B7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N11 | C02 | sing | 1.35Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C10 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.1° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C18 | C19 | C14 | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C15 | C14 | C19 | 120.0° | 120.0° |
| C15 | C14 | C12 | 119.2° | 120.0° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C19 | C14 | C12 | 120.8° | 120.0° |
| C14 | C19 | H19 | 120.0° | 120.0° |
| C14 | C12 | N11 | 105.4° | 109.5° |
| C14 | C12 | C13 | 108.6° | 109.5° |
| C14 | C12 | H11 | 109.6° | 109.5° |
| N11 | C12 | C13 | 112.8° | 109.5° |
| C12 | N11 | C02 | 128.4° | 120.0° |
| C12 | N11 | H10 | 115.8° | 120.0° |
| N11 | C12 | H11 | 110.6° | 109.5° |
| C13 | C12 | H11 | 109.6° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.4° | 109.4° |
| C12 | C13 | H14 | 109.5° | 109.4° |
| N11 | C02 | C03 | 115.1° | 120.0° |
| N11 | C02 | O01 | 123.9° | 120.0° |
| C02 | N11 | H10 | 115.8° | 120.0° |
| C02 | C03 | C04 | 106.6° | 109.5° |
| C02 | C03 | C05 | 116.2° | 109.5° |
| C03 | C02 | O01 | 120.9° | 120.0° |
| C02 | C03 | H1 | 108.7° | 109.5° |
| C04 | C03 | C05 | 107.5° | 109.5° |
| C04 | C03 | H1 | 108.9° | 109.4° |
| C03 | C04 | H2 | 109.5° | 109.4° |
| C03 | C04 | H3 | 109.5° | 109.5° |
| C03 | C04 | H4 | 109.5° | 109.5° |
| C03 | C05 | C10 | 117.7° | 120.0° |
| C03 | C05 | C06 | 122.6° | 120.0° |
| C05 | C03 | H1 | 108.7° | 109.5° |
| C05 | C10 | C09 | 120.4° | 120.0° |
| C10 | C05 | C06 | 119.7° | 120.0° |
| C05 | C10 | H9 | 119.8° | 120.0° |
| C10 | C09 | C08 | 119.6° | 120.0° |
| C10 | C09 | H8 | 120.2° | 120.0° |
| C09 | C10 | H9 | 119.8° | 120.0° |
| C05 | C06 | C07 | 120.1° | 120.0° |
| C05 | C06 | H5 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.3° | 120.0° |
| C09 | C08 | H7 | 119.9° | 120.0° |
| C08 | C09 | H8 | 120.2° | 120.0° |
| C06 | C07 | C08 | 119.9° | 120.0° |
| C07 | C06 | H5 | 120.0° | 120.0° |
| C06 | C07 | H6 | 120.0° | 120.0° |
| C08 | C07 | H6 | 120.1° | 120.0° |
| C07 | C08 | H7 | 119.8° | 120.0° |
| H2 | C04 | H3 | 109.4° | 109.5° |
| H2 | C04 | H4 | 109.5° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 0.2° | 0.6° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | C19 | 0.5° | 0.4° |
| C16 | C15 | C14 | C12 | 179.6° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 0.4° | 0.6° |
| C18 | C19 | C14 | H19 | 180.0° | 179.4° |
| C18 | C19 | C14 | C12 | 179.5° | 179.7° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C15 | C14 | C19 | C12 | 179.1° | 179.7° |
| C15 | C14 | C12 | N11 | 30.1° | 140.0° |
| C15 | C14 | C12 | C13 | 151.3° | 100.1° |
| C15 | C14 | C12 | H11 | 89.0° | 20.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C19 | H19 | 179.6° | 179.9° |
| C19 | C14 | C12 | N11 | 149.0° | 39.7° |
| C19 | C14 | C12 | C13 | 27.9° | 80.3° |
| C19 | C14 | C12 | H11 | 91.9° | 159.7° |
| C19 | C14 | C15 | H15 | 179.5° | 179.8° |
| C14 | C19 | C18 | H18 | 179.8° | 179.7° |
| C14 | C12 | N11 | C13 | 118.4° | 120.0° |
| C14 | C12 | N11 | H11 | 118.4° | 120.0° |
| C14 | C12 | C13 | H11 | 119.8° | 120.0° |
| C14 | C12 | N11 | C02 | 151.7° | 155.0° |
| C14 | C12 | N11 | H10 | 28.2° | 25.0° |
| C14 | C12 | C13 | H12 | 180.0° | 60.0° |
| C14 | C12 | C13 | H13 | 60.0° | 180.0° |
| C14 | C12 | C13 | H14 | 60.0° | 60.0° |
