3O4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | N24 | sing | 1.35Å | 1.34Å | |
| C22 | C19 | sing | 1.51Å | 1.53Å | |
| N24 | C25 | sing | 1.40Å | 1.34Å | |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C90 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C90 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.48Å | 1.40Å | |
| C16 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N7 | sing | 1.38Å | 1.34Å | |
| N7 | C1 | sing | 1.40Å | 1.34Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N8 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C28 | sing | 1.47Å | 1.49Å | |
| N8 | C9 | sing | 1.47Å | 1.49Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | O30 | sing | 1.43Å | 1.45Å | |
| O30 | C31 | sing | 1.43Å | 1.45Å | |
| C31 | C9 | sing | 1.53Å | 1.54Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C90 | H90 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | N24 | 125.6° | 119.9° |
| O23 | C22 | C19 | 120.5° | 120.1° |
| N24 | C22 | C19 | 114.0° | 120.0° |
| C22 | N24 | C25 | 126.8° | 120.0° |
| C22 | N24 | H24 | 116.6° | 119.9° |
| C22 | C19 | H191 | 109.5° | 109.4° |
| C22 | C19 | H192 | 109.5° | 109.4° |
| C22 | C19 | H193 | 109.5° | 109.5° |
| N24 | C25 | C26 | 122.7° | 119.9° |
| N24 | C25 | C90 | 118.0° | 120.0° |
| C25 | N24 | H24 | 116.6° | 120.1° |
| C26 | C25 | C90 | 119.3° | 120.1° |
| C25 | C26 | C13 | 120.3° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C25 | C90 | C17 | 120.4° | 120.0° |
| C25 | C90 | H90 | 119.8° | 120.0° |
| C26 | C13 | C16 | 120.3° | 119.9° |
| C13 | C26 | H26 | 119.9° | 120.0° |
| C26 | C13 | H13 | 119.8° | 120.0° |
| C16 | C17 | C90 | 120.5° | 120.0° |
| C17 | C16 | C12 | 119.6° | 120.1° |
| C17 | C16 | C13 | 119.2° | 119.9° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C90 | H90 | 119.8° | 120.0° |
| C90 | C17 | H17 | 119.8° | 120.0° |
| C12 | C16 | C13 | 121.2° | 120.0° |
| C16 | C12 | C11 | 120.8° | 120.5° |
| C16 | C12 | N13 | 120.4° | 120.5° |
| C16 | C13 | H13 | 119.8° | 120.0° |
| C11 | C12 | N13 | 118.8° | 119.0° |
| C12 | C11 | C10 | 118.7° | 118.4° |
| C12 | C11 | H11 | 120.7° | 120.8° |
| C12 | N13 | C14 | 121.4° | 120.6° |
| C11 | C10 | N15 | 119.8° | 119.3° |
| C10 | C11 | H11 | 120.7° | 120.8° |
| C11 | C10 | H10 | 120.1° | 120.4° |
| C10 | N15 | C14 | 121.6° | 121.0° |
| N15 | C10 | H10 | 120.1° | 120.4° |
| N15 | C14 | N13 | 119.7° | 121.7° |
| N15 | C14 | N7 | 117.7° | 119.2° |
| N13 | C14 | N7 | 122.5° | 119.2° |
| C14 | N7 | C1 | 127.9° | 120.0° |
| C14 | N7 | H7 | 116.1° | 120.0° |
| N7 | C1 | C2 | 123.4° | 120.0° |
| N7 | C1 | C6 | 117.5° | 120.0° |
