7IO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | O09 | sing | 1.34Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.53Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.42Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.35Å | 1.37Å | Aromatic |
| C22 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.33Å | 1.36Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.34Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.57Å | |
| C25 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.45Å | |
| C27 | N01 | sing | 1.47Å | 1.50Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| N29 | C28 | sing | 1.47Å | 1.42Å | |
| C30 | N29 | sing | 1.47Å | 1.42Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| N01 | C31 | sing | 1.47Å | 1.50Å | |
| C02 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C22 | sing | 1.48Å | 1.45Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.44Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| N29 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 120.2° | 120.1° |
| C03 | C02 | N01 | 121.0° | 120.0° |
| C03 | C02 | C26 | 119.8° | 120.0° |
| C02 | C03 | H6 | 119.9° | 120.0° |
| C03 | C04 | C05 | 119.7° | 120.0° |
| C04 | C03 | H6 | 119.9° | 120.0° |
| C03 | C04 | H7 | 120.2° | 119.9° |
| C04 | C05 | C06 | 121.3° | 120.0° |
| C04 | C05 | C25 | 120.0° | 119.9° |
| C05 | C04 | H7 | 120.2° | 120.1° |
| C06 | C07 | C08 | 117.1° | 118.3° |
| C07 | C06 | C05 | 119.4° | 120.3° |
| C07 | C06 | C24 | 119.8° | 119.4° |
| C06 | C07 | H8 | 121.4° | 120.9° |
| C07 | C08 | O09 | 131.2° | 133.3° |
| C07 | C08 | C22 | 120.1° | 118.8° |
| C08 | C07 | H8 | 121.5° | 120.8° |
| O09 | C10 | C11 | 107.7° | 109.9° |
| C10 | O09 | C08 | 110.6° | 111.1° |
| O09 | C10 | H4 | 126.1° | 125.1° |
| C10 | C11 | C12 | 125.1° | 127.1° |
| C10 | C11 | C22 | 107.6° | 105.9° |
| C11 | C10 | H4 | 126.2° | 125.0° |
| C11 | C12 | C13 | 120.1° | 121.1° |
| C12 | C11 | C22 | 127.3° | 127.0° |
| C11 | C12 | C17 | 121.3° | 121.1° |
| C12 | C13 | C14 | 119.2° | 119.6° |
| C13 | C12 | C17 | 118.7° | 117.8° |
| C12 | C13 | H3 | 120.4° | 120.2° |
| C13 | C14 | N15 | 120.7° | 121.9° |
| C13 | C14 | H2 | 119.7° | 119.0° |
| C14 | C13 | H3 | 120.4° | 120.3° |
| C14 | N15 | C16 | 121.9° | 121.8° |
| N15 | C14 | H2 | 119.6° | 119.0° |
| N15 | C16 | C17 | 120.9° | 120.0° |
| N15 | C16 | C21 | 118.8° | 121.0° |
| C16 | C17 | C18 | 119.7° | 119.8° |
| C16 | C17 | C12 | 118.7° | 118.9° |
| C17 | C16 | C21 | 120.3° | 119.0° |
