OVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C4 | doub | 1.21Å | 1.23Å | |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N13 | sing | 1.40Å | 1.35Å | |
| N13 | C14 | sing | 1.38Å | 1.36Å | |
| N15 | C14 | doub | 1.34Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| F31 | C30 | sing | 1.35Å | 1.32Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C24 | C16 | sing | 1.48Å | 1.39Å | |
| C24 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
| C25 | F26 | sing | 1.35Å | 1.36Å | |
| C23 | C21 | sing | 1.48Å | 1.36Å | |
| C23 | C18 | doub | 1.41Å | 1.36Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.33Å | |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.34Å | |
| N20 | C19 | doub | 1.30Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C4 | C6 | 119.7° | 120.0° |
| O5 | C4 | N3 | 123.4° | 120.0° |
| C4 | C6 | C7 | 108.3° | 109.5° |
| C6 | C4 | N3 | 117.0° | 120.0° |
| C4 | C6 | H6 | 109.8° | 109.4° |
| C4 | C6 | H7 | 109.8° | 109.4° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C6 | C7 | C12 | 120.2° | 119.9° |
| C7 | C6 | H6 | 109.8° | 109.5° |
| C7 | C6 | H7 | 109.8° | 109.5° |
| C4 | N3 | C2 | 121.5° | 120.1° |
| C4 | N3 | H17 | 119.3° | 119.9° |
| N3 | C2 | C1 | 105.2° | 109.5° |
| N3 | C2 | H4 | 110.5° | 109.5° |
| N3 | C2 | H5 | 110.6° | 109.5° |
| C2 | N3 | H17 | 119.2° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 110.5° | 109.4° |
| C1 | C2 | H5 | 110.6° | 109.5° |
| C8 | C7 | C12 | 118.6° | 120.2° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C7 | C12 | C11 | 121.2° | 120.0° |
| C7 | C12 | H10 | 119.4° | 120.0° |
| C8 | C9 | C10 | 122.3° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H16 | 118.8° | 120.0° |
| C12 | C11 | C10 | 120.8° | 119.9° |
| C12 | C11 | H9 | 119.6° | 120.1° |
| C11 | C12 | H10 | 119.4° | 119.9° |
| C9 | C10 | C11 | 117.2° | 119.8° |
| C9 | C10 | N13 | 115.7° | 120.1° |
| C10 | C9 | H16 | 118.9° | 120.1° |
| C11 | C10 | N13 | 127.0° | 120.1° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C10 | N13 | C14 | 125.5° | 120.0° |
| C10 | N13 | H11 | 117.3° | 120.0° |
| N13 | C14 | N15 | 126.6° | 120.8° |
| N13 | C14 | C23 | 116.3° | 120.8° |
| C14 | N13 | H11 | 117.3° | 120.0° |
| C14 | N15 | C16 | 120.4° | 120.9° |
| N15 | C14 | C23 | 117.1° | 118.4° |
| N15 | C16 | C24 | 119.2° | 118.8° |
| N15 | C16 | N17 | 120.0° | 122.3° |
| C14 | C23 | C21 | 135.3° | 135.9° |
| C14 | C23 | C18 | 120.2° | 118.8° |
| F31 | C30 | C29 | 118.9° | 120.1° |
| F31 | C30 | C24 | 120.0° | 120.1° |
| C30 | C29 | C28 | 119.1° | 120.2° |
| C29 | C30 | C24 | 121.1° | 119.8° |
| C30 | C29 | H15 | 120.4° | 119.9° |
| C29 | C28 | C27 | 119.6° | 120.4° |
| C29 | C28 | H14 | 120.2° | 119.8° |
| C28 | C29 | H15 | 120.4° | 120.0° |
| C30 | C24 | C16 | 118.8° | 120.2° |
| C30 | C24 | C25 | 119.3° | 119.6° |
| C28 | C27 | C25 | 121.6° | 120.1° |
| C28 | C27 | H13 | 119.2° | 119.9° |
| C27 | C28 | H14 | 120.2° | 119.8° |
| O22 | C21 | C23 | 127.0° | 125.9° |
| O22 | C21 | N20 | 122.2° | 125.9° |
| C16 | C24 | C25 | 121.9° | 120.2° |
| C24 | C16 | N17 | 120.8° | 118.9° |
| C24 | C25 | C27 | 119.2° | 119.9° |
| C24 | C25 | F26 | 121.7° | 120.1° |
| C27 | C25 | F26 | 119.1° | 120.1° |
| C25 | C27 | H13 | 119.2° | 119.9° |
