CVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C16 | sing | 1.47Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C18 | sing | 1.36Å | 1.40Å | |
| C18 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | O4 | sing | 1.36Å | 1.39Å | |
| O4 | C24 | sing | 1.43Å | 1.44Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | HA | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.2° | 109.5° |
| O1 | C1 | C15 | 109.8° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | HA | 111.8° | 109.4° |
| C2 | C1 | C15 | 106.9° | 109.5° |
| C1 | C2 | O2 | 106.4° | 109.5° |
| C2 | C1 | HA | 110.6° | 109.5° |
| C1 | C2 | H21C | 110.2° | 109.4° |
| C1 | C2 | H22C | 110.3° | 109.5° |
| C1 | C15 | N2 | 108.0° | 109.5° |
| C15 | C1 | HA | 110.3° | 109.5° |
| C1 | C15 | H151 | 109.8° | 109.5° |
| C1 | C15 | H152 | 109.8° | 109.5° |
| C2 | O2 | C3 | 118.4° | 117.0° |
| O2 | C2 | H21C | 110.2° | 109.5° |
| O2 | C2 | H22C | 110.2° | 109.5° |
| O2 | C3 | C14 | 119.2° | 120.1° |
| O2 | C3 | C4 | 120.7° | 120.2° |
| C14 | C3 | C4 | 120.0° | 119.7° |
| C3 | C14 | C13 | 118.7° | 120.1° |
| C3 | C14 | H14 | 120.7° | 119.9° |
| C3 | C4 | C6 | 120.1° | 120.0° |
| C3 | C4 | C5 | 131.4° | 133.4° |
| C14 | C13 | C12 | 120.6° | 120.7° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C14 | C13 | H13 | 119.7° | 119.7° |
| C13 | C12 | C6 | 120.7° | 120.1° |
| C12 | C13 | H13 | 119.7° | 119.7° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C6 | C4 | 119.8° | 119.3° |
| C12 | C6 | N1 | 133.4° | 132.3° |
| C6 | C12 | H12 | 119.7° | 120.0° |
| C4 | C6 | N1 | 106.8° | 108.4° |
| C6 | C4 | C5 | 108.2° | 106.5° |
| C6 | N1 | C7 | 111.0° | 110.2° |
| C6 | N1 | HN1 | 124.5° | 124.9° |
| C4 | C5 | C8 | 131.3° | 133.5° |
| C4 | C5 | C7 | 108.5° | 106.5° |
| C8 | C5 | C7 | 120.1° | 120.1° |
| C5 | C8 | C11 | 120.1° | 119.8° |
| C5 | C8 | H8 | 119.9° | 120.1° |
| C5 | C7 | C9 | 119.9° | 119.3° |
| C5 | C7 | N1 | 105.4° | 108.4° |
| C8 | C11 | C10 | 120.2° | 120.2° |
| C11 | C8 | H8 | 120.0° | 120.1° |
| C8 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | C9 | 118.5° | 120.6° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | H10 | 120.7° | 119.7° |
| C10 | C9 | C7 | 121.2° | 120.0° |
| C9 | C10 | H10 | 120.8° | 119.7° |
| C10 | C9 | H91 | 119.4° | 120.0° |
| C9 | C7 | N1 | 134.7° | 132.3° |
| C7 | C9 | H91 | 119.4° | 120.0° |
| C7 | N1 | HN1 | 124.5° | 124.9° |
| C15 | N2 | C16 | 109.1° | 111.0° |
| N2 | C15 | H151 | 109.8° | 109.5° |
| N2 | C15 | H152 | 109.8° | 109.5° |
| C15 | N2 | H2 | 109.6° | 111.0° |
| N2 | C16 | C17 | 107.1° | 109.5° |
| C16 | N2 | H2 | 109.6° | 111.0° |
| N2 | C16 | H161 | 110.1° | 109.5° |
| N2 | C16 | H162 | 110.0° | 109.5° |
| C16 | C17 | O3 | 106.8° | 109.5° |
| C17 | C16 | H161 | 110.0° | 109.5° |
| C17 | C16 | H162 | 110.1° | 109.5° |
| C16 | C17 | H171 | 110.2° | 109.5° |
