109.4° |
| C10 | C14 | H14 | 109.1° | 109.4° |
| N1 | C7 | C8 | 122.0° | 120.7° |
| C7 | N1 | C6 | 117.2° | 119.8° |
| N1 | C7 | H4 | 119.0° | 119.6° |
| C7 | C8 | N2 | 121.8° | 120.6° |
| C8 | C7 | H4 | 119.0° | 119.6° |
| C7 | C8 | H5 | 119.1° | 119.7° |
| N1 | C6 | C4 | 119.6° | 120.9° |
| N1 | C6 | C5 | 121.0° | 119.5° |
| C8 | N2 | C5 | 117.0° | 119.8° |
| N2 | C8 | H5 | 119.1° | 119.7° |
| C4 | C6 | C5 | 119.5° | 119.6° |
| C6 | C4 | C3 | 120.9° | 120.1° |
| C6 | C4 | H3 | 119.5° | 120.0° |
| C6 | C5 | N2 | 121.0° | 119.6° |
| C6 | C5 | C1 | 119.7° | 119.4° |
| C4 | C3 | C2 | 119.0° | 120.9° |
| C4 | C3 | H2 | 120.5° | 119.5° |
| C3 | C4 | H3 | 119.5° | 119.9° |
| N2 | C5 | C1 | 119.2° | 121.0° |
| C5 | C1 | C2 | 120.0° | 119.5° |
| C5 | C1 | H1 | 120.0° | 120.2° |
| C11 | N3 | C9 | 119.3° | 120.7° |
| N3 | C11 | C10 | 109.9° | 108.8° |
| N3 | C11 | H8 | 109.4° | 109.6° |
| N3 | C11 | H9 | 109.3° | 109.7° |
| N3 | C9 | C2 | 118.9° | 120.0° |
| N3 | C9 | O1 | 124.9° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.5° |
| C3 | C2 | C9 | 118.5° | 119.8° |
| C2 | C3 | H2 | 120.5° | 119.6° |
| C1 | C2 | C9 | 120.6° | 119.7° |
| C2 | C1 | H1 | 120.0° | 120.3° |
| C11 | C10 | H6 | 109.0° | 109.5° |
| C11 | C10 | H7 | 109.0° | 109.5° |
| C10 | C11 | H8 | 109.4° | 109.6° |
| C10 | C11 | H9 | 109.4° | 109.6° |
| C2 | C9 | O1 | 116.2° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C12 | C14 | 122.9° | 120.0° |
| C15 | C13 | C12 | H12 | 118.8° | 120.1° |
| C15 | C13 | C14 | H12 | 118.8° | 120.1° |
| C15 | C13 | C12 | N3 | 169.7° | 174.6° |
| C15 | C13 | C14 | C10 | 173.4° | 178.7° |
| C15 | C13 | C12 | H10 | 48.9° | 65.6° |
| C15 | C13 | C12 | H11 | 69.5° | 54.7° |
| C15 | C13 | C14 | H13 | 66.4° | 61.3° |
| C15 | C13 | C14 | H14 | 53.2° | 58.7° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H17 | 120.0° | 120.0° |
| C13 | C15 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | C14 | H12 | 118.4° | 119.9° |
| C13 | C12 | N3 | H10 | 120.8° | 119.8° |
| C13 | C12 | N3 | H11 | 120.8° | 119.9° |
| C12 | C13 | C14 | C10 | 50.5° | 61.3° |
| C13 | C12 | N3 | C11 | 49.8° | 53.6° |
| C13 | C12 | N3 | C9 | 131.5° | 126.3° |
| C13 | C12 | H10 | H11 | 117.4° | 120.4° |
| C12 | C13 | C14 | H13 | 170.7° | 58.7° |
| C12 | C13 | C14 | H14 | 69.7° | 178.7° |
