MQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| N1 | C7 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | C9 | sing | 1.35Å | 1.39Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.48Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C9 | O1 | doub | 1.21Å | 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) |
| C11 | C10 | C14 | 111.4° | 109.3° |
| C10 | C11 | N3 | 114.3° | 108.8° |
| C11 | C10 | H6 | 109.0° | 109.5° |
| C11 | C10 | H7 | 109.0° | 109.5° |
| C10 | C11 | H8 | 108.2° | 109.6° |
| C10 | C11 | H9 | 108.2° | 109.6° |
| C10 | C14 | C13 | 107.9° | 109.6° |
| C14 | C10 | H6 | 109.0° | 109.5° |
| C14 | C10 | H7 | 109.0° | 109.5° |
| C10 | C14 | H13 | 109.9° | 109.5° |
| C10 | C14 | H14 | 109.9° | 109.5° |
| C11 | N3 | C12 | 112.5° | 118.8° |
| C11 | N3 | C9 | 126.3° | 120.6° |
| N3 | C11 | H8 | 108.2° | 109.6° |
| N3 | C11 | H9 | 108.3° | 109.6° |
| C14 | C13 | C12 | 108.5° | 109.3° |
| C14 | C13 | C15 | 111.3° | 109.5° |
| C14 | C13 | H12 | 107.9° | 109.5° |
| C13 | C14 | H13 | 109.8° | 109.5° |
| C13 | C14 | H14 | 109.8° | 109.4° |
| C7 | N1 | C6 | 115.3° | 119.8° |
| N1 | C7 | C8 | 122.3° | 120.7° |
| N1 | C7 | H4 | 118.8° | 119.6° |
| N1 | C6 | C4 | 118.5° | 120.9° |
| N1 | C6 | C5 | 122.7° | 119.5° |
| C7 | C8 | N2 | 123.1° | 120.6° |
| C8 | C7 | H4 | 118.8° | 119.6° |
| C7 | C8 | H5 | 118.5° | 119.7° |
| C6 | C4 | C3 | 121.8° | 120.1° |
| C4 | C6 | C5 | 118.8° | 119.6° |
| C6 | C4 | H3 | 119.1° | 119.9° |
| C4 | C3 | C2 | 119.9° | 120.8° |
| C4 | C3 | H2 | 120.1° | 119.6° |
| C3 | C4 | H3 | 119.1° | 119.9° |
| C6 | C5 | N2 | 120.9° | 119.6° |
| C6 | C5 | C1 | 119.4° | 119.5° |
| C8 | N2 | C5 | 115.6° | 119.8° |
| N2 | C8 | H5 | 118.5° | 119.7° |
| C3 | C2 | C1 | 119.3° | 120.5° |
| C3 | C2 | C9 | 115.0° | 119.7° |
| C2 | C3 | H2 | 120.1° | 119.6° |
| N2 | C5 | C1 | 119.7° | 120.9° |
| C5 | C1 | C2 | 120.7° | 119.4° |
| C5 | C1 | H1 | 119.7° | 120.3° |
| C12 | N3 | C9 | 121.3° | 120.6° |
| N3 | C12 | C13 | 108.8° | 108.8° |
| N3 | C12 | H10 | 109.6° | 109.6° |
| N3 | C12 | H11 | 109.6° | 109.6° |
| N3 | C9 | C2 | 121.0° | 120.0° |
| N3 | C9 | O1 | 124.4° | 120.0° |
| C1 | C2 | C9 | 125.4° | 119.7° |
| C2 | C1 | H1 | 119.6° | 120.3° |
| C2 | C9 | O1 | 114.4° | 120.0° |
| C12 | C13 | C15 | 113.4° | 109.5° |
| C13 | C12 | H10 | 109.6° | 109.6° |
| C13 | C12 | H11 | 109.6° | 109.7° |
| C12 | C13 | H12 | 107.8° | 109.5° |
| C15 | C13 | H12 | 107.9° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.7° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.4° |
| H16 | C15 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C14 | H6 | 120.3° | 119.9° |
| C11 | C10 | C14 | H7 | 120.3° | 120.0° |
| C10 | C11 | N3 | H8 | 120.7° | 119.8° |
