80X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.46Å | 1.46Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C13 | N1 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.34Å | 1.32Å | |
| C1 | C4 | sing | 1.50Å | 1.51Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | N1 | 121.4° | 119.9° |
| O3 | C13 | C14 | 120.4° | 120.0° |
| C2 | C3 | N2 | 108.4° | 110.7° |
| C3 | C2 | N1 | 110.0° | 108.2° |
| C3 | C2 | H11 | 109.3° | 109.8° |
| C3 | C2 | H12 | 109.3° | 109.8° |
| C2 | C3 | H13 | 109.7° | 109.2° |
| C2 | C3 | H14 | 109.7° | 109.2° |
| C3 | N2 | C4 | 127.7° | 124.6° |
| N2 | C3 | H13 | 109.7° | 109.2° |
| N2 | C3 | H14 | 109.7° | 109.2° |
| C3 | N2 | H16 | 116.2° | 117.7° |
| C2 | N1 | C13 | 124.0° | 121.4° |
| C2 | N1 | C1 | 112.2° | 117.3° |
| N1 | C2 | H11 | 109.3° | 109.8° |
| N1 | C2 | H12 | 109.3° | 109.7° |
| N1 | C13 | C14 | 118.2° | 120.0° |
| C13 | N1 | C1 | 123.6° | 121.4° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| N1 | C1 | C4 | 112.4° | 108.9° |
| N1 | C1 | C5 | 111.0° | 109.6° |
| N1 | C1 | H6 | 108.2° | 109.6° |
| N2 | C4 | C1 | 118.9° | 122.9° |
| N2 | C4 | O1 | 121.7° | 118.6° |
| C4 | N2 | H16 | 116.2° | 117.7° |
| C4 | C1 | C5 | 109.7° | 109.5° |
| C1 | C4 | O1 | 119.4° | 118.5° |
| C4 | C1 | H6 | 107.8° | 109.6° |
| C1 | C5 | C6 | 114.1° | 109.4° |
| C1 | C5 | H2 | 108.3° | 109.5° |
| C1 | C5 | H3 | 108.3° | 109.5° |
| C5 | C1 | H6 | 107.6° | 109.7° |
| C5 | C6 | O2 | 121.2° | 120.0° |
| C5 | C6 | N3 | 114.7° | 120.0° |
| C6 | C5 | H2 | 108.3° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.4° |
| O2 | C6 | N3 | 124.1° | 120.0° |
| C6 | N3 | C7 | 128.8° | 120.0° |
| C6 | N3 | H1 | 115.6° | 119.9° |
| N3 | C7 | C12 | 121.9° | 120.1° |
| N3 | C7 | C8 | 118.4° | 120.0° |
| C7 | N3 | H1 | 115.6° | 120.1° |
| C12 | C7 | C8 | 119.7° | 119.8° |
| C7 | C12 | C11 | 118.8° | 120.0° |
| C7 | C12 | H7 | 120.6° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C7 | C8 | H4 | 120.0° | 120.0° |
| C12 | C11 | C10 | 122.0° | 120.0° |
| C12 | C11 | CL1 | 118.7° | 120.0° |
| C11 | C12 | H7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.1° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C8 | C9 | H15 | 119.5° | 120.0° |
| C10 | C11 | CL1 | 119.3° | 120.0° |
| C11 | C10 | C9 | 118.5° | 120.1° |
| C11 | C10 | H5 | 120.7° | 119.9° |
| C9 | C10 | H5 | 120.7° | 120.0° |