| C17 | C18 | C19 | 120.1° | 119.7° |
| C18 | C17 | C12 | 121.7° | 121.4° |
| C17 | C18 | H1 | 120.0° | 120.3° |
| C18 | C19 | C20 | 120.1° | 120.8° |
| C19 | C18 | H1 | 119.9° | 120.1° |
| C18 | C19 | H5 | 120.0° | 119.6° |
| C19 | C20 | C21 | 120.1° | 121.0° |
| C20 | C19 | H5 | 120.0° | 119.6° |
| C19 | C20 | H9 | 120.0° | 119.5° |
| C20 | C21 | C16 | 119.8° | 119.8° |
| C21 | C20 | H9 | 120.0° | 119.5° |
| C20 | C21 | H10 | 120.1° | 120.1° |
| O09 | C08 | C22 | 108.7° | 107.8° |
| C08 | C22 | N23 | 120.9° | 121.0° |
| C08 | C22 | C11 | 105.4° | 105.2° |
| C22 | N23 | C24 | 120.8° | 121.6° |
| N23 | C22 | C11 | 133.7° | 133.8° |
| N23 | C24 | C06 | 121.3° | 120.9° |
| N23 | C24 | H11 | 119.3° | 119.6° |
| C06 | C05 | C25 | 118.7° | 120.1° |
| C05 | C06 | C24 | 120.8° | 120.3° |
| C05 | C25 | C26 | 120.2° | 119.9° |
| C05 | C25 | H12 | 119.9° | 120.0° |
| C25 | C26 | C02 | 120.0° | 120.1° |
| C26 | C25 | H12 | 119.9° | 120.1° |
| C25 | C26 | H13 | 120.0° | 119.9° |
| C02 | N01 | C27 | 117.8° | 111.0° |
| C02 | N01 | C31 | 117.6° | 111.0° |
| N01 | C02 | C26 | 119.1° | 120.0° |
| N01 | C27 | C28 | 114.3° | 109.4° |
| C27 | N01 | C31 | 107.0° | 110.9° |
| N01 | C27 | H14 | 108.2° | 109.5° |
| N01 | C27 | H15 | 108.3° | 109.5° |
| C27 | C28 | N29 | 112.9° | 109.4° |
| C28 | C27 | H14 | 108.2° | 109.5° |
| C28 | C27 | H15 | 108.2° | 109.5° |
| C27 | C28 | H16 | 108.6° | 109.5° |
| C27 | C28 | H17 | 108.6° | 109.5° |
| C28 | N29 | C30 | 111.9° | 110.9° |
| N29 | C28 | H16 | 108.6° | 109.5° |
| N29 | C28 | H17 | 108.6° | 109.5° |
| C28 | N29 | H22 | 108.8° | 110.9° |
| N29 | C30 | C31 | 112.0° | 109.3° |
| N29 | C30 | H18 | 108.8° | 109.5° |
| N29 | C30 | H19 | 108.9° | 109.5° |
| C30 | N29 | H22 | 108.9° | 111.0° |
| C30 | C31 | N01 | 113.8° | 109.4° |
| C31 | C30 | H18 | 108.8° | 109.5° |
| C31 | C30 | H19 | 108.8° | 109.5° |
| C30 | C31 | H20 | 108.4° | 109.5° |
| C30 | C31 | H21 | 108.4° | 109.4° |
| N01 | C31 | H20 | 108.4° | 109.5° |
| N01 | C31 | H21 | 108.3° | 109.5° |
| C02 | C26 | H13 | 120.0° | 120.0° |
| C06 | C24 | H11 | 119.4° | 119.5° |
| C16 | C21 | H10 | 120.1° | 120.1° |
| H14 | C27 | H15 | 109.5° | 109.6° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.4° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C26 | C25 | 0.4° | 0.5° |
| C03 | C02 | N01 | C26 | 179.2° | 179.7° |
| C03 | C02 | N01 | C27 | 179.5° | 0.3° |
| C03 | C02 | N01 | C31 | 49.1° | 123.5° |
| C02 | C03 | C04 | H7 | 179.8° | 179.9° |
| C03 | C02 | C26 | H13 | 179.6° | 179.7° |