| C10 | C11 | N3 | H9 | 120.7° | 119.8° |
| C11 | C10 | C14 | C13 | 55.3° | 61.3° |
| C10 | C11 | N3 | C12 | 51.3° | 53.6° |
| C10 | C11 | N3 | C9 | 129.8° | 126.4° |
| C11 | C10 | H6 | H7 | 119.1° | 120.1° |
| C10 | C11 | H8 | H9 | 117.8° | 120.4° |
| C11 | C10 | C14 | H13 | 175.0° | 178.6° |
| C11 | C10 | C14 | H14 | 64.4° | 58.7° |
| C14 | C10 | C11 | N3 | 50.2° | 54.6° |
| C10 | C14 | C13 | H13 | 119.7° | 120.0° |
| C10 | C14 | C13 | H14 | 119.7° | 120.1° |
| C10 | C14 | C13 | C12 | 62.5° | 61.4° |
| C10 | C14 | C13 | C15 | 172.1° | 178.7° |
| C14 | C10 | H6 | H7 | 119.1° | 120.1° |
| C14 | C10 | C11 | H8 | 70.5° | 65.2° |
| C14 | C10 | C11 | H9 | 171.0° | 174.4° |
| C10 | C14 | C13 | H12 | 54.0° | 58.6° |
| C10 | C14 | H13 | H14 | 120.8° | 120.0° |
| C11 | N3 | C12 | C9 | 178.9° | 180.0° |
| C11 | N3 | C9 | C2 | 5.7° | 3.7° |
| C11 | N3 | C12 | C13 | 57.2° | 53.6° |
| C11 | N3 | C9 | O1 | 179.7° | 176.2° |
| N3 | C11 | C10 | H6 | 70.1° | 65.3° |
| N3 | C11 | C10 | H7 | 170.5° | 174.6° |
| N3 | C11 | H8 | H9 | 117.8° | 120.4° |
| C11 | N3 | C12 | H10 | 62.7° | 66.2° |
| C11 | N3 | C12 | H11 | 177.1° | 173.5° |
| C14 | C13 | C12 | N3 | 63.7° | 54.6° |
| C14 | C13 | C12 | C15 | 124.1° | 120.0° |
| C14 | C13 | C12 | H12 | 116.5° | 120.0° |
| C14 | C13 | C15 | H12 | 118.1° | 120.1° |
| C13 | C14 | C10 | H6 | 65.0° | 58.6° |
| C13 | C14 | C10 | H7 | 175.6° | 178.7° |
| C14 | C13 | C12 | H10 | 56.2° | 65.2° |
| C14 | C13 | C12 | H11 | 176.5° | 174.4° |
| C13 | C14 | H13 | H14 | 120.7° | 119.9° |
| C14 | C13 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C15 | H16 | 60.0° | 60.1° |
| C14 | C13 | C15 | H17 | 60.0° | 59.9° |
| N1 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | N1 | C6 | C4 | 179.4° | 180.0° |
| C7 | N1 | C6 | C5 | 0.2° | 0.2° |
| N1 | C7 | C8 | N2 | 1.2° | 0.6° |
| N1 | C7 | C8 | H5 | 178.8° | 180.0° |
| C6 | N1 | C7 | C8 | 1.1° | 0.0° |
| N1 | C6 | C4 | C5 | 179.3° | 179.8° |
| N1 | C6 | C4 | C3 | 179.7° | 180.0° |
| N1 | C6 | C5 | N2 | 1.4° | 0.1° |
| N1 | C6 | C5 | C1 | 179.7° | 179.7° |
| N1 | C6 | C4 | H3 | 0.3° | 0.3° |
| C6 | N1 | C7 | H4 | 178.9° | 180.0° |
| C7 | C8 | N2 | H5 | 180.0° | 179.4° |
| C7 | C8 | N2 | C5 | 0.1° | 0.9° |
| C6 | C4 | C3 | H3 | 180.0° | 179.7° |
| C6 | C4 | C3 | C2 | 3.2° | 0.0° |
| C4 | C6 | C5 | N2 | 179.4° | 179.7° |
| C4 | C6 | C5 | C1 | 0.4° | 0.4° |
| C6 | C4 | C3 | H2 | 176.9° | 180.0° |
| C3 | C4 | C6 | C5 | 1.0° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 4.7° | 0.0° |
| C4 | C3 | C2 | C9 | 178.2° | 179.9° |
| C6 | C5 | N2 | C8 | 1.3° | 0.7° |
| C6 | C5 | N2 | C1 | 179.0° | 179.8° |
| C6 | C5 | C1 | C2 | 2.1° | 0.5° |
| C6 | C5 | C1 | H1 | 178.0° | 179.7° |