| C10 | C9 | H15 | 119.5° | 119.9° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.7° |
| H13 | C3 | H14 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | N1 | C2 | 8.8° | 174.2° |
| O3 | C13 | N1 | C14 | 179.0° | 179.9° |
| O3 | C13 | N1 | C1 | 177.4° | 5.5° |
| O3 | C13 | C14 | H8 | 0.0° | 174.9° |
| O3 | C13 | C14 | H9 | 120.0° | 54.8° |
| O3 | C13 | C14 | H10 | 120.0° | 65.2° |
| C2 | C3 | N2 | H13 | 119.9° | 120.3° |
| C2 | C3 | N2 | H14 | 119.8° | 120.3° |
| C3 | C2 | N1 | H11 | 120.1° | 119.8° |
| C3 | C2 | N1 | H12 | 120.1° | 119.7° |
| C3 | C2 | N1 | C13 | 120.6° | 118.7° |
| C3 | C2 | N1 | C1 | 65.0° | 61.6° |
| C2 | C3 | N2 | C4 | 13.1° | 22.3° |
| C3 | C2 | H11 | H12 | 119.7° | 120.7° |
| C2 | C3 | H13 | H14 | 120.5° | 119.4° |
| C2 | C3 | N2 | H16 | 166.9° | 158.1° |
| N2 | C3 | C2 | N1 | 48.7° | 46.8° |
| C3 | N2 | C4 | H16 | 180.0° | 179.6° |
| C3 | N2 | C4 | C1 | 9.7° | 5.1° |
| C3 | N2 | C4 | O1 | 171.7° | 175.5° |
| N2 | C3 | C2 | H11 | 71.3° | 73.0° |
| N2 | C3 | C2 | H12 | 168.9° | 166.4° |
| N2 | C3 | H13 | H14 | 120.4° | 119.4° |
| C2 | N1 | C13 | C1 | 173.8° | 179.7° |
| C2 | N1 | C13 | C14 | 172.2° | 5.8° |
| C2 | N1 | C1 | C4 | 40.7° | 43.0° |
| C2 | N1 | C1 | C5 | 82.6° | 162.8° |
| C2 | N1 | C1 | H6 | 159.6° | 76.8° |
| N1 | C2 | H11 | H12 | 119.7° | 120.5° |
| N1 | C2 | C3 | H13 | 71.1° | 167.1° |
| N1 | C2 | C3 | H14 | 168.6° | 73.5° |
| C13 | N1 | C1 | C4 | 144.9° | 137.3° |
| C13 | N1 | C1 | C5 | 91.9° | 17.5° |
| C13 | N1 | C1 | H6 | 26.0° | 102.9° |
| N1 | C13 | C14 | H8 | 179.0° | 5.1° |
| N1 | C13 | C14 | H9 | 59.0° | 125.1° |
| N1 | C13 | C14 | H10 | 61.0° | 114.9° |
| C13 | N1 | C2 | H11 | 119.4° | 121.5° |
| C13 | N1 | C2 | H12 | 0.4° | 1.0° |
| C14 | C13 | N1 | C1 | 1.6° | 174.5° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| N1 | C1 | C4 | N2 | 4.2° | 13.4° |
| N1 | C1 | C4 | C5 | 124.0° | 119.8° |
| N1 | C1 | C4 | H6 | 119.2° | 119.8° |
| N1 | C1 | C5 | H6 | 118.2° | 120.3° |
| N1 | C1 | C4 | O1 | 174.3° | 167.3° |
| N1 | C1 | C5 | C6 | 160.4° | 83.6° |
| N1 | C1 | C5 | H2 | 78.9° | 36.4° |
| N1 | C1 | C5 | H3 | 39.7° | 156.4° |
| C1 | N1 | C2 | H11 | 55.0° | 58.2° |
| C1 | N1 | C2 | H12 | 174.9° | 178.7° |
| N2 | C4 | C1 | O1 | 178.6° | 179.4° |
| N2 | C4 | C1 | C5 | 119.8° | 133.2° |
| N2 | C4 | C1 | H6 | 123.4° | 106.4° |
| C4 | N2 | C3 | H13 | 106.8° | 142.6° |
| C4 | N2 | C3 | H14 | 132.9° | 98.0° |
