B1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.34Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.39Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | doub | 1.22Å | 1.25Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| N8 | C8 | sing | 1.46Å | 1.45Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C14 | sing | 1.54Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | O9 | sing | 1.45Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N13 | C14 | sing | 1.39Å | 1.45Å | |
| N13 | H13 | sing | 1.01Å | 1.02Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| O9 | C15 | sing | 1.35Å | 1.42Å | |
| C15 | O15 | doub | 1.21Å | 1.24Å | |
| C15 | C16 | sing | 1.47Å | 1.39Å | |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | O19 | sing | 1.36Å | 1.34Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 120.2° | 106.7° |
| O1 | C1 | C2 | 120.2° | 119.9° |
| O1 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C3 | C4 | C7 | 119.9° | 120.1° |
| C5 | C4 | C7 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C4 | C7 | O7 | 120.2° | 120.0° |
| C4 | C7 | N8 | 120.3° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| O7 | C7 | N8 | 119.5° | 120.0° |
| C7 | N8 | C8 | 120.8° | 120.0° |
| C7 | N8 | HN8 | 115.9° | 120.0° |
| C8 | N8 | HN8 | 123.3° | 119.9° |
| N8 | C8 | C9 | 109.4° | 109.5° |
| N8 | C8 | C14 | 109.0° | 109.6° |
| N8 | C8 | H8 | 110.8° | 109.5° |
| C9 | C8 | C14 | 112.3° | 109.2° |
| C9 | C8 | H8 | 107.4° | 109.5° |
| C8 | C9 | C10 | 112.2° | 112.1° |
| C8 | C9 | O9 | 108.0° | 109.0° |
| C8 | C9 | H9 | 108.3° | 108.8° |
| C14 | C8 | H8 | 107.9° | 109.5° |
| C8 | C14 | N13 | 109.9° | 112.4° |
| C8 | C14 | H141 | 112.0° | 108.8° |
| C8 | C14 | H142 | 112.1° | 108.9° |
| C10 | C9 | O9 | 108.3° | 109.0° |
| C10 | C9 | H9 | 107.9° | 108.9° |
| C9 | C10 | C11 | 111.4° | 111.5° |
| C9 | C10 | H101 | 111.6° | 109.1° |
| C9 | C10 | H102 | 111.5° | 109.0° |
| O9 | C9 | H9 | 112.2° | 109.0° |
| C9 | O9 | C15 | 111.6° | 120.0° |
| C11 | C10 | H101 | 111.5° | 109.1° |
| C11 | C10 | H102 | 111.5° | 109.0° |
| C10 | C11 | C12 | 108.9° | 111.1° |
| C10 | C11 | H111 | 112.4° | 109.2° |
| C10 | C11 | H112 | 112.4° | 109.2° |
| H101 | C10 | H102 | 98.8° | 109.0° |
| C12 | C11 | H111 | 112.4° | 109.2° |
| C12 | C11 | H112 | 112.4° | 109.0° |
| C11 | C12 | N13 | 110.5° | 108.8° |
| C11 | C12 | H121 | 111.8° | 109.6° |
| C11 | C12 | H122 | 111.8° | 109.6° |
| H111 | C11 | H112 | 98.0° | 109.1° |
| N13 | C12 | H121 | 111.9° | 109.6° |
| N13 | C12 | H122 | 111.9° | 109.6° |
| C12 | N13 | C14 | 110.4° | 110.8° |
| C12 | N13 | H13 | 111.8° | 106.7° |
| H121 | C12 | H122 | 98.5° | 109.7° |
| C14 | N13 | H13 | 111.9° | 106.7° |
| N13 | C14 | H141 | 112.0° | 108.9° |
| N13 | C14 | H142 | 112.1° | 108.9° |
| H141 | C14 | H142 | 98.4° | 108.8° |
| O9 | C15 | O15 | 119.6° | 119.9° |
| O9 | C15 | C16 | 120.0° | 120.0° |
| O15 | C15 | C16 | 120.5° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | C21 | 120.0° | 120.1° |
| C17 | C16 | C21 | 119.8° | 119.8° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.3° | 119.9° |
| C16 | C21 | H21 | 119.7° | 120.1° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.2° |
| C18 | C19 | O19 | 120.6° | 119.9° |