| C03 | C04 | C05 | H7 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.3° | 179.9° |
| C03 | C04 | C05 | C25 | 0.5° | 0.1° |
| C04 | C03 | C02 | N01 | 179.5° | 180.0° |
| C04 | C03 | C02 | C26 | 0.3° | 0.2° |
| C04 | C05 | C06 | C07 | 36.9° | 180.0° |
| C04 | C05 | C06 | C25 | 178.8° | 179.9° |
| C04 | C05 | C25 | C26 | 0.4° | 0.2° |
| C04 | C05 | C06 | C24 | 145.1° | 0.1° |
| C05 | C04 | C03 | H6 | 179.8° | 179.9° |
| C04 | C05 | C25 | H12 | 179.6° | 180.0° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | O09 | 179.5° | 179.8° |
| C06 | C07 | C08 | C22 | 0.4° | 0.1° |
| C07 | C06 | C24 | N23 | 1.2° | 0.1° |
| C07 | C06 | C05 | C24 | 178.0° | 179.9° |
| C07 | C06 | C05 | C25 | 141.8° | 0.1° |
| C07 | C06 | C24 | H11 | 178.8° | 180.0° |
| C07 | C08 | O09 | C10 | 180.0° | 179.9° |
| C07 | C08 | O09 | C22 | 179.9° | 179.9° |
| C07 | C08 | C22 | N23 | 0.2° | 0.0° |
| C08 | C07 | C06 | C05 | 179.1° | 180.0° |
| C08 | C07 | C06 | C24 | 1.0° | 0.1° |
| C07 | C08 | C22 | C11 | 180.0° | 180.0° |
| O09 | C10 | C11 | H4 | 180.0° | 179.9° |
| O09 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | O09 | C08 | C22 | 0.0° | 0.0° |
| O09 | C10 | C11 | C22 | 0.1° | 0.3° |
| C10 | C11 | C12 | C22 | 179.7° | 179.6° |
| C10 | C11 | C12 | C13 | 55.0° | 65.1° |
| C11 | C10 | O09 | C08 | 0.0° | 0.2° |
| C10 | C11 | C22 | C08 | 0.1° | 0.3° |
| C10 | C11 | C22 | N23 | 179.9° | 179.7° |
| C10 | C11 | C12 | C17 | 124.2° | 114.9° |
| C11 | C12 | C13 | C17 | 179.2° | 180.0° |
| C11 | C12 | C13 | C14 | 179.5° | 179.9° |
| C11 | C12 | C17 | C16 | 179.6° | 180.0° |
| C11 | C12 | C17 | C18 | 0.7° | 0.0° |
| C12 | C11 | C22 | C08 | 179.7° | 179.9° |
| C12 | C11 | C22 | N23 | 0.1° | 0.1° |
| C11 | C12 | C13 | H3 | 0.5° | 0.0° |
| C12 | C11 | C10 | H4 | 0.3° | 0.1° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | C18 | 179.8° | 180.0° |
| C13 | C12 | C11 | C22 | 125.3° | 115.3° |
| C12 | C13 | C14 | H2 | 179.8° | 179.9° |
| C13 | C14 | N15 | H2 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C17 | 0.4° | 0.1° |
| C14 | N15 | C16 | C17 | 0.0° | 0.0° |
| C14 | N15 | C16 | C21 | 179.9° | 180.0° |
| N15 | C14 | C13 | H3 | 179.8° | 180.0° |
| N15 | C16 | C17 | C21 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 180.0° | 179.9° |
| N15 | C16 | C21 | C20 | 180.0° | 179.5° |
| N15 | C16 | C17 | C12 | 0.2° | 0.0° |
| C16 | N15 | C14 | H2 | 180.0° | 180.0° |
| N15 | C16 | C21 | H10 | 0.1° | 0.1° |
