BBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| O01 | C11 | doub | 1.22Å | 1.39Å | |
| C02 | C03 | doub | 1.41Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.47Å | 1.52Å | |
| C09 | C08 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | N01 | sing | 1.35Å | 1.41Å | |
| C03 | C08 | sing | 1.41Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| N01 | C13 | sing | 1.47Å | 1.45Å | |
| N01 | C12 | sing | 1.35Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | C12 | sing | 1.47Å | 1.52Å | |
| C07 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | O02 | doub | 1.22Å | 1.39Å | |
| N02 | C19 | sing | 1.47Å | 1.46Å | |
| N02 | C16 | sing | 1.47Å | 1.46Å | |
| N02 | C15 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | O03 | sing | 1.43Å | 1.40Å | |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| O03 | C18 | sing | 1.43Å | 1.39Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C01 | C02 | 120.5° | 121.6° |
| C01 | C10 | C09 | 119.1° | 120.2° |
| C01 | C10 | H1 | 120.4° | 119.9° |
| C10 | C01 | H8 | 119.8° | 119.2° |
| C01 | C02 | C03 | 120.0° | 120.1° |
| C02 | C01 | H8 | 119.7° | 119.2° |
| C01 | C02 | H9 | 120.0° | 120.0° |
| C10 | C09 | C11 | 119.0° | 122.3° |
| C10 | C09 | C08 | 121.0° | 119.0° |
| C09 | C10 | H1 | 120.4° | 119.9° |
| O01 | C11 | C09 | 119.8° | 119.8° |
| O01 | C11 | N01 | 119.9° | 119.8° |
| C02 | C03 | C08 | 119.4° | 118.9° |
| C02 | C03 | C04 | 121.9° | 122.2° |
| C03 | C02 | H9 | 120.0° | 119.9° |
| C11 | C09 | C08 | 120.0° | 118.7° |
| C09 | C11 | N01 | 120.3° | 120.4° |
| C09 | C08 | C03 | 119.9° | 120.2° |
| C09 | C08 | C07 | 119.8° | 119.5° |
| C11 | N01 | C13 | 120.5° | 118.8° |
| C11 | N01 | C12 | 119.2° | 122.4° |
| C08 | C03 | C04 | 118.6° | 118.9° |
| C03 | C08 | C07 | 120.3° | 120.3° |
| C03 | C04 | C05 | 119.4° | 120.0° |
| C03 | C04 | H10 | 120.3° | 120.0° |
| C08 | C07 | C12 | 120.1° | 118.7° |
| C08 | C07 | C06 | 121.4° | 119.0° |
| C13 | N01 | C12 | 120.3° | 118.8° |
| N01 | C13 | C14 | 115.9° | 109.5° |
| N01 | C13 | H2 | 107.9° | 109.4° |
| N01 | C13 | H3 | 107.8° | 109.5° |
| N01 | C12 | C07 | 120.5° | 120.4° |
| N01 | C12 | O02 | 120.2° | 119.8° |
| C13 | C14 | C15 | 110.2° | 109.4° |
| C14 | C13 | H2 | 107.8° | 109.5° |
| C14 | C13 | H3 | 107.8° | 109.5° |
| C13 | C14 | H13 | 109.3° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.4° |
| C04 | C05 | C06 | 121.6° | 121.6° |
| C05 | C04 | H10 | 120.3° | 120.0° |
| C04 | C05 | H11 | 119.2° | 119.2° |
| C12 | C07 | C06 | 118.5° | 122.3° |
| C07 | C12 | O02 | 119.3° | 119.8° |
| C07 | C06 | C05 | 118.7° | 120.1° |
| C07 | C06 | H12 | 120.7° | 120.0° |
| C19 | N02 | C16 | 112.6° | 110.8° |
| C19 | N02 | C15 | 109.9° | 111.0° |
| N02 | C19 | C18 | 111.1° | 109.3° |
