B0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C08 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.35Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C08 | C01 | sing | 1.48Å | 1.53Å | |
| C02 | C01 | doub | 1.36Å | 1.38Å | |
| C02 | N03 | sing | 1.35Å | 1.31Å | |
| C01 | C06 | sing | 1.41Å | 1.35Å | |
| N03 | C04 | sing | 1.35Å | 1.32Å | |
| C06 | O07 | sing | 1.35Å | 1.34Å | |
| C06 | C05 | doub | 1.41Å | 1.39Å | |
| C04 | C05 | sing | 1.42Å | 1.40Å | |
| C04 | O09 | doub | 1.22Å | 1.16Å | |
| C05 | C15 | sing | 1.42Å | 1.54Å | |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C15 | O16 | doub | 1.21Å | 1.16Å | |
| C17 | C21 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C22 | C20 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | doub | 1.33Å | 1.30Å | |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | sing | 1.47Å | 1.51Å | |
| C24 | C25 | doub | 1.33Å | 1.28Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| O07 | H25 | sing | 0.97Å | 0.95Å | |
| N03 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 121.5° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.3° |
| C12 | C11 | H2 | 119.2° | 119.9° |
| C11 | C12 | H4 | 119.5° | 119.9° |
| C11 | C10 | C08 | 118.4° | 119.9° |
| C10 | C11 | H2 | 119.3° | 119.9° |
| C11 | C10 | H3 | 120.8° | 120.1° |
| C12 | C13 | C14 | 117.0° | 120.1° |
| C13 | C12 | H4 | 119.6° | 119.9° |
| C12 | C13 | H5 | 121.5° | 119.9° |
| C10 | C08 | C14 | 119.5° | 119.8° |
| C10 | C08 | C01 | 120.9° | 120.1° |
| C08 | C10 | H3 | 120.8° | 120.1° |
| C13 | C14 | C08 | 122.7° | 119.8° |
| C13 | C14 | H1 | 118.6° | 120.1° |
| C14 | C13 | H5 | 121.5° | 119.9° |
| C14 | C08 | C01 | 119.5° | 120.1° |
| C08 | C14 | H1 | 118.7° | 120.1° |
| C08 | C01 | C02 | 116.9° | 120.1° |
| C08 | C01 | C06 | 123.2° | 120.1° |
| C01 | C02 | N03 | 120.1° | 121.3° |
| C02 | C01 | C06 | 119.8° | 119.8° |
| C01 | C02 | H7 | 120.0° | 119.4° |
| C02 | N03 | C04 | 123.0° | 121.5° |
| N03 | C02 | H7 | 120.0° | 119.4° |
| C02 | N03 | H26 | 118.5° | 119.3° |
| C01 | C06 | O07 | 117.7° | 120.7° |
| C01 | C06 | C05 | 118.9° | 118.6° |
| N03 | C04 | C05 | 118.7° | 120.1° |
| N03 | C04 | O09 | 119.5° | 120.0° |
| C04 | N03 | H26 | 118.5° | 119.2° |
| O07 | C06 | C05 | 123.5° | 120.7° |
| C06 | O07 | H25 | 109.5° | 114.0° |
| C06 | C05 | C04 | 119.5° | 118.8° |
| C06 | C05 | C15 | 125.9° | 120.6° |
| C05 | C04 | O09 | 121.9° | 119.9° |
| C04 | C05 | C15 | 114.6° | 120.6° |
| C05 | C15 | C17 | 119.1° | 120.0° |
| C05 | C15 | O16 | 124.9° | 120.0° |
| C17 | C15 | O16 | 116.1° | 120.0° |
| C15 | C17 | C21 | 103.8° | 109.5° |
| C15 | C17 | C18 | 112.4° | 109.4° |
| C15 | C17 | H6 | 111.9° | 109.5° |
| C21 | C17 | C18 | 104.8° | 109.4° |
| C21 | C17 | H6 | 111.9° | 109.5° |
| C17 | C21 | H15 | 109.5° | 109.5° |