| C16 | C17 | H172 | 110.1° | 109.5° |
| C17 | O3 | C18 | 122.2° | 117.0° |
| O3 | C17 | H171 | 110.1° | 109.5° |
| O3 | C17 | H172 | 110.1° | 109.4° |
| O3 | C18 | C23 | 121.5° | 120.1° |
| O3 | C18 | C19 | 120.5° | 120.1° |
| C23 | C18 | C19 | 118.0° | 119.8° |
| C18 | C23 | C22 | 121.4° | 120.1° |
| C18 | C23 | H23 | 119.3° | 119.9° |
| C18 | C19 | C20 | 121.1° | 119.8° |
| C18 | C19 | O4 | 118.9° | 120.1° |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C22 | C23 | H23 | 119.3° | 120.0° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C21 | C20 | 118.4° | 120.1° |
| C21 | C22 | H22 | 119.7° | 119.9° |
| C22 | C21 | H21 | 120.8° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C20 | C21 | H21 | 120.8° | 119.9° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C20 | C19 | O4 | 120.0° | 120.1° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C19 | O4 | C24 | 118.9° | 117.0° |
| O4 | C24 | H241 | 109.5° | 109.5° |
| O4 | C24 | H242 | 109.5° | 109.5° |
| O4 | C24 | H243 | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C15 | 117.7° | 120.0° |
| O1 | C1 | C2 | HA | 122.2° | 119.9° |
| O1 | C1 | C15 | HA | 123.7° | 119.9° |
| O1 | C1 | C2 | O2 | 171.4° | 65.0° |
| O1 | C1 | C15 | N2 | 29.6° | 60.0° |
| O1 | C1 | C2 | H21C | 51.9° | 175.0° |
| O1 | C1 | C2 | H22C | 69.1° | 55.1° |
| O1 | C1 | C15 | H151 | 90.2° | 60.0° |
| O1 | C1 | C15 | H152 | 149.4° | 180.0° |
| C2 | C1 | C15 | HA | 120.3° | 120.1° |
| C1 | C2 | O2 | H21C | 119.5° | 120.0° |
| C1 | C2 | O2 | H22C | 119.5° | 120.1° |
| C1 | C2 | O2 | C3 | 177.2° | 180.0° |
| C2 | C1 | C15 | N2 | 145.6° | 180.0° |
| C2 | C1 | O1 | H1 | 180.0° | 60.0° |
| C1 | C2 | H21C | H22C | 121.5° | 120.0° |
| C2 | C1 | C15 | H151 | 25.8° | 60.0° |
| C2 | C1 | C15 | H152 | 94.6° | 60.0° |
| C15 | C1 | C2 | O2 | 53.7° | 175.0° |
| C1 | C15 | N2 | H151 | 119.8° | 120.0° |
| C1 | C15 | N2 | H152 | 119.7° | 120.0° |
| C1 | C15 | N2 | C16 | 167.9° | 180.0° |
| C15 | C1 | O1 | H1 | 64.2° | 60.0° |
| C15 | C1 | C2 | H21C | 65.8° | 55.0° |
| C15 | C1 | C2 | H22C | 173.2° | 65.0° |
| C1 | C15 | H151 | H152 | 120.6° | 120.0° |
| C1 | C15 | N2 | H2 | 47.9° | 56.0° |
| C2 | O2 | C3 | C14 | 5.3° | 0.0° |
| C2 | O2 | C3 | C4 | 180.0° | 179.7° |
| O2 | C2 | C1 | HA | 66.4° | 54.9° |
| O2 | C2 | H21C | H22C | 121.4° | 120.0° |
| O2 | C3 | C14 | C4 | 174.8° | 179.7° |
| O2 | C3 | C14 | C13 | 178.7° | 180.0° |
| O2 | C3 | C4 | C6 | 179.7° | 179.7° |
| O2 | C3 | C4 | C5 | 8.0° | 0.0° |
| C3 | O2 | C2 | H21C | 57.7° | 60.0° |
| C3 | O2 | C2 | H22C | 63.3° | 59.9° |
| O2 | C3 | C14 | H14 | 1.3° | 0.0° |
| C3 | C14 | C13 | H14 | 180.0° | 180.0° |
| C3 | C14 | C13 | C12 | 1.4° | 0.0° |
| C14 | C3 | C4 | C6 | 5.1° | 0.6° |
| C14 | C3 | C4 | C5 | 177.3° | 179.7° |
| C3 | C14 | C13 | H13 | 178.6° | 180.0° |
| C4 | C3 | C14 | C13 | 3.9° | 0.3° |
| C3 | C4 | C6 | C12 | 3.6° | 0.6° |