| C12 | C13 | C15 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H16 | 60.0° | 180.0° |
| C12 | C13 | C15 | H17 | 60.0° | 60.0° |
| C14 | C13 | C12 | N3 | 46.8° | 54.6° |
| C13 | C14 | C10 | H13 | 120.2° | 120.0° |
| C13 | C14 | C10 | H14 | 120.2° | 120.0° |
| C13 | C14 | C10 | C11 | 57.5° | 61.4° |
| C13 | C14 | C10 | H6 | 62.8° | 178.7° |
| C13 | C14 | C10 | H7 | 177.8° | 58.6° |
| C14 | C13 | C12 | H10 | 74.0° | 174.4° |
| C14 | C13 | C12 | H11 | 167.6° | 65.2° |
| C13 | C14 | H13 | H14 | 119.3° | 120.0° |
| C14 | C13 | C15 | H15 | 57.4° | 59.8° |
| C14 | C13 | C15 | H16 | 177.4° | 60.1° |
| C14 | C13 | C15 | H17 | 62.6° | 179.8° |
| C12 | N3 | C11 | C9 | 178.7° | 180.0° |
| C12 | N3 | C11 | C10 | 53.6° | 53.6° |
| C12 | N3 | C9 | C2 | 0.8° | 174.2° |
| C12 | N3 | C9 | O1 | 178.0° | 5.8° |
| C12 | N3 | C11 | H8 | 66.4° | 173.4° |
| C12 | N3 | C11 | H9 | 173.7° | 66.3° |
| N3 | C12 | H10 | H11 | 117.4° | 120.3° |
| N3 | C12 | C13 | H12 | 71.5° | 65.3° |
| C14 | C10 | C11 | N3 | 57.7° | 54.6° |
| C14 | C10 | C11 | H6 | 120.3° | 120.0° |
| C14 | C10 | C11 | H7 | 120.3° | 120.0° |
| C14 | C10 | H6 | H7 | 119.2° | 120.1° |
| C14 | C10 | C11 | H8 | 62.4° | 174.4° |
| C14 | C10 | C11 | H9 | 177.8° | 65.3° |
| C10 | C14 | C13 | H12 | 67.8° | 58.6° |
| C10 | C14 | H13 | H14 | 119.3° | 119.9° |
| N1 | C7 | C8 | H4 | 180.0° | 180.0° |
| N1 | C7 | C8 | N2 | 0.8° | 0.4° |
| C7 | N1 | C6 | C4 | 179.0° | 180.0° |
| C7 | N1 | C6 | C5 | 1.9° | 0.3° |
| N1 | C7 | C8 | H5 | 179.3° | 179.9° |
| C8 | C7 | N1 | C6 | 1.8° | 0.0° |
| C7 | C8 | N2 | H5 | 180.0° | 179.7° |
| C7 | C8 | N2 | C5 | 0.2° | 0.4° |
| N1 | C6 | C4 | C5 | 179.2° | 179.7° |
| N1 | C6 | C4 | C3 | 179.6° | 180.0° |
| N1 | C6 | C5 | N2 | 1.0° | 0.2° |
| N1 | C6 | C5 | C1 | 179.7° | 179.7° |
| N1 | C6 | C4 | H3 | 0.4° | 0.0° |
| C6 | N1 | C7 | H4 | 178.2° | 180.0° |
| C8 | N2 | C5 | C6 | 0.0° | 0.1° |
| C8 | N2 | C5 | C1 | 178.7° | 179.4° |
| N2 | C8 | C7 | H4 | 179.2° | 179.7° |
| C6 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C6 | C5 | N2 | 179.8° | 180.0° |
| C4 | C6 | C5 | C1 | 1.1° | 0.6° |
| C6 | C4 | C3 | C2 | 0.3° | 0.0° |
| C6 | C4 | C3 | H2 | 179.7° | 179.9° |
| C5 | C6 | C4 | C3 | 0.4° | 0.3° |
| C6 | C5 | N2 | C1 | 178.7° | 179.5° |
| C6 | C5 | C1 | C2 | 1.1° | 0.5° |