| N02 | C19 | H19 | 109.1° | 109.5° |
| N02 | C19 | H20 | 109.1° | 109.5° |
| C16 | N02 | C15 | 108.7° | 111.0° |
| N02 | C16 | C17 | 114.9° | 109.3° |
| N02 | C16 | H15 | 108.1° | 109.5° |
| N02 | C16 | H16 | 108.1° | 109.6° |
| N02 | C15 | C14 | 113.4° | 109.5° |
| N02 | C15 | H4 | 108.5° | 109.5° |
| N02 | C15 | H5 | 108.5° | 109.5° |
| C19 | C18 | O03 | 110.3° | 109.3° |
| C19 | C18 | H17 | 109.3° | 109.5° |
| C19 | C18 | H18 | 109.3° | 109.5° |
| C18 | C19 | H19 | 109.1° | 109.5° |
| C18 | C19 | H20 | 109.1° | 109.5° |
| C14 | C15 | H4 | 108.5° | 109.4° |
| C14 | C15 | H5 | 108.5° | 109.4° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C16 | C17 | O03 | 116.4° | 109.3° |
| C16 | C17 | H6 | 107.7° | 109.5° |
| C16 | C17 | H7 | 107.7° | 109.5° |
| C17 | C16 | H15 | 108.1° | 109.5° |
| C17 | C16 | H16 | 108.1° | 109.5° |
| C17 | O03 | C18 | 115.1° | 113.7° |
| O03 | C17 | H6 | 107.7° | 109.5° |
| O03 | C17 | H7 | 107.7° | 109.5° |
| C06 | C05 | H11 | 119.2° | 119.2° |
| C05 | C06 | H12 | 120.6° | 119.9° |
| O03 | C18 | H17 | 109.2° | 109.5° |
| O03 | C18 | H18 | 109.3° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C01 | C02 | H8 | 180.0° | 180.0° |
| C01 | C10 | C09 | H1 | 180.0° | 179.6° |
| C10 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C10 | C09 | C11 | 179.8° | 179.8° |
| C01 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | C01 | C02 | H9 | 179.9° | 179.9° |
| C02 | C01 | C10 | C09 | 0.0° | 0.1° |
| C01 | C02 | C03 | H9 | 180.0° | 179.9° |
| C01 | C02 | C03 | C08 | 0.0° | 0.0° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | C10 | H1 | 180.0° | 179.7° |
| C10 | C09 | C11 | O01 | 0.0° | 0.1° |
| C10 | C09 | C11 | C08 | 179.7° | 179.8° |
| C10 | C09 | C11 | N01 | 179.6° | 180.0° |
| C10 | C09 | C08 | C03 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 180.0° | 179.9° |
| C09 | C10 | C01 | H8 | 180.0° | 179.9° |
| O01 | C11 | C09 | N01 | 179.6° | 179.9° |
| O01 | C11 | C09 | C08 | 179.7° | 179.7° |
| O01 | C11 | N01 | C13 | 1.5° | 0.0° |
| O01 | C11 | N01 | C12 | 179.8° | 180.0° |
| C02 | C03 | C08 | C09 | 0.1° | 0.0° |
| C02 | C03 | C08 | C04 | 180.0° | 180.0° |
| C02 | C03 | C08 | C07 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C03 | C02 | C01 | H8 | 179.9° | 180.0° |
| C02 | C03 | C04 | H10 | 0.1° | 0.0° |
| C11 | C09 | C08 | C03 | 179.9° | 179.8° |
| C11 | C09 | C08 | C07 | 0.2° | 0.2° |
| C09 | C11 | N01 | C13 | 178.8° | 179.9° |
| C09 | C11 | N01 | C12 | 0.6° | 0.1° |
| C11 | C09 | C10 | H1 | 0.2° | 0.1° |
| C08 | C09 | C11 | N01 | 0.1° | 0.2° |
| C09 | C08 | C03 | C07 | 179.9° | 180.0° |
| C09 | C08 | C03 | C04 | 179.9° | 180.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.0° |
