QVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C14 | doub | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C5 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.74Å | |
| C17 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | C12 | 117.7° | 122.9° |
| N3 | C11 | C10 | 123.9° | 119.7° |
| N3 | C11 | H13 | 118.1° | 120.1° |
| N3 | C12 | C13 | 124.2° | 121.9° |
| N3 | C12 | H12 | 117.9° | 119.1° |
| C11 | C10 | C9 | 125.1° | 122.8° |
| C11 | C10 | C14 | 117.3° | 118.5° |
| C10 | C11 | H13 | 118.0° | 120.1° |
| N2 | C9 | C10 | 124.4° | 120.0° |
| C9 | N2 | C8 | 117.5° | 123.0° |
| N2 | C9 | H14 | 117.8° | 120.0° |
| C9 | C10 | C14 | 117.5° | 118.7° |
| C10 | C9 | H14 | 117.8° | 120.0° |
| N2 | C8 | C7 | 125.0° | 121.6° |
| N2 | C8 | H5 | 117.5° | 119.2° |
| C12 | C13 | C14 | 119.3° | 118.5° |
| C12 | C13 | H6 | 120.3° | 120.7° |
| C13 | C12 | H12 | 117.9° | 119.0° |
| C10 | C14 | C13 | 117.7° | 118.5° |
| C10 | C14 | C7 | 118.2° | 118.4° |
| C8 | C7 | C14 | 117.2° | 118.3° |
| C8 | C7 | N1 | 123.0° | 120.9° |
| C7 | C8 | H5 | 117.5° | 119.2° |
| C13 | C14 | C7 | 124.1° | 123.1° |
| C14 | C13 | H6 | 120.4° | 120.8° |
| C14 | C7 | N1 | 118.6° | 120.9° |
| C7 | N1 | C6 | 127.6° | 120.0° |
| C7 | N1 | H1 | 116.2° | 120.0° |
| N1 | C6 | C5 | 114.4° | 120.0° |
| N1 | C6 | O | 123.4° | 120.0° |
| C6 | N1 | H1 | 116.2° | 120.0° |
| C5 | C4 | C3 | 109.9° | 108.9° |
| C4 | C5 | C6 | 110.6° | 109.3° |
| C4 | C5 | C15 | 108.8° | 110.5° |
| C5 | C4 | H2 | 109.4° | 109.6° |
| C5 | C4 | H3 | 109.4° | 109.6° |
| C4 | C5 | H4 | 109.1° | 109.2° |
| C4 | C3 | N | 110.9° | 107.8° |
| C3 | C4 | H2 | 109.4° | 109.6° |
| C3 | C4 | H3 | 109.4° | 109.6° |
| C4 | C3 | H9 | 109.1° | 109.8° |
| C4 | C3 | H10 | 109.1° | 109.8° |
| C5 | C6 | O | 122.2° | 120.0° |
| C6 | C5 | C15 | 109.8° | 109.3° |
| C6 | C5 | H4 | 109.2° | 109.2° |
| C5 | C15 | C16 | 121.3° | 118.9° |
| C5 | C15 | C2 | 119.9° | 121.5° |
| C15 | C5 | H4 | 109.3° | 109.3° |
| C3 | N | C2 | 122.7° | 118.9° |
| N | C3 | H9 | 109.1° | 109.8° |
| N | C3 | H10 | 109.1° | 109.8° |
| C3 | N | H11 | 106.1° | 120.6° |
| C16 | C15 | C2 | 118.7° | 119.6° |
| C15 | C16 | C17 | 120.7° | 120.3° |
| C15 | C16 | H7 | 119.6° | 119.9° |
| C15 | C2 | N | 120.5° | 120.8° |
| C15 | C2 | C1 | 120.3° | 120.0° |
| C16 | C17 | CL1 | 118.9° | 120.0° |
| C16 | C17 | C | 120.0° | 120.1° |
| C17 | C16 | H7 | 119.6° | 119.8° |
| N | C2 | C1 | 119.2° | 119.1° |
| C2 | N | H11 | 106.1° | 120.5° |
| C2 | C1 | C | 120.0° | 120.1° |
| C2 | C1 | H8 | 120.0° | 119.9° |
| CL1 | C17 | C | 121.0° | 119.9° |
| C17 | C | C1 | 120.3° | 119.9° |
| C17 | C | CL | 121.1° | 120.0° |
| C1 | C | CL | 118.6° | 120.1° |
| C | C1 | H8 | 120.0° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.7° |