| C1 | N7 | H7 | 116.0° | 120.0° |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | N8 | 120.5° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C5 | C4 | N8 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | N8 | C28 | 119.5° | 111.0° |
| C4 | N8 | C9 | 119.5° | 111.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C28 | N8 | C9 | 121.0° | 110.7° |
| N8 | C28 | C29 | 111.6° | 109.2° |
| N8 | C28 | H281 | 109.0° | 109.4° |
| N8 | C28 | H282 | 109.0° | 109.5° |
| N8 | C9 | C31 | 111.8° | 109.3° |
| N8 | C9 | H91C | 108.9° | 109.5° |
| N8 | C9 | H92C | 108.9° | 109.5° |
| C28 | C29 | O30 | 109.5° | 109.3° |
| C29 | C28 | H281 | 108.9° | 109.6° |
| C29 | C28 | H282 | 108.9° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C29 | O30 | C31 | 111.4° | 113.7° |
| O30 | C29 | H291 | 109.5° | 109.5° |
| O30 | C29 | H292 | 109.5° | 109.5° |
| O30 | C31 | C9 | 110.4° | 109.3° |
| O30 | C31 | H311 | 109.2° | 109.5° |
| O30 | C31 | H312 | 109.2° | 109.6° |
| C31 | C9 | H91C | 108.9° | 109.6° |
| C31 | C9 | H92C | 108.9° | 109.5° |
| C9 | C31 | H311 | 109.2° | 109.5° |
| C9 | C31 | H312 | 109.3° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.6° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | N24 | C19 | 180.0° | 179.7° |
| O23 | C22 | N24 | C25 | 0.3° | 5.1° |
| O23 | C22 | N24 | H24 | 179.7° | 174.9° |
| O23 | C22 | C19 | H191 | 0.0° | 0.0° |
| O23 | C22 | C19 | H192 | 120.0° | 120.0° |
| O23 | C22 | C19 | H193 | 120.0° | 120.0° |
| C22 | N24 | C25 | H24 | 180.0° | 180.0° |
| C22 | N24 | C25 | C26 | 26.0° | 145.5° |
| C22 | N24 | C25 | C90 | 155.5° | 34.8° |
| N24 | C22 | C19 | H191 | 180.0° | 179.7° |
| N24 | C22 | C19 | H192 | 60.0° | 60.3° |
| N24 | C22 | C19 | H193 | 60.0° | 59.7° |
| C19 | C22 | N24 | C25 | 179.7° | 175.2° |
| C19 | C22 | N24 | H24 | 0.3° | 4.8° |
| C22 | C19 | H191 | H192 | 120.0° | 120.0° |
| C22 | C19 | H191 | H193 | 120.0° | 120.0° |
| C22 | C19 | H192 | H193 | 120.0° | 120.0° |
| N24 | C25 | C26 | C90 | 178.6° | 179.7° |
| N24 | C25 | C26 | C13 | 179.5° | 180.0° |
| N24 | C25 | C90 | C17 | 179.4° | 179.9° |
| N24 | C25 | C26 | H26 | 0.5° | 0.0° |
| N24 | C25 | C90 | H90 | 0.6° | 0.0° |
| C25 | C26 | C13 | H26 | 180.0° | 180.0° |
| C26 | C25 | C90 | C17 | 0.7° | 0.2° |
| C25 | C26 | C13 | C16 | 0.4° | 0.0° |
| C26 | C25 | N24 | H24 | 154.0° | 34.5° |
| C26 | C25 | C90 | H90 | 179.3° | 179.7° |
| C25 | C26 | C13 | H13 | 179.6° | 179.9° |
| C90 | C25 | C26 | C13 | 0.9° | 0.3° |
| C25 | C90 | C17 | C16 | 0.0° | 0.1° |
| C25 | C90 | C17 | H90 | 180.0° | 180.0° |
| C90 | C25 | N24 | H24 | 24.6° | 145.2° |
| C90 | C25 | C26 | H26 | 179.1° | 179.7° |