| C3 | C4 | C6 | C5 | 173.9° | 179.8° |
| C3 | C4 | C6 | N1 | 175.3° | 179.6° |
| C3 | C4 | C5 | C8 | 7.6° | 0.1° |
| C3 | C4 | C5 | C7 | 175.9° | 180.0° |
| C4 | C3 | C14 | H14 | 176.1° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C6 | 0.0° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C12 | C6 | H12 | 180.0° | 179.9° |
| C13 | C12 | C6 | C4 | 1.1° | 0.3° |
| C13 | C12 | C6 | N1 | 177.5° | 180.0° |
| C12 | C13 | C14 | H14 | 178.6° | 180.0° |
| C12 | C6 | C4 | N1 | 179.0° | 179.8° |
| C12 | C6 | C4 | C5 | 177.5° | 179.6° |
| C12 | C6 | N1 | C7 | 179.4° | 179.2° |
| C6 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C6 | N1 | HN1 | 0.6° | 0.0° |
| C6 | C4 | C5 | C8 | 179.4° | 179.7° |
| C6 | C4 | C5 | C7 | 3.0° | 0.3° |
| C4 | C6 | N1 | C7 | 0.6° | 0.5° |
| C4 | C6 | C12 | H12 | 178.9° | 179.8° |
| C4 | C6 | N1 | HN1 | 179.4° | 179.8° |
| N1 | C6 | C4 | C5 | 1.5° | 0.1° |
| C6 | N1 | C7 | C5 | 2.4° | 0.7° |
| C6 | N1 | C7 | C9 | 179.7° | 180.0° |
| C6 | N1 | C7 | HN1 | 180.0° | 179.3° |
| N1 | C6 | C12 | H12 | 2.5° | 0.1° |
| C4 | C5 | C8 | C7 | 176.1° | 179.9° |
| C4 | C5 | C8 | C11 | 176.3° | 180.0° |
| C4 | C5 | C7 | C9 | 179.0° | 180.0° |
| C4 | C5 | C7 | N1 | 3.2° | 0.6° |
| C4 | C5 | C8 | H8 | 3.7° | 0.1° |
| C5 | C8 | C11 | H8 | 180.0° | 179.9° |
| C5 | C8 | C11 | C10 | 0.4° | 0.0° |
| C8 | C5 | C7 | C9 | 2.1° | 0.1° |
| C8 | C5 | C7 | N1 | 179.8° | 179.4° |
| C5 | C8 | C11 | H11 | 179.6° | 179.9° |
| C7 | C5 | C8 | C11 | 0.2° | 0.1° |
| C5 | C7 | C9 | C10 | 3.4° | 0.0° |
| C5 | C7 | C9 | N1 | 177.0° | 179.3° |
| C7 | C5 | C8 | H8 | 179.9° | 179.9° |
| C5 | C7 | C9 | H91 | 176.6° | 180.0° |
| C5 | C7 | N1 | HN1 | 177.6° | 179.9° |
| C8 | C11 | C10 | H11 | 180.0° | 180.0° |
| C8 | C11 | C10 | C9 | 0.9° | 0.0° |
| C8 | C11 | C10 | H10 | 179.2° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C7 | 2.8° | 0.0° |
| C10 | C11 | C8 | H8 | 179.6° | 179.9° |
| C11 | C10 | C9 | H91 | 177.2° | 180.0° |
| C10 | C9 | C7 | H91 | 180.0° | 180.0° |
| C10 | C9 | C7 | N1 | 179.6° | 179.3° |
| C9 | C10 | C11 | H11 | 179.1° | 180.0° |
| C7 | C9 | C10 | H10 | 177.2° | 180.0° |
| C9 | C7 | N1 | HN1 | 0.3° | 0.7° |
| N1 | C7 | C9 | H91 | 0.4° | 0.7° |
| C15 | N2 | C16 | H2 | 119.9° | 123.9° |
| C15 | N2 | C16 | C17 | 179.9° | 180.0° |
| N2 | C15 | C1 | HA | 94.1° | 60.0° |
| N2 | C15 | H151 | H152 | 120.7° | 120.0° |
| C15 | N2 | C16 | H161 | 60.5° | 60.0° |
| C15 | N2 | C16 | H162 | 60.3° | 60.0° |
| N2 | C16 | C17 | H161 | 119.6° | 120.0° |
| N2 | C16 | C17 | H162 | 119.6° | 120.0° |
| N2 | C16 | C17 | O3 | 79.7° | 65.0° |
| C16 | N2 | C15 | H151 | 72.3° | 60.0° |
| C16 | N2 | C15 | H152 | 48.1° | 60.0° |
| N2 | C16 | H161 | H162 | 121.1° | 120.0° |
| N2 | C16 | C17 | H171 | 39.9° | 175.0° |
| N2 | C16 | C17 | H172 | 160.7° | 55.0° |
| C16 | C17 | O3 | H171 | 119.6° | 120.1° |
