135
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.31Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.38Å | 1.31Å | |
| C7 | N2 | doub | 1.30Å | 1.30Å | |
| N1 | HH11 | sing | 0.97Å | 1.00Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.35Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C8 | O8 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | O14 | sing | 1.36Å | 1.39Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.0° | 119.9° |
| C2 | C1 | C7 | 121.3° | 120.1° |
| C1 | C2 | C3 | 121.8° | 119.9° |
| C1 | C2 | H2 | 119.1° | 120.0° |
| C6 | C1 | C7 | 121.7° | 120.1° |
| C1 | C6 | C5 | 121.6° | 120.0° |
| C1 | C6 | H6 | 119.2° | 120.0° |
| C1 | C7 | N1 | 119.3° | 120.1° |
| C1 | C7 | N2 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 118.8° | 120.1° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | C5 | 122.5° | 120.1° |
| C3 | C4 | N3 | 113.5° | 119.9° |
| C5 | C4 | N3 | 124.0° | 119.9° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C4 | C5 | H5 | 120.9° | 120.0° |
| C4 | N3 | C8 | 127.1° | 120.0° |
| C4 | N3 | HN3 | 116.4° | 120.0° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.1° |
| N1 | C7 | N2 | 120.4° | 119.9° |
| C7 | N1 | HH11 | 125.1° | 120.0° |
| C7 | N1 | HH12 | 109.9° | 119.9° |
| C7 | N2 | HH21 | 109.8° | 120.0° |
| HH11 | N1 | HH12 | 125.0° | 120.1° |
| C8 | N3 | HN3 | 116.4° | 119.9° |
| N3 | C8 | O8 | 125.6° | 120.0° |
| N3 | C8 | C9 | 111.9° | 120.1° |
| O8 | C8 | C9 | 122.5° | 119.9° |
| C8 | C9 | C10 | 117.5° | 120.1° |
| C8 | C9 | C14 | 126.2° | 120.3° |
| C10 | C9 | C14 | 116.3° | 119.6° |
| C9 | C10 | C11 | 122.0° | 119.9° |
| C9 | C10 | H10 | 119.0° | 120.1° |
| C9 | C14 | C13 | 120.5° | 119.7° |
| C9 | C14 | O14 | 125.4° | 120.1° |
| C11 | C10 | H10 | 119.0° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.3° |
| C10 | C11 | H11 | 119.6° | 119.8° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | C13 | 119.5° | 120.4° |
| C11 | C12 | H12 | 120.2° | 119.8° |
| C13 | C12 | H12 | 120.3° | 119.8° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | O14 | 114.1° | 120.1° |
| C14 | O14 | H14 | 109.5° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.4° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C2 | C1 | C7 | N1 | 172.7° | 180.0° |
| C2 | C1 | C7 | N2 | 7.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C6 | C1 | C2 | H2 | 179.5° | 179.8° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.6° | 179.8° |
| C6 | C1 | C7 | N1 | 7.2° | 0.2° |
| C6 | C1 | C7 | N2 | 173.0° | 179.8° |
| C7 | C1 | C2 | C3 | 179.5° | 180.0° |
| C7 | C1 | C2 | H2 | 0.5° | 0.0° |
| C7 | C1 | C6 | C5 | 179.4° | 179.8° |
| C7 | C1 | C6 | H6 | 0.6° | 0.1° |
| C1 | C7 | N1 | N2 | 179.7° | 180.0° |
| C1 | C7 | N1 | HH11 | 0.0° | 180.0° |
| C1 | C7 | N1 | HH12 | 180.0° | 0.3° |
| C1 | C7 | N2 | HH21 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N3 | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | N3 | 177.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | N3 | C8 | 160.4° | 33.6° |
| C3 | C4 | N3 | HN3 | 19.6° | 146.4° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | N3 | 2.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | N3 | C8 | 21.6° | 146.4° |
| C5 | C4 | N3 | HN3 | 158.4° | 33.5° |
| N3 | C4 | C5 | C6 | 177.9° | 179.8° |
| N3 | C4 | C5 | H5 | 2.1° | 0.0° |
| C4 | N3 | C8 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C8 | O8 | 0.6° | 5.5° |
| C4 | N3 | C8 | C9 | 179.7° | 174.5° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C7 | N1 | HH11 | HH12 | 180.0° | 179.6° |
| N1 | C7 | N2 | HH21 | 179.9° | 180.0° |
| N2 | C7 | N1 | HH11 | 179.7° | 0.0° |
| N2 | C7 | N1 | HH12 | 0.3° | 179.7° |
| N3 | C8 | O8 | C9 | 179.0° | 180.0° |
| N3 | C8 | C9 | C10 | 169.7° | 0.1° |
| N3 | C8 | C9 | C14 | 11.1° | 179.7° |
| HN3 | N3 | C8 | O8 | 179.4° | 174.5° |
| HN3 | N3 | C8 | C9 | 0.3° | 5.5° |
| O8 | C8 | C9 | C10 | 9.5° | 180.0° |
| O8 | C8 | C9 | C14 | 169.8° | 0.2° |
| C8 | C9 | C10 | C14 | 179.3° | 179.8° |
| C8 | C9 | C10 | C11 | 178.3° | 180.0° |
| C8 | C9 | C10 | H10 | 1.7° | 0.0° |
| C8 | C9 | C14 | C13 | 178.6° | 179.7° |
| C8 | C9 | C14 | O14 | 0.3° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.6° | 0.0° |
| C9 | C10 | C11 | H11 | 177.4° | 180.0° |
| C10 | C9 | C14 | C13 | 2.1° | 0.5° |
| C10 | C9 | C14 | O14 | 178.9° | 180.0° |
| C14 | C9 | C10 | C11 | 2.4° | 0.2° |
| C14 | C9 | C10 | H10 | 177.6° | 179.7° |
| C9 | C14 | C13 | C12 | 2.0° | 0.5° |
| C9 | C14 | C13 | O14 | 179.1° | 179.5° |
| C9 | C14 | C13 | H13 | 177.9° | 179.7° |
| C9 | C14 | O14 | H14 | 121.6° | 90.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.3° | 0.0° |
| C10 | C11 | C12 | H12 | 177.6° | 179.9° |
| H10 | C10 | C11 | C12 | 177.4° | 180.0° |
| H10 | C10 | C11 | H11 | 2.6° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.1° | 0.3° |
| C11 | C12 | C13 | H13 | 177.9° | 179.9° |
| H11 | C11 | C12 | C13 | 177.7° | 180.0° |
| H11 | C11 | C12 | H12 | 2.3° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | O14 | 178.9° | 180.0° |
| H12 | C12 | C13 | C14 | 177.9° | 179.8° |
| H12 | C12 | C13 | H13 | 2.1° | 0.0° |
| C13 | C14 | O14 | H14 | 57.4° | 90.0° |
| H13 | C13 | C14 | O14 | 1.1° | 0.2° |