| C25 | C90 | C17 | H17 | 180.0° | 179.7° |
| C26 | C13 | C16 | C17 | 0.3° | 0.3° |
| C26 | C13 | C16 | C12 | 179.4° | 180.0° |
| C26 | C13 | C16 | H13 | 180.0° | 179.9° |
| C16 | C17 | C90 | H17 | 180.0° | 179.6° |
| C17 | C16 | C12 | C13 | 179.1° | 179.8° |
| C17 | C16 | C12 | C11 | 160.9° | 180.0° |
| C17 | C16 | C12 | N13 | 18.0° | 0.3° |
| C16 | C17 | C90 | H90 | 180.0° | 180.0° |
| C17 | C16 | C13 | H13 | 179.7° | 179.8° |
| C90 | C17 | C16 | C12 | 179.6° | 179.9° |
| C90 | C17 | C16 | C13 | 0.5° | 0.3° |
| C16 | C12 | C11 | N13 | 179.0° | 179.7° |
| C16 | C12 | C11 | C10 | 179.4° | 180.0° |
| C16 | C12 | N13 | C14 | 179.4° | 179.8° |
| C12 | C16 | C13 | H13 | 0.7° | 0.0° |
| C12 | C16 | C17 | H17 | 0.4° | 0.3° |
| C16 | C12 | C11 | H11 | 0.6° | 0.1° |
| C13 | C16 | C12 | C11 | 18.1° | 0.2° |
| C13 | C16 | C12 | N13 | 162.9° | 179.5° |
| C16 | C13 | C26 | H26 | 179.6° | 180.0° |
| C13 | C16 | C17 | H17 | 179.5° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | N15 | 0.2° | 0.0° |
| C11 | C12 | N13 | C14 | 0.4° | 0.6° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| N13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C12 | N13 | C14 | N15 | 0.1° | 0.5° |
| C12 | N13 | C14 | N7 | 179.9° | 179.7° |
| N13 | C12 | C11 | H11 | 179.6° | 179.8° |
| C11 | C10 | N15 | H10 | 180.0° | 179.9° |
| C11 | C10 | N15 | C14 | 0.1° | 0.1° |
| C10 | N15 | C14 | N13 | 0.1° | 0.2° |
| C10 | N15 | C14 | N7 | 179.9° | 180.0° |
| N15 | C10 | C11 | H11 | 179.8° | 179.9° |
| N15 | C14 | N13 | N7 | 180.0° | 179.8° |
| N15 | C14 | N7 | C1 | 179.8° | 5.5° |
| C14 | N15 | C10 | H10 | 179.9° | 179.9° |
| N15 | C14 | N7 | H7 | 0.2° | 174.5° |
| N13 | C14 | N7 | C1 | 0.2° | 174.7° |
| N13 | C14 | N7 | H7 | 179.8° | 5.3° |
| C14 | N7 | C1 | H7 | 180.0° | 180.0° |
| C14 | N7 | C1 | C2 | 5.1° | 146.4° |
| C14 | N7 | C1 | C6 | 175.1° | 33.9° |
| N7 | C1 | C2 | C6 | 179.8° | 179.7° |
| N7 | C1 | C2 | C3 | 180.0° | 180.0° |
| N7 | C1 | C6 | C5 | 179.9° | 179.8° |
| N7 | C1 | C2 | H2 | 0.0° | 0.0° |
| N7 | C1 | C6 | H6 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | N7 | H7 | 174.9° | 33.6° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C6 | C1 | N7 | H7 | 4.9° | 146.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N8 | 180.0° | 180.0° |
| C3 | C4 | C5 | N8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | N8 | C28 | 78.4° | 180.0° |
| C3 | C4 | N8 | C9 | 102.0° | 56.4° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | N8 | C28 | 101.4° | 0.0° |
| C5 | C4 | N8 | C9 | 78.1° | 123.7° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| N8 | C4 | C5 | C6 | 179.9° | 179.8° |