| C16 | C17 | O3 | H172 | 119.6° | 120.0° |
| C16 | C17 | O3 | C18 | 167.9° | 180.0° |
| C17 | C16 | N2 | H2 | 60.0° | 56.1° |
| C17 | C16 | H161 | H162 | 121.1° | 120.0° |
| C16 | C17 | H171 | H172 | 121.3° | 120.0° |
| C17 | O3 | C18 | C23 | 64.6° | 0.1° |
| C17 | O3 | C18 | C19 | 115.7° | 179.7° |
| O3 | C17 | C16 | H161 | 160.7° | 55.0° |
| O3 | C17 | C16 | H162 | 39.9° | 175.0° |
| O3 | C17 | H171 | H172 | 121.2° | 119.9° |
| O3 | C18 | C23 | C19 | 179.7° | 179.7° |
| O3 | C18 | C23 | C22 | 179.1° | 180.0° |
| O3 | C18 | C19 | C20 | 178.9° | 179.8° |
| O3 | C18 | C19 | O4 | 0.4° | 0.0° |
| C18 | O3 | C17 | H171 | 48.3° | 59.9° |
| C18 | O3 | C17 | H172 | 72.6° | 60.0° |
| O3 | C18 | C23 | H23 | 0.9° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 1.4° | 0.0° |
| C23 | C18 | C19 | C20 | 0.8° | 0.6° |
| C23 | C18 | C19 | O4 | 179.3° | 179.7° |
| C18 | C23 | C22 | H22 | 178.6° | 180.0° |
| C19 | C18 | C23 | C22 | 1.2° | 0.3° |
| C18 | C19 | C20 | C21 | 2.7° | 0.5° |
| C18 | C19 | C20 | O4 | 178.5° | 179.7° |
| C18 | C19 | O4 | C24 | 152.6° | 180.0° |
| C19 | C18 | C23 | H23 | 178.8° | 179.7° |
| C18 | C19 | C20 | H20 | 177.3° | 179.7° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.5° | 0.1° |
| C23 | C22 | C21 | H21 | 179.5° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 2.4° | 0.2° |
| C21 | C22 | C23 | H23 | 178.6° | 180.0° |
| C22 | C21 | C20 | H20 | 177.6° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C21 | C20 | C19 | O4 | 178.9° | 179.7° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C20 | C19 | O4 | C24 | 28.8° | 0.2° |
| C19 | C20 | C21 | H21 | 177.6° | 179.7° |
| O4 | C19 | C20 | H20 | 1.2° | 0.0° |
| C19 | O4 | C24 | H241 | 180.0° | 60.0° |
| C19 | O4 | C24 | H242 | 60.0° | 60.1° |
| C19 | O4 | C24 | H243 | 60.0° | 180.0° |
| O4 | C24 | H241 | H242 | 120.0° | 120.0° |
| O4 | C24 | H241 | H243 | 120.0° | 120.0° |
| O4 | C24 | H242 | H243 | 120.0° | 120.0° |
| H1 | O1 | C1 | HA | 58.6° | 180.0° |
| HA | C1 | C2 | H21C | 174.1° | 65.1° |
| HA | C1 | C2 | H22C | 53.1° | 175.0° |
| HA | C1 | C15 | H151 | 146.1° | 180.0° |
| HA | C1 | C15 | H152 | 25.7° | 60.1° |
| H151 | C15 | N2 | H2 | 167.7° | 176.0° |
| H152 | C15 | N2 | H2 | 71.8° | 64.0° |
| H14 | C14 | C13 | H13 | 1.4° | 0.1° |
| H13 | C13 | C12 | H12 | 0.0° | 0.1° |
| H8 | C8 | C11 | H11 | 0.4° | 0.1° |
| H11 | C11 | C10 | H10 | 0.9° | 0.0° |
| H10 | C10 | C9 | H91 | 2.8° | 0.0° |
| H2 | N2 | C16 | H161 | 179.6° | 176.1° |
| H2 | N2 | C16 | H162 | 59.7° | 63.9° |
| H161 | C16 | C17 | H171 | 79.8° | 65.0° |
| H161 | C16 | C17 | H172 | 41.1° | 175.0° |
| H162 | C16 | C17 | H171 | 159.5° | 55.0° |
| H162 | C16 | C17 | H172 | 79.7° | 65.0° |
| H23 | C23 | C22 | H22 | 1.4° | 0.0° |
| H22 | C22 | C21 | H21 | 0.5° | 0.1° |
| H21 | C21 | C20 | H20 | 2.4° | 0.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