| C16 | C17 | C18 | C12 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C16 | C17 | C18 | H1 | 180.0° | 180.0° |
| C17 | C16 | C21 | H10 | 179.9° | 180.0° |
| C17 | C18 | C19 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | C21 | 0.0° | 0.1° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.6° |
| C19 | C18 | C17 | C12 | 179.7° | 179.8° |
| C18 | C19 | C20 | H9 | 179.9° | 179.9° |
| C19 | C20 | C21 | H9 | 180.0° | 179.4° |
| C19 | C20 | C21 | C16 | 0.1° | 0.9° |
| C20 | C19 | C18 | H1 | 179.9° | 179.6° |
| C19 | C20 | C21 | H10 | 179.9° | 179.7° |
| C20 | C21 | C16 | H10 | 180.0° | 179.4° |
| C21 | C20 | C19 | H5 | 179.8° | 179.5° |
| O09 | C08 | C22 | N23 | 179.9° | 179.8° |
| O09 | C08 | C22 | C11 | 0.1° | 0.2° |
| C08 | O09 | C10 | H4 | 180.0° | 179.9° |
| O09 | C08 | C07 | H8 | 0.5° | 0.1° |
| C08 | C22 | N23 | C11 | 179.8° | 180.0° |
| C08 | C22 | N23 | C24 | 0.1° | 0.0° |
| C22 | C08 | C07 | H8 | 179.6° | 180.0° |
| C22 | N23 | C24 | C06 | 0.6° | 0.1° |
| C22 | N23 | C24 | H11 | 179.4° | 180.0° |
| N23 | C24 | C06 | C05 | 179.2° | 180.0° |
| N23 | C24 | C06 | H11 | 180.0° | 179.9° |
| C24 | N23 | C22 | C11 | 179.9° | 180.0° |
| C06 | C05 | C25 | C26 | 179.2° | 179.7° |
| C06 | C05 | C04 | H7 | 0.7° | 0.2° |
| C05 | C06 | C07 | H8 | 0.9° | 0.1° |
| C05 | C06 | C24 | H11 | 0.8° | 0.1° |
| C06 | C05 | C25 | H12 | 0.8° | 0.1° |
| C05 | C25 | C26 | H12 | 180.0° | 179.8° |
| C05 | C25 | C26 | C02 | 0.0° | 0.5° |
| C25 | C05 | C06 | C24 | 36.2° | 180.0° |
| C25 | C05 | C04 | H7 | 179.5° | 180.0° |
| C05 | C25 | C26 | H13 | 180.0° | 179.7° |
| C25 | C26 | C02 | N01 | 179.6° | 179.8° |
| C25 | C26 | C02 | H13 | 180.0° | 179.8° |
| C02 | N01 | C27 | C31 | 135.1° | 123.9° |
| C02 | N01 | C27 | C28 | 175.5° | 176.8° |
| C02 | N01 | C31 | C30 | 173.5° | 176.8° |
| N01 | C02 | C03 | H6 | 0.6° | 0.1° |
| N01 | C02 | C26 | H13 | 0.4° | 0.0° |
| C02 | N01 | C27 | H14 | 63.8° | 56.9° |
| C02 | N01 | C27 | H15 | 54.8° | 63.2° |
| C02 | N01 | C31 | H20 | 65.9° | 63.2° |
| C02 | N01 | C31 | H21 | 52.9° | 56.8° |
| N01 | C27 | C28 | H14 | 120.7° | 120.0° |
| N01 | C27 | C28 | H15 | 120.7° | 120.0° |
| N01 | C27 | C28 | N29 | 52.7° | 58.4° |
| C27 | N01 | C31 | C30 | 51.3° | 59.4° |
| C27 | N01 | C02 | C26 | 0.3° | 180.0° |
| N01 | C27 | H14 | H15 | 117.8° | 120.1° |
| N01 | C27 | C28 | H16 | 173.2° | 178.4° |
| N01 | C27 | C28 | H17 | 67.8° | 61.6° |
| C27 | N01 | C31 | H20 | 69.4° | 60.7° |
| C27 | N01 | C31 | H21 | 171.9° | 179.3° |
| C27 | C28 | N29 | H16 | 120.5° | 120.0° |