| C17 | C21 | H16 | 109.5° | 109.4° |
| C17 | C21 | H17 | 109.5° | 109.5° |
| C17 | C18 | C19 | 108.5° | 109.4° |
| C18 | C17 | H6 | 111.7° | 109.5° |
| C17 | C18 | H9 | 109.7° | 109.5° |
| C17 | C18 | H10 | 109.7° | 109.5° |
| C20 | C22 | C23 | 123.3° | 120.0° |
| C22 | C20 | C19 | 107.8° | 109.4° |
| C22 | C20 | H13 | 109.9° | 109.5° |
| C22 | C20 | H14 | 109.9° | 109.4° |
| C20 | C22 | H18 | 118.3° | 120.0° |
| C22 | C23 | C24 | 115.1° | 120.0° |
| C23 | C22 | H18 | 118.3° | 120.0° |
| C22 | C23 | H19 | 122.4° | 120.0° |
| C26 | C25 | C24 | 115.9° | 120.0° |
| C26 | C25 | H21 | 122.0° | 120.0° |
| C25 | C26 | H22 | 109.5° | 109.5° |
| C25 | C26 | H23 | 109.5° | 109.5° |
| C25 | C26 | H24 | 109.5° | 109.4° |
| C23 | C24 | C25 | 122.0° | 120.0° |
| C24 | C23 | H19 | 122.4° | 120.0° |
| C23 | C24 | H20 | 119.0° | 120.0° |
| C25 | C24 | H20 | 119.0° | 120.0° |
| C24 | C25 | H21 | 122.1° | 120.0° |
| C20 | C19 | C18 | 106.3° | 109.4° |
| C20 | C19 | H11 | 110.2° | 109.5° |
| C20 | C19 | H12 | 110.3° | 109.5° |
| C19 | C20 | H13 | 109.9° | 109.5° |
| C19 | C20 | H14 | 109.9° | 109.5° |
| C19 | C18 | H9 | 109.7° | 109.5° |
| C19 | C18 | H10 | 109.7° | 109.5° |
| C18 | C19 | H11 | 110.3° | 109.4° |
| C18 | C19 | H12 | 110.2° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H22 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C11 | C12 | C13 | H4 | 180.0° | 179.8° |
| C12 | C11 | C10 | C08 | 1.3° | 0.3° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C10 | H3 | 178.7° | 180.0° |
| C11 | C12 | C13 | H5 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C11 | C10 | C08 | H3 | 180.0° | 179.7° |
| C11 | C10 | C08 | C14 | 3.4° | 0.0° |
| C11 | C10 | C08 | C01 | 178.5° | 180.0° |
| C10 | C11 | C12 | H4 | 179.2° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C08 | 1.5° | 0.3° |
| C12 | C13 | C14 | H1 | 178.5° | 180.0° |
| C13 | C12 | C11 | H2 | 179.2° | 180.0° |
| C10 | C08 | C14 | C13 | 3.6° | 0.3° |
| C10 | C08 | C14 | C01 | 175.2° | 180.0° |
| C10 | C08 | C01 | C02 | 44.9° | 65.3° |
| C10 | C08 | C01 | C06 | 138.3° | 114.9° |
| C10 | C08 | C14 | H1 | 176.4° | 180.0° |
| C08 | C10 | C11 | H2 | 178.7° | 180.0° |
| C13 | C14 | C08 | H1 | 180.0° | 179.6° |
| C13 | C14 | C08 | C01 | 178.8° | 179.7° |
| C14 | C13 | C12 | H4 | 179.3° | 179.7° |
| C14 | C08 | C01 | C02 | 130.2° | 114.8° |
| C14 | C08 | C01 | C06 | 46.6° | 65.0° |
| C14 | C08 | C10 | H3 | 176.6° | 179.7° |
| C08 | C14 | C13 | H5 | 178.5° | 179.7° |
| C08 | C01 | C02 | C06 | 176.8° | 179.8° |
| C08 | C01 | C02 | N03 | 178.5° | 179.7° |
| C08 | C01 | C06 | O07 | 2.5° | 0.2° |
| C08 | C01 | C06 | C05 | 177.7° | 179.7° |
| C01 | C08 | C14 | H1 | 1.3° | 0.1° |
| C01 | C08 | C10 | H3 | 1.5° | 0.3° |
| C08 | C01 | C02 | H7 | 1.5° | 0.3° |