| C09 | C08 | C07 | C06 | 179.9° | 180.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C11 | N01 | C13 | C12 | 178.2° | 179.9° |
| C11 | N01 | C13 | C14 | 86.5° | 90.0° |
| C11 | N01 | C12 | C07 | 0.7° | 0.4° |
| C11 | N01 | C12 | O02 | 179.6° | 180.0° |
| C11 | N01 | C13 | H2 | 152.5° | 30.0° |
| C11 | N01 | C13 | H3 | 34.4° | 150.0° |
| C08 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C08 | C07 | C12 | 180.0° | 180.0° |
| C03 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C03 | C02 | H9 | 180.0° | 180.0° |
| C08 | C03 | C04 | H10 | 180.0° | 180.0° |
| C04 | C03 | C08 | C07 | 0.0° | 0.0° |
| C03 | C04 | C05 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | H9 | 0.0° | 0.0° |
| C03 | C04 | C05 | H11 | 179.9° | 180.0° |
| C08 | C07 | C12 | N01 | 0.3° | 0.3° |
| C08 | C07 | C12 | C06 | 179.9° | 180.0° |
| C08 | C07 | C12 | O02 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H12 | 179.8° | 180.0° |
| N01 | C13 | C14 | H2 | 121.0° | 119.9° |
| N01 | C13 | C14 | H3 | 120.9° | 120.0° |
| C13 | N01 | C12 | C07 | 178.9° | 179.7° |
| C13 | N01 | C12 | O02 | 1.4° | 0.0° |
| N01 | C13 | C14 | C15 | 140.9° | 180.0° |
| N01 | C13 | H2 | H3 | 117.1° | 120.0° |
| N01 | C13 | C14 | H13 | 98.9° | 60.0° |
| N01 | C13 | C14 | H14 | 20.8° | 60.0° |
| C12 | N01 | C13 | C14 | 95.2° | 90.0° |
| N01 | C12 | C07 | O02 | 179.7° | 179.7° |
| N01 | C12 | C07 | C06 | 179.6° | 179.7° |
| C12 | N01 | C13 | H2 | 25.7° | 150.1° |
| C12 | N01 | C13 | H3 | 143.9° | 30.0° |
| C13 | C14 | C15 | N02 | 53.1° | 180.0° |
| C13 | C14 | C15 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | H14 | 120.1° | 119.9° |
| C14 | C13 | H2 | H3 | 117.1° | 120.0° |
| C13 | C14 | C15 | H4 | 67.5° | 60.0° |
| C13 | C14 | C15 | H5 | 173.6° | 60.0° |
| C13 | C14 | H13 | H14 | 119.7° | 120.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 179.9° |
| C04 | C05 | C06 | H12 | 179.8° | 180.0° |
| C12 | C07 | C06 | C05 | 179.9° | 180.0° |
| C12 | C07 | C06 | H12 | 0.1° | 0.0° |
| C06 | C07 | C12 | O02 | 0.1° | 0.0° |
| C07 | C06 | C05 | H12 | 180.0° | 180.0° |
| C07 | C06 | C05 | H11 | 179.8° | 180.0° |
| C19 | N02 | C16 | C15 | 122.0° | 123.8° |
| N02 | C19 | C18 | H19 | 120.2° | 120.0° |
| N02 | C19 | C18 | H20 | 120.3° | 120.0° |
| C19 | N02 | C15 | C14 | 111.3° | 170.0° |
| C19 | N02 | C16 | C17 | 17.9° | 58.5° |
| N02 | C19 | C18 | O03 | 67.3° | 56.8° |
| C19 | N02 | C15 | H4 | 9.3° | 70.0° |
| C19 | N02 | C15 | H5 | 128.2° | 50.0° |
| C19 | N02 | C16 | H15 | 138.6° | 61.3° |
| C19 | N02 | C16 | H16 | 102.9° | 178.6° |
| N02 | C19 | C18 | H17 | 52.8° | 176.8° |
| N02 | C19 | C18 | H18 | 172.5° | 63.1° |
| N02 | C19 | H19 | H20 | 119.3° | 120.1° |
| C16 | N02 | C19 | C18 | 32.8° | 58.6° |
| C16 | N02 | C15 | C14 | 125.1° | 66.3° |
| N02 | C16 | C17 | H15 | 120.8° | 119.9° |