| C27 | C28 | N29 | H17 | 120.5° | 120.0° |
| C27 | C28 | N29 | C30 | 54.0° | 59.3° |
| C28 | C27 | N01 | C31 | 49.4° | 59.3° |
| C28 | C27 | H14 | H15 | 117.7° | 120.0° |
| C27 | C28 | H16 | H17 | 118.4° | 120.1° |
| C27 | C28 | N29 | H22 | 66.4° | 64.6° |
| C28 | N29 | C30 | H22 | 120.4° | 123.8° |
| C28 | N29 | C30 | C31 | 55.6° | 59.3° |
| N29 | C28 | C27 | H14 | 68.0° | 178.3° |
| N29 | C28 | C27 | H15 | 173.4° | 61.6° |
| N29 | C28 | H16 | H17 | 118.5° | 120.0° |
| C28 | N29 | C30 | H18 | 176.0° | 60.7° |
| C28 | N29 | C30 | H19 | 64.8° | 179.3° |
| N29 | C30 | C31 | H18 | 120.4° | 120.0° |
| N29 | C30 | C31 | H19 | 120.4° | 119.9° |
| N29 | C30 | C31 | N01 | 56.3° | 58.5° |
| C30 | N29 | C28 | H16 | 174.5° | 179.3° |
| C30 | N29 | C28 | H17 | 66.5° | 60.6° |
| N29 | C30 | H18 | H19 | 118.9° | 120.0° |
| N29 | C30 | C31 | H20 | 64.4° | 61.6° |
| N29 | C30 | C31 | H21 | 176.9° | 178.4° |
| C30 | C31 | N01 | H20 | 120.6° | 120.1° |
| C30 | C31 | N01 | H21 | 120.7° | 119.9° |
| C31 | C30 | H18 | H19 | 118.8° | 120.1° |
| C30 | C31 | H20 | H21 | 118.0° | 120.0° |
| C31 | C30 | N29 | H22 | 64.8° | 64.5° |
| C31 | N01 | C02 | C26 | 130.1° | 56.2° |
| C31 | N01 | C27 | H14 | 71.3° | 179.2° |
| C31 | N01 | C27 | H15 | 170.1° | 60.6° |
| N01 | C31 | C30 | H18 | 176.7° | 61.5° |
| N01 | C31 | C30 | H19 | 64.1° | 178.4° |
| N01 | C31 | H20 | H21 | 118.0° | 120.1° |
| C26 | C02 | C03 | H6 | 179.8° | 179.8° |
| C02 | C26 | C25 | H12 | 180.0° | 179.7° |
| C24 | C06 | C07 | H8 | 179.0° | 180.0° |
| C22 | C11 | C12 | C17 | 55.6° | 64.7° |
| C22 | C11 | C10 | H4 | 180.0° | 179.8° |
| C12 | C17 | C16 | C21 | 179.7° | 180.0° |
| C12 | C17 | C18 | H1 | 0.3° | 0.1° |
| C17 | C12 | C13 | H3 | 179.6° | 180.0° |
| C16 | C21 | C20 | H9 | 179.9° | 179.7° |
| H1 | C18 | C19 | H5 | 0.1° | 0.3° |
| H2 | C14 | C13 | H3 | 0.2° | 0.1° |
| H5 | C19 | C20 | H9 | 0.1° | 0.0° |
| H6 | C03 | C04 | H7 | 0.2° | 0.0° |
| H9 | C20 | C21 | H10 | 0.1° | 0.3° |
| H12 | C25 | C26 | H13 | 0.1° | 0.1° |
| H14 | C27 | C28 | H16 | 52.5° | 61.7° |
| H14 | C27 | C28 | H17 | 171.5° | 58.4° |
| H15 | C27 | C28 | H16 | 66.1° | 58.4° |
| H15 | C27 | C28 | H17 | 52.9° | 178.5° |
| H16 | C28 | N29 | H22 | 54.1° | 55.4° |
| H17 | C28 | N29 | H22 | 173.1° | 175.5° |
| H18 | C30 | C31 | H20 | 56.0° | 178.4° |
| H18 | C30 | C31 | H21 | 62.7° | 58.4° |
| H18 | C30 | N29 | H22 | 55.6° | 175.5° |
| H19 | C30 | C31 | H20 | 175.2° | 58.3° |
| H19 | C30 | C31 | H21 | 56.5° | 61.6° |
| H19 | C30 | N29 | H22 | 174.8° | 55.4° |