| C20 | C19 | O19 | 119.5° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C19 | O19 | H19 | 120.6° | 106.8° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.7° | 179.7° |
| O1 | C1 | C2 | C3 | 179.8° | 179.9° |
| O1 | C1 | C2 | H2 | 0.3° | 0.1° |
| O1 | C1 | C6 | C5 | 179.8° | 179.8° |
| O1 | C1 | C6 | H6 | 0.2° | 0.4° |
| HO1 | O1 | C1 | C2 | 180.0° | 90.0° |
| HO1 | O1 | C1 | C6 | 0.3° | 90.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C3 | C4 | C7 | O7 | 0.5° | 0.1° |
| C3 | C4 | C7 | N8 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C4 | C7 | O7 | 179.4° | 180.0° |
| C5 | C4 | C7 | N8 | 0.5° | 0.0° |
| C7 | C4 | C5 | C6 | 179.7° | 179.7° |
| C7 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C7 | O7 | N8 | 180.0° | 180.0° |
| C4 | C7 | N8 | C8 | 160.1° | 179.9° |
| C4 | C7 | N8 | HN8 | 19.9° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.3° |
| O7 | C7 | N8 | C8 | 19.9° | 0.0° |
| O7 | C7 | N8 | HN8 | 160.1° | 180.0° |
| C7 | N8 | C8 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C8 | C9 | 118.4° | 150.2° |
| C7 | N8 | C8 | C14 | 118.4° | 90.1° |
| C7 | N8 | C8 | H8 | 0.1° | 30.1° |
| N8 | C8 | C9 | C14 | 121.2° | 120.0° |
| N8 | C8 | C9 | H8 | 120.4° | 120.0° |
| N8 | C8 | C14 | H8 | 120.4° | 120.1° |
| N8 | C8 | C9 | C10 | 165.6° | 147.1° |
| N8 | C8 | C9 | O9 | 75.0° | 26.3° |
| N8 | C8 | C9 | H9 | 46.6° | 92.4° |
| N8 | C8 | C14 | N13 | 165.0° | 159.7° |
| N8 | C8 | C14 | H141 | 69.8° | 79.6° |
| N8 | C8 | C14 | H142 | 39.7° | 38.9° |
| HN8 | N8 | C8 | C9 | 61.6° | 29.9° |
| HN8 | N8 | C8 | C14 | 61.6° | 89.9° |
| HN8 | N8 | C8 | H8 | 179.8° | 150.0° |
| C9 | C8 | C14 | H8 | 118.1° | 119.9° |
| C8 | C9 | C10 | O9 | 119.1° | 120.7° |
| C8 | C9 | C10 | H9 | 119.2° | 120.4° |
| C8 | C9 | O9 | H9 | 119.2° | 118.6° |
| C8 | C9 | C10 | C11 | 69.5° | 40.6° |
| C8 | C9 | C10 | H101 | 55.8° | 161.2° |
| C8 | C9 | C10 | H102 | 165.3° | 79.8° |
| C9 | C8 | C14 | N13 | 73.6° | 80.3° |
| C9 | C8 | C14 | H141 | 51.7° | 40.4° |
| C9 | C8 | C14 | H142 | 161.2° | 158.9° |
| C8 | C9 | O9 | C15 | 173.3° | 147.4° |
| C14 | C8 | C9 | C10 | 44.4° | 92.9° |
| C14 | C8 | C9 | O9 | 163.7° | 146.3° |
| C14 | C8 | C9 | H9 | 74.6° | 27.6° |
| C8 | C14 | N13 | C12 | 104.8° | 63.8° |
| C8 | C14 | N13 | H141 | 125.2° | 120.7° |
| C8 | C14 | N13 | H142 | 125.3° | 120.8° |
| C8 | C14 | N13 | H13 | 130.0° | 179.6° |
| C8 | C14 | H141 | H142 | 118.0° | 118.5° |
| H8 | C8 | C9 | C10 | 74.0° | 27.0° |
| H8 | C8 | C9 | O9 | 45.3° | 93.7° |
| H8 | C8 | C9 | H9 | 167.0° | 147.5° |
| H8 | C8 | C14 | N13 | 44.6° | 39.6° |
| H8 | C8 | C14 | H141 | 169.8° | 160.3° |
| H8 | C8 | C14 | H142 | 80.7° | 81.2° |
| C10 | C9 | O9 | H9 | 119.0° | 118.8° |
| C9 | C10 | C11 | H101 | 125.3° | 120.6° |
| C9 | C10 | C11 | H102 | 125.2° | 120.5° |
| C9 | C10 | H101 | H102 | 117.4° | 119.0° |
| C9 | C10 | C11 | C12 | 99.1° | 40.4° |
| C9 | C10 | C11 | H111 | 135.6° | 160.9° |
| C9 | C10 | C11 | H112 | 26.2° | 79.9° |
| C10 | C9 | O9 | C15 | 64.9° | 90.0° |
| O9 | C9 | C10 | C11 | 171.4° | 161.4° |
| O9 | C9 | C10 | H101 | 63.3° | 78.1° |
| O9 | C9 | C10 | H102 | 46.2° | 40.9° |
| C9 | O9 | C15 | O15 | 48.3° | 0.1° |
| C9 | O9 | C15 | C16 | 132.6° | 180.0° |