| C4 | N8 | C28 | C9 | 179.6° | 123.8° |
| C4 | N8 | C28 | C29 | 147.7° | 177.6° |
| C4 | N8 | C9 | C31 | 149.3° | 177.6° |
| N8 | C4 | C3 | H3 | 0.0° | 0.0° |
| N8 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | N8 | C28 | H281 | 27.4° | 62.4° |
| C4 | N8 | C28 | H282 | 92.0° | 57.7° |
| C4 | N8 | C9 | H91C | 90.3° | 57.6° |
| C4 | N8 | C9 | H92C | 29.0° | 62.4° |
| N8 | C28 | C29 | H281 | 120.3° | 119.9° |
| N8 | C28 | C29 | H282 | 120.3° | 119.9° |
| N8 | C28 | C29 | O30 | 47.7° | 56.9° |
| C28 | N8 | C9 | C31 | 31.1° | 58.6° |
| N8 | C28 | H281 | H282 | 119.1° | 120.0° |
| C28 | N8 | C9 | H91C | 89.3° | 178.6° |
| C28 | N8 | C9 | H92C | 151.4° | 61.4° |
| N8 | C28 | C29 | H291 | 72.3° | 63.1° |
| N8 | C28 | C29 | H292 | 167.7° | 176.8° |
| C9 | N8 | C28 | C29 | 32.7° | 58.6° |
| N8 | C9 | C31 | O30 | 44.7° | 56.8° |
| N8 | C9 | C31 | H91C | 120.4° | 120.0° |
| N8 | C9 | C31 | H92C | 120.3° | 119.9° |
| C9 | N8 | C28 | H281 | 153.0° | 61.4° |
| C9 | N8 | C28 | H282 | 87.6° | 178.5° |
| N8 | C9 | H91C | H92C | 118.9° | 120.0° |
| N8 | C9 | C31 | H311 | 75.4° | 63.1° |
| N8 | C9 | C31 | H312 | 164.8° | 176.8° |
| C28 | C29 | O30 | H291 | 120.0° | 120.0° |
| C28 | C29 | O30 | H292 | 120.0° | 119.9° |
| C28 | C29 | O30 | C31 | 66.8° | 58.7° |
| C29 | C28 | H281 | H282 | 119.0° | 120.2° |
| C28 | C29 | H291 | H292 | 120.0° | 120.1° |
| C29 | O30 | C31 | C9 | 65.4° | 58.6° |
| O30 | C29 | C28 | H281 | 168.0° | 63.0° |
| O30 | C29 | C28 | H282 | 72.6° | 176.8° |
| O30 | C29 | H291 | H292 | 120.0° | 120.0° |
| C29 | O30 | C31 | H311 | 54.7° | 61.2° |
| C29 | O30 | C31 | H312 | 174.5° | 178.6° |
| O30 | C31 | C9 | H311 | 120.1° | 119.9° |
| O30 | C31 | C9 | H312 | 120.1° | 120.0° |
| O30 | C31 | C9 | H91C | 75.6° | 176.8° |
| O30 | C31 | C9 | H92C | 165.0° | 63.1° |
| C31 | O30 | C29 | H291 | 53.2° | 61.3° |
| C31 | O30 | C29 | H292 | 173.2° | 178.6° |
| O30 | C31 | H311 | H312 | 119.6° | 120.1° |
| C31 | C9 | H91C | H92C | 118.9° | 120.1° |
| C9 | C31 | H311 | H312 | 119.6° | 120.1° |
| H191 | C19 | H192 | H193 | 119.9° | 120.0° |
| H26 | C26 | C13 | H13 | 0.4° | 0.1° |
| H90 | C90 | C17 | H17 | 0.0° | 0.4° |
| H11 | C11 | C10 | H10 | 0.2° | 0.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H6 | C6 | C5 | H5 | 0.2° | 0.1° |
| H281 | C28 | C29 | H291 | 48.0° | 177.0° |
| H281 | C28 | C29 | H292 | 72.0° | 56.9° |
| H282 | C28 | C29 | H291 | 167.4° | 56.8° |
| H282 | C28 | C29 | H292 | 47.4° | 63.3° |
| H91C | C9 | C31 | H311 | 164.2° | 56.9° |
| H91C | C9 | C31 | H312 | 44.5° | 63.2° |
| H92C | C9 | C31 | H311 | 44.9° | 177.0° |
| H92C | C9 | C31 | H312 | 74.8° | 56.9° |