| H9 | C3 | H10 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | C10 | H13 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 175.6° | 179.9° |
| C11 | N3 | C12 | C13 | 0.8° | 0.0° |
| N3 | C11 | C10 | C14 | 1.1° | 0.1° |
| C11 | N3 | C12 | H12 | 179.2° | 180.0° |
| C12 | N3 | C11 | C10 | 0.2° | 0.1° |
| N3 | C12 | C13 | H12 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 0.9° | 0.0° |
| N3 | C12 | C13 | H6 | 179.1° | 180.0° |
| C12 | N3 | C11 | H13 | 179.8° | 180.0° |
| C11 | C10 | C9 | N2 | 174.5° | 179.9° |
| C11 | C10 | C9 | C14 | 176.7° | 180.0° |
| C11 | C10 | C14 | C13 | 1.0° | 0.0° |
| C11 | C10 | C14 | C7 | 178.5° | 180.0° |
| C11 | C10 | C9 | H14 | 5.5° | 0.0° |
| N2 | C9 | C10 | H14 | 180.0° | 179.9° |
| N2 | C9 | C10 | C14 | 2.2° | 0.0° |
| C9 | N2 | C8 | C7 | 2.0° | 0.0° |
| C9 | N2 | C8 | H5 | 177.9° | 180.0° |
| C10 | C9 | N2 | C8 | 2.0° | 0.1° |
| C9 | C10 | C14 | C13 | 176.0° | 180.0° |
| C9 | C10 | C14 | C7 | 1.5° | 0.1° |
| C9 | C10 | C11 | H13 | 4.4° | 0.0° |
| N2 | C8 | C7 | H5 | 180.0° | 180.0° |
| N2 | C8 | C7 | C14 | 5.5° | 0.1° |
| N2 | C8 | C7 | N1 | 161.9° | 180.0° |
| C8 | N2 | C9 | H14 | 178.0° | 180.0° |
| C12 | C13 | C14 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C7 | 177.4° | 180.0° |
| C10 | C14 | C7 | C8 | 5.0° | 0.1° |
| C10 | C14 | C13 | C7 | 177.3° | 180.0° |
| C10 | C14 | C7 | N1 | 163.0° | 180.0° |
| C10 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C10 | C11 | H13 | 178.9° | 180.0° |
| C14 | C10 | C9 | H14 | 177.8° | 180.0° |
| C8 | C7 | C14 | C13 | 172.3° | 179.9° |
| C8 | C7 | C14 | N1 | 168.0° | 179.9° |
| C8 | C7 | N1 | C6 | 85.0° | 19.3° |
| C8 | C7 | N1 | H1 | 95.0° | 160.4° |
| C13 | C14 | C7 | N1 | 19.6° | 0.0° |
| C14 | C13 | C12 | H12 | 179.1° | 180.0° |
| C14 | C7 | N1 | C6 | 82.3° | 160.8° |
| C14 | C7 | N1 | H1 | 97.7° | 19.5° |
| C14 | C7 | C8 | H5 | 174.4° | 179.9° |
| C7 | C14 | C13 | H6 | 2.6° | 0.0° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C5 | 176.9° | 178.5° |
| C7 | N1 | C6 | O | 2.0° | 1.5° |
| N1 | C7 | C8 | H5 | 18.1° | 0.0° |
| N1 | C6 | C5 | C4 | 75.1° | 160.2° |
| N1 | C6 | C5 | O | 178.9° | 180.0° |
| N1 | C6 | C5 | C15 | 164.7° | 78.8° |
| N1 | C6 | C5 | H4 | 44.9° | 40.7° |
| C5 | C4 | C3 | H2 | 120.1° | 119.8° |
| C5 | C4 | C3 | H3 | 120.1° | 119.8° |
| C4 | C5 | C6 | C15 | 120.1° | 121.0° |
| C4 | C5 | C6 | H4 | 120.0° | 119.4° |
| C4 | C5 | C6 | O | 103.7° | 19.8° |
| C4 | C5 | C15 | H4 | 119.0° | 120.3° |
| C5 | C4 | C3 | N | 54.1° | 63.2° |
| C4 | C5 | C15 | C16 | 146.9° | 159.4° |
| C4 | C5 | C15 | C2 | 30.0° | 20.6° |
| C5 | C4 | H2 | H3 | 119.8° | 120.3° |
| C5 | C4 | C3 | H9 | 66.2° | 177.2° |
| C5 | C4 | C3 | H10 | 174.3° | 56.3° |
| C3 | C4 | C5 | C6 | 64.0° | 171.6° |
