IAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | F22 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | N17 | sing | 1.34Å | 1.35Å | Aromatic |
| C21 | N20 | doub | 1.31Å | 1.36Å | Aromatic |
| C24 | N23 | sing | 1.47Å | 1.46Å | |
| C26 | C28 | doub | 1.33Å | 1.34Å | |
| C26 | C25 | sing | 1.47Å | 1.47Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| O27 | C25 | doub | 1.22Å | 1.23Å | |
| C25 | N23 | sing | 1.35Å | 1.34Å | |
| C29 | N30 | sing | 1.47Å | 1.46Å | |
| N30 | C32 | sing | 1.47Å | 1.46Å | |
| N30 | C31 | sing | 1.47Å | 1.46Å | |
| N23 | C14 | sing | 1.40Å | 1.41Å | |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | N17 | sing | 1.39Å | 1.42Å | Aromatic |
| N17 | C18 | sing | 1.38Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.43Å | Aromatic |
| C18 | C9 | sing | 1.46Å | 1.48Å | Aromatic |
| C9 | N8 | sing | 1.38Å | 1.35Å | |
| N8 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.2° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C4 | C3 | C7 | 119.3° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C5 | C6 | C1 | 120.5° | 120.1° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | C2 | 118.8° | 119.9° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | H1 | 120.6° | 120.1° |
| C7 | C3 | C2 | 121.1° | 120.0° |
| C3 | C7 | H7 | 109.5° | 109.5° |
| C3 | C7 | H7A | 109.5° | 109.5° |
| C3 | C7 | H7B | 109.4° | 109.5° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C13 | C14 | N23 | 119.1° | 119.9° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C12 | C11 | 119.1° | 120.0° |
| C13 | C12 | N17 | 122.7° | 120.2° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C15 | F22 | 121.7° | 119.8° |
| C14 | C15 | C16 | 119.5° | 120.3° |
| C15 | C14 | N23 | 121.0° | 119.9° |
| F22 | C15 | C16 | 118.9° | 119.9° |
| C15 | C16 | C11 | 120.9° | 120.1° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| N17 | C21 | N20 | 109.2° | 109.3° |
| C21 | N17 | C12 | 130.0° | 134.1° |
| C21 | N17 | C18 | 108.8° | 107.0° |
| N17 | C21 | H21 | 125.4° | 125.4° |
| C21 | N20 | C19 | 108.6° | 109.8° |
| N20 | C21 | H21 | 125.4° | 125.3° |
| C24 | N23 | C25 | 122.5° | 120.0° |
| C24 | N23 | C14 | 116.9° | 120.0° |
| N23 | C24 | H24 | 109.5° | 109.5° |
| N23 | C24 | H24A | 109.5° | 109.5° |
| N23 | C24 | H24B | 109.5° | 109.4° |
| C28 | C26 | C25 | 122.0° | 120.0° |
| C26 | C28 | C29 | 126.2° | 120.0° |
| C28 | C26 | H26 | 119.0° | 120.0° |
| C26 | C28 | H28 | 116.9° | 120.0° |
| C26 | C25 | O27 | 115.5° | 120.0° |
| C26 | C25 | N23 | 121.1° | 120.0° |
| C25 | C26 | H26 | 119.0° | 120.0° |
| C28 | C29 | N30 | 113.1° | 109.5° |
| C29 | C28 | H28 | 116.9° | 120.0° |
| C28 | C29 | H29 | 108.3° | 109.4° |
| C28 | C29 | H29A | 108.3° | 109.5° |
| O27 | C25 | N23 | 123.4° | 120.0° |
| C25 | N23 | C14 | 120.6° | 120.0° |