| H9 | C9 | C10 | C11 | 49.7° | 79.8° |
| H9 | C9 | C10 | H101 | 175.1° | 40.8° |
| H9 | C9 | C10 | H102 | 75.5° | 159.8° |
| H9 | C9 | O9 | C15 | 54.1° | 28.9° |
| C11 | C10 | H101 | H102 | 117.4° | 118.9° |
| C10 | C11 | C12 | H111 | 125.3° | 120.5° |
| C10 | C11 | C12 | H112 | 125.3° | 120.3° |
| C10 | C11 | H111 | H112 | 118.3° | 119.2° |
| C10 | C11 | C12 | N13 | 44.5° | 97.5° |
| C10 | C11 | C12 | H121 | 80.8° | 22.3° |
| C10 | C11 | C12 | H122 | 169.8° | 142.7° |
| H101 | C10 | C11 | C12 | 26.2° | 80.2° |
| H101 | C10 | C11 | H111 | 99.0° | 40.3° |
| H101 | C10 | C11 | H112 | 151.5° | 159.5° |
| H102 | C10 | C11 | C12 | 135.7° | 160.9° |
| H102 | C10 | C11 | H111 | 10.4° | 78.7° |
| H102 | C10 | C11 | H112 | 99.0° | 40.6° |
| C12 | C11 | H111 | H112 | 118.3° | 119.1° |
| C11 | C12 | N13 | H121 | 125.3° | 119.8° |
| C11 | C12 | N13 | H122 | 125.3° | 119.8° |
| C11 | C12 | H121 | H122 | 117.7° | 120.3° |
| C11 | C12 | N13 | C14 | 44.9° | 84.8° |
| C11 | C12 | N13 | H13 | 170.2° | 159.4° |
| H111 | C11 | C12 | N13 | 169.8° | 142.0° |
| H111 | C11 | C12 | H121 | 44.5° | 98.2° |
| H111 | C11 | C12 | H122 | 64.9° | 22.2° |
| H112 | C11 | C12 | N13 | 80.8° | 22.8° |
| H112 | C11 | C12 | H121 | 153.9° | 142.6° |
| H112 | C11 | C12 | H122 | 44.5° | 97.0° |
| N13 | C12 | H121 | H122 | 117.8° | 120.4° |
| C12 | N13 | C14 | H13 | 125.2° | 115.8° |
| C12 | N13 | C14 | H141 | 20.4° | 56.9° |
| C12 | N13 | C14 | H142 | 129.9° | 175.4° |
| H121 | C12 | N13 | C14 | 170.2° | 35.0° |
| H121 | C12 | N13 | H13 | 64.6° | 80.8° |
| H122 | C12 | N13 | C14 | 80.3° | 155.4° |
| H122 | C12 | N13 | H13 | 44.9° | 39.6° |
| N13 | C14 | H141 | H142 | 118.0° | 118.6° |
| H13 | N13 | C14 | H141 | 104.8° | 58.9° |
| H13 | N13 | C14 | H142 | 4.7° | 59.6° |
| O9 | C15 | O15 | C16 | 179.1° | 180.0° |
| O9 | C15 | C16 | C17 | 38.9° | 0.2° |
| O9 | C15 | C16 | C21 | 139.9° | 180.0° |
| O15 | C15 | C16 | C17 | 142.1° | 179.8° |
| O15 | C15 | C16 | C21 | 39.2° | 0.0° |
| C15 | C16 | C17 | C21 | 178.8° | 179.8° |
| C15 | C16 | C17 | C18 | 179.9° | 179.8° |
| C15 | C16 | C17 | H17 | 0.1° | 0.1° |
| C15 | C16 | C21 | C20 | 179.8° | 180.0° |
| C15 | C16 | C21 | H21 | 0.2° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.1° | 0.4° |
| C16 | C17 | C18 | H18 | 178.8° | 179.8° |
| C17 | C16 | C21 | C20 | 1.4° | 0.3° |
| C17 | C16 | C21 | H21 | 178.6° | 179.8° |
| C21 | C16 | C17 | C18 | 1.3° | 0.5° |
| C21 | C16 | C17 | H17 | 178.7° | 179.9° |
| C16 | C21 | C20 | C19 | 1.3° | 0.0° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 178.7° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 1.0° | 0.2° |
| C17 | C18 | C19 | O19 | 179.9° | 179.8° |
| H17 | C17 | C18 | C19 | 178.9° | 179.9° |
| H17 | C17 | C18 | H18 | 1.1° | 0.1° |
| C18 | C19 | C20 | O19 | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.0° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| C18 | C19 | O19 | H19 | 180.0° | 90.0° |
| H18 | C18 | C19 | C20 | 179.0° | 180.0° |
| H18 | C18 | C19 | O19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 178.7° | 179.9° |
| C20 | C19 | O19 | H19 | 0.9° | 90.0° |
| O19 | C19 | C20 | C21 | 179.8° | 180.0° |
| O19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 1.3° | 0.0° |