| C5 | C6 | C4 | H3 | 179.0° | 179.9° |
| C8 | N2 | C5 | C1 | 179.8° | 179.2° |
| N2 | C8 | C7 | H4 | 178.8° | 179.4° |
| C3 | C2 | C1 | C5 | 4.2° | 0.2° |
| C3 | C2 | C9 | N3 | 53.9° | 129.0° |
| C3 | C2 | C1 | C9 | 172.8° | 180.0° |
| C3 | C2 | C9 | O1 | 121.2° | 51.2° |
| C3 | C2 | C1 | H1 | 175.9° | 180.0° |
| C2 | C3 | C4 | H3 | 176.8° | 179.7° |
| N2 | C5 | C1 | C2 | 179.0° | 179.7° |
| N2 | C5 | C1 | H1 | 1.0° | 0.1° |
| C5 | N2 | C8 | H5 | 180.0° | 179.7° |
| C5 | C1 | C2 | H1 | 180.0° | 179.8° |
| C5 | C1 | C2 | C9 | 177.0° | 179.8° |
| C12 | N3 | C9 | C2 | 175.6° | 176.2° |
| N3 | C12 | C13 | H10 | 119.9° | 119.8° |
| N3 | C12 | C13 | H11 | 119.9° | 119.8° |
| N3 | C12 | C13 | C15 | 172.2° | 174.6° |
| C12 | N3 | C9 | O1 | 1.0° | 3.9° |
| C12 | N3 | C11 | H8 | 69.4° | 66.2° |
| C12 | N3 | C11 | H9 | 172.0° | 173.3° |
| N3 | C12 | H10 | H11 | 120.3° | 120.2° |
| N3 | C12 | C13 | H12 | 52.9° | 65.4° |
| N3 | C9 | C2 | C1 | 133.0° | 51.0° |
| N3 | C9 | C2 | O1 | 175.1° | 179.9° |
| C9 | N3 | C12 | C13 | 123.9° | 126.4° |
| C9 | N3 | C11 | H8 | 109.5° | 113.9° |
| C9 | N3 | C11 | H9 | 9.1° | 6.6° |
| C9 | N3 | C12 | H10 | 116.2° | 113.8° |
| C9 | N3 | C12 | H11 | 4.0° | 6.4° |
| C1 | C2 | C9 | O1 | 51.9° | 128.9° |
| C1 | C2 | C3 | H2 | 175.3° | 180.0° |
| C9 | C2 | C1 | H1 | 3.0° | 0.0° |
| C9 | C2 | C3 | H2 | 1.8° | 0.0° |
| C12 | C13 | C15 | H12 | 119.2° | 120.1° |
| C13 | C12 | H10 | H11 | 120.3° | 120.5° |
| C12 | C13 | C14 | H13 | 177.8° | 178.6° |
| C12 | C13 | C14 | H14 | 57.3° | 58.7° |
| C12 | C13 | C15 | H15 | 57.4° | 60.0° |
| C12 | C13 | C15 | H16 | 177.4° | 180.0° |
| C12 | C13 | C15 | H17 | 62.6° | 60.0° |
| C15 | C13 | C12 | H10 | 67.9° | 54.8° |
| C15 | C13 | C12 | H11 | 52.3° | 65.6° |
| C15 | C13 | C14 | H13 | 52.4° | 58.6° |
| C15 | C13 | C14 | H14 | 68.1° | 61.3° |
| C13 | C15 | H15 | H16 | 120.0° | 120.1° |
| C13 | C15 | H15 | H17 | 120.0° | 120.0° |
| C13 | C15 | H16 | H17 | 120.0° | 120.0° |
| H2 | C3 | C4 | H3 | 3.1° | 0.3° |
| H4 | C7 | C8 | H5 | 1.2° | 0.0° |
| H6 | C10 | C11 | H8 | 169.2° | 174.9° |
| H6 | C10 | C11 | H9 | 50.6° | 54.5° |
| H6 | C10 | C14 | H13 | 54.7° | 61.5° |
| H6 | C10 | C14 | H14 | 175.3° | 178.6° |
| H7 | C10 | C11 | H8 | 49.8° | 54.8° |
| H7 | C10 | C11 | H9 | 68.8° | 65.6° |
| H7 | C10 | C14 | H13 | 64.7° | 58.7° |
| H7 | C10 | C14 | H14 | 55.9° | 61.3° |
| H10 | C12 | C13 | H12 | 172.8° | 174.9° |
| H11 | C12 | C13 | H12 | 67.0° | 54.5° |
| H12 | C13 | C14 | H13 | 65.8° | 61.4° |
| H12 | C13 | C14 | H14 | 173.7° | 178.7° |
| H12 | C13 | C15 | H15 | 61.8° | 60.1° |
| H12 | C13 | C15 | H16 | 58.1° | 59.9° |
| H12 | C13 | C15 | H17 | 178.1° | 179.9° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