| C4 | C1 | C5 | H6 | 117.0° | 120.3° |
| C4 | C1 | C5 | C6 | 74.8° | 157.0° |
| C4 | C1 | C5 | H2 | 45.9° | 83.0° |
| C4 | C1 | C5 | H3 | 164.5° | 37.1° |
| C1 | C4 | N2 | H16 | 170.2° | 175.3° |
| C5 | C1 | C4 | O1 | 61.7° | 47.5° |
| C1 | C5 | C6 | H2 | 120.7° | 120.0° |
| C1 | C5 | C6 | H3 | 120.7° | 120.0° |
| C1 | C5 | C6 | O2 | 41.2° | 1.9° |
| C1 | C5 | C6 | N3 | 137.7° | 178.1° |
| C1 | C5 | H2 | H3 | 117.9° | 120.1° |
| O1 | C4 | C1 | H6 | 55.2° | 72.9° |
| O1 | C4 | N2 | H16 | 8.3° | 4.0° |
| C5 | C6 | O2 | N3 | 178.8° | 180.0° |
| C5 | C6 | N3 | C7 | 157.0° | 174.9° |
| C5 | C6 | N3 | H1 | 23.0° | 5.1° |
| C6 | C5 | H2 | H3 | 117.9° | 120.0° |
| C6 | C5 | C1 | H6 | 42.2° | 36.7° |
| O2 | C6 | N3 | C7 | 24.2° | 5.1° |
| O2 | C6 | N3 | H1 | 155.8° | 174.9° |
| O2 | C6 | C5 | H2 | 161.9° | 118.1° |
| O2 | C6 | C5 | H3 | 79.4° | 121.9° |
| C6 | N3 | C7 | H1 | 180.0° | 180.0° |
| C6 | N3 | C7 | C12 | 0.5° | 34.4° |
| C6 | N3 | C7 | C8 | 179.3° | 145.3° |
| N3 | C6 | C5 | H2 | 17.0° | 61.9° |
| N3 | C6 | C5 | H3 | 101.7° | 58.1° |
| N3 | C7 | C12 | C8 | 178.7° | 179.7° |
| N3 | C7 | C12 | C11 | 179.7° | 180.0° |
| N3 | C7 | C8 | C9 | 179.8° | 179.9° |
| N3 | C7 | C8 | H4 | 0.2° | 0.0° |
| N3 | C7 | C12 | H7 | 0.3° | 0.1° |
| C7 | C12 | C11 | H7 | 180.0° | 179.9° |
| C12 | C7 | C8 | C9 | 1.1° | 0.3° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C7 | C12 | C11 | CL1 | 179.6° | 180.0° |
| C12 | C7 | N3 | H1 | 179.5° | 145.5° |
| C12 | C7 | C8 | H4 | 178.9° | 179.8° |
| C8 | C7 | C12 | C11 | 1.0° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | N3 | H1 | 0.7° | 34.7° |
| C8 | C7 | C12 | H7 | 179.0° | 179.7° |
| C7 | C8 | C9 | H15 | 179.4° | 180.0° |
| C12 | C11 | C10 | CL1 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C11 | C10 | C9 | H15 | 179.9° | 179.7° |
| CL1 | C11 | C10 | C9 | 180.0° | 179.8° |
| CL1 | C11 | C10 | H5 | 0.0° | 0.0° |
| CL1 | C11 | C12 | H7 | 0.4° | 0.1° |
| C10 | C9 | C8 | H4 | 179.4° | 180.0° |
| H2 | C5 | C1 | H6 | 162.8° | 156.7° |
| H3 | C5 | C1 | H6 | 78.5° | 83.2° |
| H4 | C8 | C9 | H15 | 0.7° | 0.1° |
| H5 | C10 | C9 | H15 | 0.1° | 0.0° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C2 | C3 | H13 | 168.8° | 47.3° |
| H11 | C2 | C3 | H14 | 48.5° | 166.7° |
| H12 | C2 | C3 | H13 | 49.0° | 73.3° |
| H12 | C2 | C3 | H14 | 71.3° | 46.1° |
| H13 | C3 | N2 | H16 | 73.2° | 37.8° |
| H14 | C3 | N2 | H16 | 47.1° | 81.6° |