| C29 | N30 | C32 | 110.7° | 111.0° |
| C29 | N30 | C31 | 110.1° | 111.0° |
| N30 | C29 | H29 | 108.3° | 109.5° |
| N30 | C29 | H29A | 108.3° | 109.5° |
| C32 | N30 | C31 | 110.0° | 111.0° |
| N30 | C32 | H32 | 109.5° | 109.5° |
| N30 | C32 | H32A | 109.5° | 109.5° |
| N30 | C32 | H32B | 109.5° | 109.5° |
| N30 | C31 | H31 | 109.5° | 109.5° |
| N30 | C31 | H31A | 109.5° | 109.5° |
| N30 | C31 | H31B | 109.5° | 109.5° |
| C16 | C11 | N10 | 118.5° | 119.7° |
| C16 | C11 | C12 | 120.0° | 119.4° |
| C11 | C16 | H16 | 119.5° | 120.0° |
| N10 | C11 | C12 | 121.4° | 120.9° |
| C11 | N10 | C9 | 121.1° | 121.5° |
| C11 | C12 | N17 | 118.1° | 119.7° |
| N10 | C9 | C18 | 118.7° | 119.8° |
| N10 | C9 | N8 | 125.3° | 120.1° |
| C12 | N17 | C18 | 121.1° | 118.8° |
| N17 | C18 | C19 | 107.5° | 106.4° |
| N17 | C18 | C9 | 119.5° | 119.3° |
| N20 | C19 | C18 | 106.0° | 107.5° |
| N20 | C19 | H19 | 127.0° | 126.3° |
| C19 | C18 | C9 | 133.0° | 134.4° |
| C18 | C19 | H19 | 127.0° | 126.2° |
| C18 | C9 | N8 | 116.0° | 120.1° |
| C9 | N8 | C2 | 125.8° | 120.0° |
| C9 | N8 | HN8 | 117.1° | 120.0° |
| N8 | C2 | C3 | 120.0° | 120.1° |
| N8 | C2 | C1 | 118.9° | 120.1° |
| C2 | N8 | HN8 | 117.1° | 120.0° |
| C3 | C2 | C1 | 121.1° | 119.8° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H29 | C29 | H29A | 110.6° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.4° | 109.4° |
| H31A | C31 | H31B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C7 | C2 | 178.8° | 179.9° |
| C4 | C3 | C2 | N8 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C7 | H7 | 90.6° | 90.0° |
| C4 | C3 | C7 | H7A | 149.4° | 150.0° |
| C4 | C3 | C7 | H7B | 29.4° | 30.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C6 | C1 | H1 | 179.6° | 179.9° |
| C6 | C1 | C2 | N8 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C7 | C3 | C2 | N8 | 1.5° | 0.1° |
| C7 | C3 | C2 | C1 | 180.0° | 179.9° |
| C7 | C3 | C4 | H4 | 0.1° | 0.4° |
| C3 | C7 | H7 | H7A | 120.0° | 120.1° |
| C3 | C7 | H7 | H7B | 120.0° | 120.0° |
| C3 | C7 | H7A | H7B | 120.0° | 120.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | N23 | 178.8° | 180.0° |
| C13 | C14 | C15 | F22 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C13 | C14 | N23 | C24 | 62.4° | 90.0° |
| C13 | C14 | N23 | C25 | 115.0° | 90.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | N17 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | N17 | C21 | 2.5° | 0.0° |
| C12 | C13 | C14 | N23 | 179.4° | 179.9° |
| C13 | C12 | C11 | C16 | 1.2° | 0.1° |
| C13 | C12 | C11 | N10 | 179.3° | 180.0° |
| C13 | C12 | C11 | N17 | 178.6° | 179.9° |
| C13 | C12 | N17 | C18 | 179.3° | 179.9° |
| C14 | C15 | F22 | C16 | 178.9° | 180.0° |
| C15 | C14 | N23 | C24 | 116.4° | 90.0° |
| C15 | C14 | N23 | C25 | 66.1° | 89.9° |