| C6 | C5 | C1 | H1 | 178.9° | 179.7° |
| C5 | C6 | C4 | H3 | 179.6° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C9 | 179.9° | 180.0° |
| N2 | C5 | C1 | C2 | 179.8° | 180.0° |
| N2 | C5 | C1 | H1 | 0.2° | 0.3° |
| C5 | N2 | C8 | H5 | 179.8° | 179.9° |
| C5 | C1 | C2 | C3 | 0.4° | 0.2° |
| C5 | C1 | C2 | H1 | 180.0° | 179.8° |
| C5 | C1 | C2 | C9 | 179.4° | 179.8° |
| N3 | C11 | C10 | H8 | 120.1° | 119.8° |
| N3 | C11 | C10 | H9 | 120.1° | 119.9° |
| C11 | N3 | C9 | C2 | 179.3° | 5.9° |
| C11 | N3 | C9 | O1 | 0.6° | 174.2° |
| N3 | C11 | C10 | H6 | 62.6° | 174.6° |
| N3 | C11 | C10 | H7 | 178.0° | 65.4° |
| N3 | C11 | H8 | H9 | 119.8° | 120.4° |
| C11 | N3 | C12 | H10 | 71.0° | 173.4° |
| C11 | N3 | C12 | H11 | 170.6° | 66.3° |
| N3 | C9 | C2 | C3 | 113.7° | 138.1° |
| N3 | C9 | C2 | C1 | 66.5° | 41.8° |
| C9 | N3 | C11 | C10 | 127.6° | 126.4° |
| N3 | C9 | C2 | O1 | 178.8° | 180.0° |
| C9 | N3 | C11 | H8 | 112.3° | 6.5° |
| C9 | N3 | C11 | H9 | 7.6° | 113.8° |
| C9 | N3 | C12 | H10 | 107.6° | 6.6° |
| C9 | N3 | C12 | H11 | 10.7° | 113.7° |
| C3 | C2 | C1 | C9 | 179.8° | 180.0° |
| C3 | C2 | C9 | O1 | 65.1° | 41.9° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 179.7° | 180.0° |
| C1 | C2 | C9 | O1 | 114.7° | 138.1° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C11 | C10 | H6 | H7 | 119.1° | 120.0° |
| C10 | C11 | H8 | H9 | 119.8° | 120.3° |
| C11 | C10 | C14 | H13 | 177.7° | 58.7° |
| C11 | C10 | C14 | H14 | 62.7° | 178.6° |
| C9 | C2 | C1 | H1 | 0.6° | 0.0° |
| C9 | C2 | C3 | H2 | 0.2° | 0.0° |
| H2 | C3 | C4 | H3 | 0.3° | 0.0° |
| H4 | C7 | C8 | H5 | 0.8° | 0.0° |
| H6 | C10 | C11 | H8 | 177.4° | 65.6° |
| H6 | C10 | C11 | H9 | 57.5° | 54.7° |
| H6 | C10 | C14 | H13 | 57.4° | 61.3° |
| H6 | C10 | C14 | H14 | 177.0° | 58.6° |
| H7 | C10 | C11 | H8 | 57.9° | 54.4° |
| H7 | C10 | C11 | H9 | 61.9° | 174.7° |
| H7 | C10 | C14 | H13 | 62.0° | 178.7° |
| H7 | C10 | C14 | H14 | 57.6° | 61.4° |
| H10 | C12 | C13 | H12 | 167.7° | 54.5° |
| H11 | C12 | C13 | H12 | 49.3° | 174.8° |
| H12 | C13 | C14 | H13 | 52.4° | 178.6° |
| H12 | C13 | C14 | H14 | 171.9° | 61.4° |
| H12 | C13 | C15 | H15 | 61.3° | 179.9° |
| H12 | C13 | C15 | H16 | 58.7° | 59.9° |
| H12 | C13 | C15 | H17 | 178.7° | 60.1° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