| C3 | C4 | C5 | C15 | 56.7° | 51.4° |
| C4 | C3 | N | H9 | 120.2° | 119.5° |
| C4 | C3 | N | H10 | 120.2° | 119.6° |
| C4 | C3 | N | C2 | 23.6° | 44.7° |
| C3 | C4 | H2 | H3 | 119.8° | 120.3° |
| C3 | C4 | C5 | H4 | 175.9° | 68.9° |
| C4 | C3 | H9 | H10 | 119.3° | 120.9° |
| C4 | C3 | N | H11 | 145.3° | 135.3° |
| C6 | C5 | C15 | H4 | 119.8° | 119.5° |
| C6 | C5 | C15 | C16 | 91.9° | 39.1° |
| C6 | C5 | C15 | C2 | 91.2° | 140.9° |
| C5 | C6 | N1 | H1 | 3.1° | 1.8° |
| C6 | C5 | C4 | H2 | 56.1° | 51.8° |
| C6 | C5 | C4 | H3 | 176.0° | 68.5° |
| O | C6 | C5 | C15 | 16.4° | 101.2° |
| O | C6 | N1 | H1 | 178.1° | 178.2° |
| O | C6 | C5 | H4 | 136.3° | 139.3° |
| C5 | C15 | C16 | C2 | 176.9° | 180.0° |
| C5 | C15 | C16 | C17 | 176.6° | 179.8° |
| C5 | C15 | C2 | N | 0.9° | 0.5° |
| C5 | C15 | C2 | C1 | 177.1° | 179.8° |
| C15 | C5 | C4 | H2 | 176.8° | 68.4° |
| C15 | C5 | C4 | H3 | 63.3° | 171.2° |
| C5 | C15 | C16 | H7 | 3.5° | 0.1° |
| C3 | N | C2 | C15 | 4.8° | 13.6° |
| C3 | N | C2 | H11 | 121.8° | 180.0° |
| C3 | N | C2 | C1 | 173.2° | 166.7° |
| N | C3 | C4 | H2 | 174.1° | 56.6° |
| N | C3 | C4 | H3 | 66.0° | 176.9° |
| N | C3 | H9 | H10 | 119.4° | 120.8° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C16 | C15 | C2 | N | 177.8° | 179.6° |
| C16 | C15 | C2 | C1 | 0.1° | 0.2° |
| C15 | C16 | C17 | CL1 | 177.4° | 180.0° |
| C15 | C16 | C17 | C | 0.2° | 0.0° |
| C16 | C15 | C5 | H4 | 27.9° | 80.3° |
| C2 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C2 | N | C1 | 178.0° | 179.7° |
| C15 | C2 | C1 | C | 1.2° | 0.1° |
| C2 | C15 | C5 | H4 | 149.0° | 99.6° |
| C2 | C15 | C16 | H7 | 179.6° | 179.9° |
| C15 | C2 | C1 | H8 | 178.8° | 179.9° |
| C15 | C2 | N | H11 | 117.0° | 166.4° |
| C16 | C17 | CL1 | C | 177.5° | 179.9° |
| C16 | C17 | C | C1 | 1.2° | 0.0° |
| C16 | C17 | C | CL | 176.8° | 180.0° |
| N | C2 | C1 | C | 176.8° | 179.6° |
| N | C2 | C1 | H8 | 3.2° | 0.4° |
| C2 | N | C3 | H9 | 96.7° | 164.3° |
| C2 | N | C3 | H10 | 143.7° | 74.9° |
| C2 | C1 | C | C17 | 1.7° | 0.0° |
| C2 | C1 | C | H8 | 180.0° | 180.0° |
| C2 | C1 | C | CL | 176.3° | 180.0° |
| C1 | C2 | N | H11 | 65.0° | 13.3° |
| CL1 | C17 | C | C1 | 176.3° | 179.9° |
| CL1 | C17 | C | CL | 5.7° | 0.0° |
| CL1 | C17 | C16 | H7 | 2.6° | 0.1° |
| C17 | C | C1 | CL | 178.1° | 179.9° |
| C | C17 | C16 | H7 | 179.8° | 180.0° |
| C17 | C | C1 | H8 | 178.3° | 180.0° |
| CL | C | C1 | H8 | 3.6° | 0.1° |
| H2 | C4 | C5 | H4 | 64.0° | 171.3° |
| H2 | C4 | C3 | H9 | 53.9° | 63.0° |
| H2 | C4 | C3 | H10 | 65.7° | 176.1° |
| H3 | C4 | C5 | H4 | 55.9° | 50.9° |
| H3 | C4 | C3 | H9 | 173.8° | 57.4° |
| H3 | C4 | C3 | H10 | 54.2° | 63.5° |
| H6 | C13 | C12 | H12 | 0.9° | 0.0° |
| H9 | C3 | N | H11 | 25.1° | 15.7° |
| H10 | C3 | N | H11 | 94.5° | 105.2° |