| C14 | C15 | C16 | C11 | 0.8° | 0.0° |
| C15 | C14 | C13 | H13 | 179.5° | 179.7° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| F22 | C15 | C14 | N23 | 1.1° | 0.0° |
| F22 | C15 | C16 | C11 | 179.6° | 180.0° |
| F22 | C15 | C16 | H16 | 0.4° | 0.0° |
| C16 | C15 | C14 | N23 | 179.9° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | N10 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.0° |
| N17 | C21 | N20 | H21 | 180.0° | 180.0° |
| C21 | N17 | C12 | C11 | 178.9° | 179.9° |
| C21 | N17 | C12 | C18 | 178.2° | 179.9° |
| N17 | C21 | N20 | C19 | 0.2° | 0.0° |
| C21 | N17 | C18 | C19 | 0.6° | 0.1° |
| C21 | N17 | C18 | C9 | 178.7° | 180.0° |
| N20 | C21 | N17 | C12 | 178.9° | 180.0° |
| N20 | C21 | N17 | C18 | 0.6° | 0.1° |
| C21 | N20 | C19 | C18 | 0.1° | 0.0° |
| C21 | N20 | C19 | H19 | 179.8° | 180.0° |
| C24 | N23 | C25 | C26 | 165.6° | 0.0° |
| C24 | N23 | C25 | O27 | 11.2° | 180.0° |
| C24 | N23 | C25 | C14 | 177.3° | 180.0° |
| N23 | C24 | H24 | H24A | 120.0° | 120.0° |
| N23 | C24 | H24 | H24B | 120.0° | 120.0° |
| N23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C28 | C26 | C25 | H26 | 180.0° | 180.0° |
| C26 | C28 | C29 | H28 | 180.0° | 180.0° |
| C28 | C26 | C25 | O27 | 63.9° | 22.8° |
| C28 | C26 | C25 | N23 | 119.1° | 157.2° |
| C26 | C28 | C29 | N30 | 152.6° | 128.2° |
| C26 | C28 | C29 | H29 | 87.4° | 111.9° |
| C26 | C28 | C29 | H29A | 32.5° | 8.1° |
| C25 | C26 | C28 | C29 | 5.5° | 8.9° |
| C26 | C25 | O27 | N23 | 177.0° | 180.0° |
| C26 | C25 | N23 | C14 | 11.7° | 180.0° |
| C25 | C26 | C28 | H28 | 174.5° | 171.1° |
| C28 | C29 | N30 | H29 | 120.0° | 119.9° |
| C28 | C29 | N30 | H29A | 120.0° | 120.1° |
| C28 | C29 | N30 | C32 | 100.5° | 66.0° |
| C28 | C29 | N30 | C31 | 137.7° | 170.0° |
| C29 | C28 | C26 | H26 | 174.5° | 171.1° |
| C28 | C29 | H29 | H29A | 118.5° | 120.0° |
| O27 | C25 | N23 | C14 | 171.5° | 0.1° |
| O27 | C25 | C26 | H26 | 116.1° | 157.2° |
| C25 | N23 | C24 | H24 | 180.0° | 90.1° |
| C25 | N23 | C24 | H24A | 60.0° | 150.0° |
| C25 | N23 | C24 | H24B | 60.0° | 30.0° |
| N23 | C25 | C26 | H26 | 60.9° | 22.9° |
| C29 | N30 | C32 | C31 | 121.9° | 123.9° |
| N30 | C29 | C28 | H28 | 27.4° | 51.8° |
| N30 | C29 | H29 | H29A | 118.5° | 120.0° |
| C29 | N30 | C32 | H32 | 180.0° | 60.0° |
| C29 | N30 | C32 | H32A | 60.0° | 180.0° |
| C29 | N30 | C32 | H32B | 60.0° | 60.0° |
| C29 | N30 | C31 | H31 | 180.0° | 60.0° |
| C29 | N30 | C31 | H31A | 60.0° | 180.0° |
| C29 | N30 | C31 | H31B | 60.0° | 60.0° |
| C32 | N30 | C29 | H29 | 139.5° | 53.9° |
| C32 | N30 | C29 | H29A | 19.5° | 173.9° |
| N30 | C32 | H32 | H32A | 120.0° | 120.0° |
| N30 | C32 | H32 | H32B | 120.0° | 120.0° |
| N30 | C32 | H32A | H32B | 120.0° | 120.0° |
| C32 | N30 | C31 | H31 | 57.8° | 176.1° |