| C12 | C14 | C15 | H15 | 0.4° | 0.1° |
| C12 | C14 | C19 | H19 | 0.4° | 0.3° |
| N11 | C12 | C13 | H11 | 123.8° | 120.0° |
| C12 | N11 | C02 | H10 | 180.0° | 180.0° |
| C12 | N11 | C02 | C03 | 179.4° | 179.7° |
| C12 | N11 | C02 | O01 | 2.1° | 0.0° |
| N11 | C12 | C13 | H12 | 63.5° | 60.0° |
| N11 | C12 | C13 | H13 | 176.5° | 60.0° |
| N11 | C12 | C13 | H14 | 56.5° | 180.0° |
| C13 | C12 | N11 | C02 | 33.4° | 85.0° |
| C13 | C12 | N11 | H10 | 146.6° | 95.0° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 119.9° |
| N11 | C02 | C03 | O01 | 177.4° | 179.7° |
| N11 | C02 | C03 | C04 | 109.4° | 60.2° |
| N11 | C02 | C03 | C05 | 130.8° | 179.7° |
| N11 | C02 | C03 | H1 | 7.8° | 59.7° |
| C02 | N11 | C12 | H11 | 89.8° | 35.0° |
| C02 | C03 | C04 | C05 | 125.3° | 120.0° |
| C02 | C03 | C04 | H1 | 117.1° | 120.0° |
| C02 | C03 | C05 | H1 | 123.0° | 120.0° |
| C02 | C03 | C05 | C10 | 169.5° | 60.2° |
| C02 | C03 | C05 | C06 | 11.2° | 120.0° |
| C02 | C03 | C04 | H2 | 180.0° | 60.0° |
| C02 | C03 | C04 | H3 | 60.0° | 180.0° |
| C02 | C03 | C04 | H4 | 60.0° | 60.0° |
| C03 | C02 | N11 | H10 | 0.6° | 0.3° |
| C04 | C03 | C05 | H1 | 117.7° | 120.0° |
| C04 | C03 | C02 | O01 | 68.0° | 120.0° |
| C04 | C03 | C05 | C10 | 71.2° | 59.8° |
| C04 | C03 | C05 | C06 | 108.1° | 120.0° |
| C03 | C04 | H2 | H3 | 120.0° | 120.0° |
| C03 | C04 | H2 | H4 | 120.0° | 120.0° |
| C03 | C04 | H3 | H4 | 120.0° | 120.1° |
| C05 | C03 | C02 | O01 | 51.8° | 0.0° |
| C03 | C05 | C10 | C06 | 179.4° | 179.8° |
| C03 | C05 | C10 | C09 | 179.8° | 179.7° |
| C03 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C03 | C04 | H2 | 54.7° | 60.0° |
| C05 | C03 | C04 | H3 | 174.7° | 60.0° |
| C05 | C03 | C04 | H4 | 65.3° | 180.0° |
| C03 | C05 | C06 | H5 | 0.2° | 0.0° |
| C03 | C05 | C10 | H9 | 0.2° | 0.1° |
| O01 | C02 | C03 | H1 | 174.8° | 120.0° |
| O01 | C02 | N11 | H10 | 177.9° | 180.0° |
| C05 | C10 | C09 | H9 | 180.0° | 179.8° |
| C05 | C10 | C09 | C08 | 0.2° | 0.5° |
| C10 | C05 | C06 | C07 | 0.4° | 0.3° |
| C10 | C05 | C03 | H1 | 46.4° | 179.7° |
| C10 | C05 | C06 | H5 | 179.6° | 179.8° |
| C05 | C10 | C09 | H8 | 179.8° | 179.7° |
| C09 | C10 | C05 | C06 | 0.4° | 0.5° |
| C10 | C09 | C08 | H8 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.0° | 0.3° |
| C10 | C09 | C08 | H7 | 179.9° | 179.8° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C03 | H1 | 134.2° | 0.0° |
| C05 | C06 | C07 | H6 | 179.7° | 179.9° |
| C06 | C05 | C10 | H9 | 179.6° | 179.7° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | H6 | 179.9° | 179.9° |
| C08 | C09 | C10 | H9 | 179.8° | 179.7° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | H7 | 179.9° | 179.9° |
| C08 | C07 | C06 | H5 | 179.7° | 179.9° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| H1 | C03 | C04 | H2 | 62.9° | 180.0° |
| H1 | C03 | C04 | H3 | 57.1° | 60.0° |
| H1 | C03 | C04 | H4 | 177.1° | 60.0° |
| H2 | C04 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.3° | 0.0° |
| H6 | C07 | C08 | H7 | 0.1° | 0.0° |
| H7 | C08 | C09 | H8 | 0.0° | 0.1° |
| H8 | C09 | C10 | H9 | 0.2° | 0.1° |
| H10 | N11 | C12 | H11 | 90.2° | 145.0° |
| H11 | C12 | C13 | H12 | 60.3° | NaN° |
| H11 | C12 | C13 | H13 | 59.8° | 60.0° |
| H11 | C12 | C13 | H14 | 179.8° | 60.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.2° |