| C16 | N17 | C18 | 119.7° | 120.5° |
| C21 | C23 | C18 | 104.5° | 105.3° |
| C23 | C21 | N20 | 110.7° | 108.1° |
| C23 | C18 | N17 | 122.6° | 119.1° |
| C23 | C18 | C19 | 109.0° | 105.3° |
| C21 | N20 | C19 | 106.9° | 112.0° |
| N17 | C18 | C19 | 128.3° | 135.6° |
| C18 | C19 | N20 | 108.9° | 109.2° |
| C18 | C19 | H12 | 125.5° | 125.4° |
| N20 | C19 | H12 | 125.6° | 125.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C4 | C6 | N3 | 179.2° | 180.0° |
| O5 | C4 | C6 | C7 | 105.9° | 0.0° |
| O5 | C4 | N3 | C2 | 1.0° | 0.0° |
| O5 | C4 | C6 | H6 | 134.2° | 120.0° |
| O5 | C4 | C6 | H7 | 13.9° | 120.0° |
| O5 | C4 | N3 | H17 | 179.0° | 180.0° |
| C4 | C6 | C7 | H6 | 119.8° | 120.0° |
| C4 | C6 | C7 | H7 | 119.8° | 120.0° |
| C6 | C4 | N3 | C2 | 179.9° | 180.0° |
| C4 | C6 | C7 | C8 | 85.7° | 90.0° |
| C4 | C6 | C7 | C12 | 96.1° | 90.3° |
| C4 | C6 | H6 | H7 | 120.5° | 120.0° |
| C6 | C4 | N3 | H17 | 0.2° | 0.0° |
| C7 | C6 | C4 | N3 | 74.9° | 180.0° |
| C6 | C7 | C8 | C12 | 178.2° | 179.7° |
| C6 | C7 | C8 | C9 | 178.9° | 180.0° |
| C6 | C7 | C12 | C11 | 179.1° | 180.0° |
| C7 | C6 | H6 | H7 | 120.6° | 120.1° |
| C6 | C7 | C8 | H8 | 1.0° | 0.1° |
| C6 | C7 | C12 | H10 | 0.9° | 0.1° |
| C4 | N3 | C2 | H17 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 135.4° | 180.0° |
| C4 | N3 | C2 | H4 | 105.3° | 60.0° |
| C4 | N3 | C2 | H5 | 16.0° | 60.0° |
| N3 | C4 | C6 | H6 | 45.0° | 60.0° |
| N3 | C4 | C6 | H7 | 165.3° | 60.0° |
| N3 | C2 | C1 | H4 | 119.3° | 120.0° |
| N3 | C2 | C1 | H5 | 119.3° | 120.1° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 180.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 122.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 122.0° | 120.0° |
| C1 | C2 | N3 | H17 | 44.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.9° | 0.3° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C8 | C7 | C6 | H6 | 154.5° | 29.9° |
| C8 | C7 | C6 | H7 | 34.1° | 150.0° |
| C8 | C7 | C12 | H10 | 179.1° | 179.8° |
| C7 | C8 | C9 | H16 | 178.7° | 179.9° |
| C12 | C7 | C8 | C9 | 0.7° | 0.3° |
| C7 | C12 | C11 | H10 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 1.5° | 0.0° |
| C12 | C7 | C6 | H6 | 23.7° | 149.7° |
| C12 | C7 | C6 | H7 | 144.1° | 29.7° |
| C12 | C7 | C8 | H8 | 179.2° | 179.8° |
| C7 | C12 | C11 | H9 | 178.5° | 179.7° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.8° | 0.2° |
| C8 | C9 | C10 | N13 | 179.6° | 179.8° |
| C12 | C11 | C10 | C9 | 1.9° | 0.3° |
| C12 | C11 | C10 | H9 | 180.0° | 179.8° |
| C12 | C11 | C10 | N13 | 179.4° | 179.7° |
| C9 | C10 | C11 | N13 | 177.5° | 180.0° |
| C9 | C10 | N13 | C14 | 158.3° | 34.3° |
| C10 | C9 | C8 | H8 | 178.7° | 180.0° |
| C9 | C10 | C11 | H9 | 178.1° | 180.0° |
| C9 | C10 | N13 | H11 | 21.7° | 145.7° |
| C11 | C10 | N13 | C14 | 24.2° | 145.7° |
| C10 | C11 | C12 | H10 | 178.5° | 180.0° |
| C11 | C10 | N13 | H11 | 155.8° | 34.3° |
| C11 | C10 | C9 | H16 | 178.2° | 179.8° |
| C10 | N13 | C14 | H11 | 180.0° | 180.0° |
| C10 | N13 | C14 | N15 | 6.3° | 1.7° |
| C10 | N13 | C14 | C23 | 173.7° | 178.3° |
| N13 | C10 | C11 | H9 | 0.6° | 0.0° |
| N13 | C10 | C9 | H16 | 0.4° | 0.2° |
| N13 | C14 | N15 | C23 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 179.9° | 180.0° |
| N13 | C14 | C23 | C21 | 0.1° | 0.3° |