| C32 | N30 | C31 | H31A | 177.8° | 56.1° |
| C32 | N30 | C31 | H31B | 62.2° | 64.0° |
| C31 | N30 | C29 | H29 | 17.7° | 70.1° |
| C31 | N30 | C29 | H29A | 102.3° | 50.0° |
| C31 | N30 | C32 | H32 | 58.1° | 64.0° |
| C31 | N30 | C32 | H32A | 61.9° | 56.0° |
| C31 | N30 | C32 | H32B | 178.1° | 176.0° |
| N30 | C31 | H31 | H31A | 120.0° | 120.0° |
| N30 | C31 | H31 | H31B | 120.0° | 120.0° |
| N30 | C31 | H31A | H31B | 120.0° | 120.0° |
| N23 | C14 | C13 | H13 | 0.6° | 0.4° |
| C14 | N23 | C24 | H24 | 2.6° | 90.0° |
| C14 | N23 | C24 | H24A | 117.4° | 30.0° |
| C14 | N23 | C24 | H24B | 122.6° | 149.9° |
| C16 | C11 | N10 | C12 | 179.4° | 180.0° |
| C16 | C11 | N10 | C9 | 179.5° | 180.0° |
| C16 | C11 | C12 | N17 | 179.9° | 180.0° |
| N10 | C11 | C12 | N17 | 0.7° | 0.0° |
| C11 | N10 | C9 | C18 | 0.4° | 0.0° |
| C11 | N10 | C9 | N8 | 179.4° | 180.0° |
| N10 | C11 | C16 | H16 | 0.0° | 0.0° |
| C12 | C11 | N10 | C9 | 0.1° | 0.1° |
| C11 | C12 | N17 | C18 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 179.3° | 179.7° |
| C12 | C11 | C16 | H16 | 179.5° | 180.0° |
| N10 | C9 | C18 | N17 | 0.4° | 0.0° |
| N10 | C9 | C18 | C19 | 179.5° | 180.0° |
| N10 | C9 | C18 | N8 | 179.9° | 180.0° |
| N10 | C9 | N8 | C2 | 1.1° | 5.9° |
| N10 | C9 | N8 | HN8 | 178.9° | 174.1° |
| C12 | N17 | C18 | C19 | 179.1° | 180.0° |
| C12 | N17 | C18 | C9 | 0.2° | 0.1° |
| N17 | C12 | C13 | H13 | 0.7° | 0.3° |
| C12 | N17 | C21 | H21 | 1.1° | 0.1° |
| N17 | C18 | C19 | N20 | 0.5° | 0.0° |
| N17 | C18 | C19 | C9 | 179.2° | 179.9° |
| N17 | C18 | C9 | N8 | 179.5° | 179.9° |
| C18 | N17 | C21 | H21 | 179.4° | 180.0° |
| N17 | C18 | C19 | H19 | 179.5° | 180.0° |
| N20 | C19 | C18 | H19 | 180.0° | 179.9° |
| N20 | C19 | C18 | C9 | 178.7° | 180.0° |
| C19 | N20 | C21 | H21 | 179.7° | 180.0° |
| C19 | C18 | C9 | N8 | 0.4° | 0.0° |
| C18 | C9 | N8 | C2 | 179.0° | 174.1° |
| C9 | C18 | C19 | H19 | 1.3° | 0.1° |
| C18 | C9 | N8 | HN8 | 0.9° | 5.9° |
| C9 | N8 | C2 | HN8 | 180.0° | 180.0° |
| C9 | N8 | C2 | C3 | 103.8° | 157.6° |
| C9 | N8 | C2 | C1 | 77.7° | 22.4° |
| N8 | C2 | C3 | C1 | 178.4° | 180.0° |
| N8 | C2 | C1 | H1 | 1.0° | 0.1° |
| C2 | C3 | C4 | H4 | 178.9° | 179.7° |
| C2 | C3 | C7 | H7 | 90.6° | 89.9° |
| C2 | C3 | C7 | H7A | 29.4° | 30.1° |
| C2 | C3 | C7 | H7B | 149.4° | 150.1° |
| C3 | C2 | N8 | HN8 | 76.2° | 22.4° |
| C3 | C2 | C1 | H1 | 179.5° | 179.9° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | N8 | HN8 | 102.3° | 157.6° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| H6 | C6 | C1 | H1 | 0.3° | 0.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H26 | C26 | C28 | H28 | 5.5° | 8.9° |
| H28 | C28 | C29 | H29 | 92.6° | 68.2° |
| H28 | C28 | C29 | H29A | 147.5° | 171.9° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 119.9° |