| C01 | C02 | N03 | H7 | 180.0° | 180.0° |
| C01 | C02 | N03 | C04 | 2.8° | 0.1° |
| C02 | C01 | C06 | O07 | 179.1° | 179.9° |
| C02 | C01 | C06 | C05 | 1.1° | 0.1° |
| C01 | C02 | N03 | H26 | 177.1° | 179.9° |
| N03 | C02 | C01 | C06 | 1.7° | 0.1° |
| C02 | N03 | C04 | H26 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 3.3° | 0.1° |
| C02 | N03 | C04 | O09 | 178.2° | 180.0° |
| C01 | C06 | O07 | C05 | 179.7° | 179.9° |
| C01 | C06 | C05 | C04 | 1.6° | 0.1° |
| C01 | C06 | C05 | C15 | 179.7° | 180.0° |
| C06 | C01 | C02 | H7 | 178.3° | 179.9° |
| C01 | C06 | O07 | H25 | 180.0° | 0.0° |
| N03 | C04 | C05 | C06 | 2.6° | 0.1° |
| N03 | C04 | C05 | O09 | 178.5° | 179.9° |
| N03 | C04 | C05 | C15 | 178.5° | 180.0° |
| C04 | N03 | C02 | H7 | 177.2° | 179.9° |
| O07 | C06 | C05 | C04 | 178.7° | 180.0° |
| O07 | C06 | C05 | C15 | 0.1° | 0.1° |
| C06 | C05 | C04 | C15 | 178.9° | 179.9° |
| C06 | C05 | C04 | O09 | 178.9° | 179.9° |
| C06 | C05 | C15 | C17 | 7.9° | 173.9° |
| C06 | C05 | C15 | O16 | 172.8° | 6.1° |
| C05 | C06 | O07 | H25 | 0.2° | 179.9° |
| C04 | C05 | C15 | C17 | 171.0° | 6.0° |
| C04 | C05 | C15 | O16 | 8.4° | 174.0° |
| C05 | C04 | N03 | H26 | 176.7° | 180.0° |
| O09 | C04 | C05 | C15 | 0.0° | 0.0° |
| O09 | C04 | N03 | H26 | 1.8° | 0.1° |
| C05 | C15 | C17 | O16 | 179.4° | 180.0° |
| C05 | C15 | C17 | C21 | 78.7° | 83.3° |
| C05 | C15 | C17 | C18 | 168.6° | 156.8° |
| C05 | C15 | C17 | H6 | 42.0° | 36.7° |
| C15 | C17 | C21 | C18 | 118.1° | 119.9° |
| C15 | C17 | C21 | H6 | 120.7° | 120.1° |
| C15 | C17 | C18 | H6 | 126.7° | 120.0° |
| C15 | C17 | C18 | C19 | 76.8° | 175.0° |
| C15 | C17 | C18 | H9 | 163.4° | 65.0° |
| C15 | C17 | C18 | H10 | 43.1° | 55.0° |
| C15 | C17 | C21 | H15 | 180.0° | 180.0° |
| C15 | C17 | C21 | H16 | 60.0° | 60.1° |
| C15 | C17 | C21 | H17 | 60.0° | 59.9° |
| O16 | C15 | C17 | C21 | 100.7° | 96.7° |
| O16 | C15 | C17 | C18 | 12.0° | 23.2° |
| O16 | C15 | C17 | H6 | 138.6° | 143.2° |
| C21 | C17 | C18 | H6 | 121.3° | 120.0° |
| C21 | C17 | C18 | C19 | 171.2° | 65.0° |
| C21 | C17 | C18 | H9 | 51.4° | 55.0° |
| C21 | C17 | C18 | H10 | 68.9° | 175.0° |
| C17 | C21 | H15 | H16 | 120.0° | 119.9° |
| C17 | C21 | H15 | H17 | 120.0° | 120.0° |
| C17 | C21 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 70.6° | 180.0° |
| C17 | C18 | C19 | H9 | 119.9° | 120.0° |
| C17 | C18 | C19 | H10 | 119.8° | 120.0° |
| C17 | C18 | H9 | H10 | 120.4° | 120.1° |
| C17 | C18 | C19 | H11 | 48.9° | 60.0° |
| C17 | C18 | C19 | H12 | 169.9° | 60.0° |
| C18 | C17 | C21 | H15 | 61.9° | 60.1° |
| C18 | C17 | C21 | H16 | 178.1° | 180.0° |
| C18 | C17 | C21 | H17 | 58.1° | 60.0° |
| C20 | C22 | C23 | H18 | 180.0° | 179.9° |
| C20 | C22 | C23 | C24 | 177.2° | 180.0° |
| C22 | C20 | C19 | H13 | 119.7° | 120.0° |