| N13 | C14 | C23 | C18 | 179.9° | 179.8° |
| C14 | N15 | C16 | C24 | 179.5° | 179.7° |
| C14 | N15 | C16 | N17 | 0.3° | 0.0° |
| N15 | C14 | C23 | C21 | 179.9° | 179.7° |
| N15 | C14 | C23 | C18 | 0.1° | 0.2° |
| N15 | C14 | N13 | H11 | 173.7° | 178.3° |
| C16 | N15 | C14 | C23 | 0.1° | 0.0° |
| N15 | C16 | C24 | C30 | 54.3° | 48.6° |
| N15 | C16 | C24 | N17 | 179.2° | 179.7° |
| N15 | C16 | C24 | C25 | 125.6° | 131.7° |
| N15 | C16 | N17 | C18 | 0.2° | 0.3° |
| C14 | C23 | C21 | O22 | 0.5° | 0.1° |
| C14 | C23 | C21 | C18 | 180.0° | 179.9° |
| C14 | C23 | C21 | N20 | 179.9° | 179.9° |
| C14 | C23 | C18 | N17 | 0.1° | 0.5° |
| C14 | C23 | C18 | C19 | 179.9° | 180.0° |
| C23 | C14 | N13 | H11 | 6.3° | 1.7° |
| F31 | C30 | C29 | C24 | 179.5° | 180.0° |
| F31 | C30 | C29 | C28 | 179.3° | 179.9° |
| F31 | C30 | C24 | C16 | 0.5° | 0.1° |
| F31 | C30 | C24 | C25 | 179.6° | 179.7° |
| F31 | C30 | C29 | H15 | 0.7° | 0.0° |
| C30 | C29 | C28 | H15 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 0.5° | 0.3° |
| C29 | C30 | C24 | C16 | 179.0° | 179.9° |
| C29 | C30 | C24 | C25 | 0.9° | 0.3° |
| C30 | C29 | C28 | H14 | 179.5° | 180.0° |
| C28 | C29 | C30 | C24 | 1.2° | 0.0° |
| C29 | C28 | C27 | H14 | 180.0° | 179.7° |
| C29 | C28 | C27 | C25 | 0.6° | 0.3° |
| C29 | C28 | C27 | H13 | 179.4° | 179.7° |
| C30 | C24 | C16 | C25 | 179.9° | 179.7° |
| C30 | C24 | C25 | C27 | 0.2° | 0.3° |
| C30 | C24 | C16 | N17 | 124.9° | 131.7° |
| C30 | C24 | C25 | F26 | 179.2° | 179.7° |
| C24 | C30 | C29 | H15 | 178.8° | 179.9° |
| C28 | C27 | C25 | C24 | 0.9° | 0.0° |
| C28 | C27 | C25 | H13 | 180.0° | 180.0° |
| C28 | C27 | C25 | F26 | 178.5° | 180.0° |
| C27 | C28 | C29 | H15 | 179.5° | 179.8° |
| O22 | C21 | C23 | N20 | 179.5° | 180.0° |
| O22 | C21 | C23 | C18 | 179.5° | 180.0° |
| O22 | C21 | N20 | C19 | 179.7° | 179.9° |
| C16 | C24 | C25 | C27 | 179.9° | 180.0° |
| C16 | C24 | C25 | F26 | 0.7° | 0.1° |
| C24 | C16 | N17 | C18 | 179.4° | 180.0° |
| C24 | C25 | C27 | F26 | 179.4° | 180.0° |
| C25 | C24 | C16 | N17 | 55.2° | 48.0° |
| C24 | C25 | C27 | H13 | 179.1° | 180.0° |
| C25 | C27 | C28 | H14 | 179.4° | 180.0° |
| C16 | N17 | C18 | C23 | 0.0° | 0.5° |
| C16 | N17 | C18 | C19 | 180.0° | 179.8° |
| F26 | C25 | C27 | H13 | 1.5° | 0.0° |
| C21 | C23 | C18 | N17 | 179.9° | 179.5° |
| C21 | C23 | C18 | C19 | 0.1° | 0.0° |
| C23 | C21 | N20 | C19 | 0.2° | 0.0° |
| C18 | C23 | C21 | N20 | 0.1° | 0.0° |
| C23 | C18 | N17 | C19 | 180.0° | 179.3° |
| C23 | C18 | C19 | N20 | 0.3° | 0.0° |
| C23 | C18 | C19 | H12 | 179.7° | 179.9° |
| C21 | N20 | C19 | C18 | 0.3° | 0.0° |
| C21 | N20 | C19 | H12 | 179.7° | 179.9° |
| N17 | C18 | C19 | N20 | 179.7° | 179.3° |
| N17 | C18 | C19 | H12 | 0.3° | 0.6° |
| C18 | C19 | N20 | H12 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 60.7° | 180.0° |
| H1 | C1 | C2 | H5 | 60.6° | 60.1° |
| H2 | C1 | C2 | H4 | 179.3° | 60.0° |
| H2 | C1 | C2 | H5 | 59.3° | 59.9° |
| H3 | C1 | C2 | H4 | 59.3° | 60.1° |
| H3 | C1 | C2 | H5 | 179.3° | 180.0° |
| H4 | C2 | N3 | H17 | 74.7° | 120.0° |
| H5 | C2 | N3 | H17 | 163.9° | 120.1° |
| H8 | C8 | C9 | H16 | 1.3° | 0.0° |
| H9 | C11 | C12 | H10 | 1.5° | 0.2° |
| H13 | C27 | C28 | H14 | 0.6° | 0.0° |
| H14 | C28 | C29 | H15 | 0.5° | 0.1° |