| N02 | C16 | C17 | H16 | 120.8° | 120.1° |
| N02 | C16 | C17 | O03 | 43.0° | 56.8° |
| C16 | N02 | C15 | H4 | 114.3° | 53.7° |
| C16 | N02 | C15 | H5 | 4.5° | 173.7° |
| N02 | C16 | C17 | H6 | 78.1° | 63.2° |
| N02 | C16 | C17 | H7 | 164.0° | 176.8° |
| N02 | C16 | H15 | H16 | 117.6° | 120.2° |
| C16 | N02 | C19 | H19 | 153.0° | 178.6° |
| C16 | N02 | C19 | H20 | 87.5° | 61.4° |
| C15 | N02 | C19 | C18 | 88.6° | 177.6° |
| N02 | C15 | C14 | H4 | 120.6° | 120.0° |
| N02 | C15 | C14 | H5 | 120.5° | 120.0° |
| C15 | N02 | C16 | C17 | 139.9° | 177.6° |
| N02 | C15 | H4 | H5 | 118.2° | 120.1° |
| N02 | C15 | C14 | H13 | 67.1° | 60.0° |
| N02 | C15 | C14 | H14 | 173.2° | 60.1° |
| C15 | N02 | C16 | H15 | 99.4° | 62.5° |
| C15 | N02 | C16 | H16 | 19.1° | 57.6° |
| C15 | N02 | C19 | H19 | 31.7° | 57.6° |
| C15 | N02 | C19 | H20 | 151.2° | 62.4° |
| C19 | C18 | O03 | C17 | 42.7° | 58.7° |
| C19 | C18 | O03 | H17 | 120.1° | 119.9° |
| C19 | C18 | O03 | H18 | 120.1° | 120.0° |
| C19 | C18 | H17 | H18 | 119.6° | 120.1° |
| C18 | C19 | H19 | H20 | 119.2° | 120.1° |
| C15 | C14 | C13 | H2 | 20.0° | 60.1° |
| C15 | C14 | C13 | H3 | 98.1° | 60.0° |
| C14 | C15 | H4 | H5 | 118.2° | 119.9° |
| C15 | C14 | H13 | H14 | 119.7° | 120.0° |
| C16 | C17 | O03 | H6 | 121.0° | 119.9° |
| C16 | C17 | O03 | H7 | 121.0° | 120.0° |
| C16 | C17 | O03 | C18 | 9.6° | 58.6° |
| C16 | C17 | H6 | H7 | 116.8° | 120.1° |
| C17 | C16 | H15 | H16 | 117.6° | 120.1° |
| O03 | C17 | H6 | H7 | 116.9° | 120.1° |
| O03 | C17 | C16 | H15 | 163.7° | 63.1° |
| O03 | C17 | C16 | H16 | 77.8° | 176.9° |
| C17 | O03 | C18 | H17 | 77.4° | 178.6° |
| C17 | O03 | C18 | H18 | 162.8° | 61.3° |
| C06 | C05 | C04 | H10 | 179.9° | 179.9° |
| C18 | O03 | C17 | H6 | 111.4° | 61.3° |
| C18 | O03 | C17 | H7 | 130.6° | 178.6° |
| O03 | C18 | H17 | H18 | 119.6° | 120.1° |
| O03 | C18 | C19 | H19 | 172.4° | 176.8° |
| O03 | C18 | C19 | H20 | 52.9° | 63.1° |
| H1 | C10 | C01 | H8 | 0.0° | 0.3° |
| H2 | C13 | C14 | H13 | 140.1° | 59.9° |
| H2 | C13 | C14 | H14 | 100.1° | 180.0° |
| H3 | C13 | C14 | H13 | 22.0° | 180.0° |
| H3 | C13 | C14 | H14 | 141.8° | 60.0° |
| H4 | C15 | C14 | H13 | 172.4° | 179.9° |
| H4 | C15 | C14 | H14 | 52.6° | 60.0° |
| H5 | C15 | C14 | H13 | 53.5° | 60.0° |
| H5 | C15 | C14 | H14 | 66.3° | 179.9° |
| H6 | C17 | C16 | H15 | 42.7° | 177.0° |
| H6 | C17 | C16 | H16 | 161.1° | 56.9° |
| H7 | C17 | C16 | H15 | 75.3° | 56.9° |
| H7 | C17 | C16 | H16 | 43.2° | 63.1° |
| H8 | C01 | C02 | H9 | 0.1° | 0.1° |
| H10 | C04 | C05 | H11 | 0.1° | 0.0° |
| H11 | C05 | C06 | H12 | 0.2° | 0.0° |
| H17 | C18 | C19 | H19 | 67.5° | 63.3° |
| H17 | C18 | C19 | H20 | 173.0° | 56.8° |
| H18 | C18 | C19 | H19 | 52.3° | 56.8° |
| H18 | C18 | C19 | H20 | 67.2° | 176.9° |