| C22 | C20 | C19 | H14 | 119.7° | 120.0° |
| C22 | C20 | C19 | C18 | 166.5° | 180.0° |
| C22 | C20 | C19 | H11 | 46.9° | 60.0° |
| C22 | C20 | C19 | H12 | 74.0° | 60.0° |
| C22 | C20 | H13 | H14 | 120.8° | 120.0° |
| C20 | C22 | C23 | H19 | 2.8° | 0.1° |
| C22 | C23 | C24 | H19 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 174.5° | 180.0° |
| C23 | C22 | C20 | C19 | 58.3° | 125.1° |
| C23 | C22 | C20 | H13 | 61.4° | 5.0° |
| C23 | C22 | C20 | H14 | 178.1° | 115.0° |
| C22 | C23 | C24 | H20 | 5.5° | 0.1° |
| C26 | C25 | C24 | C23 | 178.3° | 180.0° |
| C26 | C25 | C24 | H21 | 180.0° | 180.0° |
| C26 | C25 | C24 | H20 | 1.7° | 0.0° |
| C25 | C26 | H22 | H23 | 120.0° | 120.0° |
| C25 | C26 | H22 | H24 | 120.0° | 120.0° |
| C25 | C26 | H23 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H20 | 180.0° | 179.9° |
| C24 | C23 | C22 | H18 | 2.8° | 0.1° |
| C23 | C24 | C25 | H21 | 1.7° | 0.1° |
| C25 | C24 | C23 | H19 | 5.5° | 0.1° |
| C24 | C25 | C26 | H22 | 180.0° | 180.0° |
| C24 | C25 | C26 | H23 | 60.0° | 60.1° |
| C24 | C25 | C26 | H24 | 60.0° | 60.0° |
| C20 | C19 | C18 | H11 | 119.5° | 120.0° |
| C20 | C19 | C18 | H12 | 119.5° | 120.0° |
| C20 | C19 | C18 | H9 | 49.3° | 60.0° |
| C20 | C19 | C18 | H10 | 169.6° | 60.0° |
| C20 | C19 | H11 | H12 | 121.5° | 120.0° |
| C19 | C20 | H13 | H14 | 120.8° | 120.0° |
| C19 | C20 | C22 | H18 | 121.7° | 55.0° |
| C19 | C18 | C17 | H6 | 49.9° | 55.0° |
| C19 | C18 | H9 | H10 | 120.4° | 120.0° |
| C18 | C19 | H11 | H12 | 121.4° | 120.0° |
| C18 | C19 | C20 | H13 | 73.8° | 60.0° |
| C18 | C19 | C20 | H14 | 46.7° | 60.0° |
| H1 | C14 | C13 | H5 | 1.5° | 0.1° |
| H2 | C11 | C10 | H3 | 1.3° | 0.3° |
| H2 | C11 | C12 | H4 | 0.8° | 0.3° |
| H4 | C12 | C13 | H5 | 0.7° | 0.2° |
| H6 | C17 | C18 | H9 | 70.0° | 175.0° |
| H6 | C17 | C18 | H10 | 169.7° | 65.0° |
| H6 | C17 | C21 | H15 | 59.3° | 59.9° |
| H6 | C17 | C21 | H16 | 60.8° | 60.0° |
| H6 | C17 | C21 | H17 | 179.3° | 180.0° |
| H7 | C02 | N03 | H26 | 2.8° | 0.0° |
| H9 | C18 | C19 | H11 | 168.8° | 180.0° |
| H9 | C18 | C19 | H12 | 70.2° | 60.0° |
| H10 | C18 | C19 | H11 | 70.9° | 60.0° |
| H10 | C18 | C19 | H12 | 50.1° | 180.0° |
| H11 | C19 | C20 | H13 | 166.7° | 179.9° |
| H11 | C19 | C20 | H14 | 72.8° | 59.9° |
| H12 | C19 | C20 | H13 | 45.7° | 60.0° |
| H12 | C19 | C20 | H14 | 166.2° | 180.0° |
| H13 | C20 | C22 | H18 | 118.6° | 175.0° |
| H14 | C20 | C22 | H18 | 2.0° | 65.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.1° |
| H18 | C22 | C23 | H19 | 177.2° | NaN° |
| H19 | C23 | C24 | H20 | 174.5° | 180.0° |
| H20 | C24 | C25 | H21 | 178.3° | NaN° |
| H21 | C25 | C26 | H22 | 0.0° | 0.0° |
| H21 | C25 | C26 | H23 | 120.0° | 120.0° |
| H21 | C25 | C26 | H24 | 120.0° | 120.0° |
| H22 | C26 | H23 | H24 | 120.0° | 120.0° |
