94L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C4 | doub | 1.21Å | 1.19Å | |
| O11 | C9 | doub | 1.22Å | 1.19Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.47Å | 1.53Å | |
| C29 | C24 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C5 | sing | 1.47Å | 1.53Å | |
| C9 | C10 | sing | 1.48Å | 1.52Å | |
| O19 | C17 | doub | 1.22Å | 1.19Å | |
| C5 | C6 | doub | 1.37Å | 1.33Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C15 | sing | 1.47Å | 1.36Å | |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.50Å | 1.52Å | |
| C6 | O7 | sing | 1.34Å | 1.40Å | |
| C20 | N18 | sing | 1.40Å | 1.46Å | |
| C20 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N18 | C21 | sing | 1.34Å | 1.36Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N23 | sing | 1.38Å | 1.32Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.51Å | 1.53Å | |
| C21 | N23 | sing | 1.34Å | 1.35Å | |
| C21 | O22 | doub | 1.22Å | 1.19Å | |
| N23 | C31 | sing | 1.46Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C4 | C3 | 119.4° | 121.2° |
| O8 | C4 | C5 | 120.7° | 121.2° |
| O11 | C9 | C5 | 120.1° | 120.0° |
| O11 | C9 | C10 | 117.0° | 120.1° |
| C3 | C4 | C5 | 119.9° | 117.6° |
| C4 | C3 | C2 | 110.6° | 107.5° |
| C4 | C3 | H7 | 109.2° | 109.8° |
| C4 | C3 | H8 | 109.2° | 110.0° |
| C4 | C5 | C9 | 119.0° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C29 | C24 | C25 | 118.4° | 120.0° |
| C29 | C24 | C20 | 121.3° | 120.0° |
| C24 | C29 | H16 | 109.5° | 109.5° |
| C24 | C29 | H17 | 109.5° | 109.5° |
| C24 | C29 | H18 | 109.5° | 109.5° |
| C3 | C2 | C1 | 109.8° | 109.3° |
| C3 | C2 | H5 | 109.4° | 109.6° |
| C3 | C2 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.8° |
| C2 | C3 | H8 | 109.2° | 109.9° |
| C5 | C9 | C10 | 122.9° | 120.0° |
| C9 | C5 | C6 | 121.0° | 120.0° |
| C9 | C10 | C16 | 120.4° | 119.9° |
| C9 | C10 | C12 | 118.9° | 120.0° |
| O19 | C17 | C15 | 120.4° | 120.8° |
| O19 | C17 | N18 | 119.7° | 120.9° |
| C5 | C6 | C1 | 118.3° | 122.6° |
| C5 | C6 | O7 | 119.6° | 118.8° |
| C24 | C25 | C26 | 120.3° | 120.1° |
| C25 | C24 | C20 | 120.2° | 119.9° |
| C24 | C25 | H14 | 119.9° | 119.9° |
| C25 | C26 | C27 | 119.4° | 120.1° |
| C25 | C26 | H2 | 120.3° | 119.9° |
| C26 | C25 | H14 | 119.8° | 120.0° |
| C10 | C16 | C15 | 119.7° | 119.3° |
| C16 | C10 | C12 | 120.6° | 120.1° |
| C10 | C16 | H13 | 120.1° | 120.4° |
| C16 | C15 | C17 | 120.4° | 121.7° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C15 | C16 | H13 | 120.2° | 120.4° |
| C24 | C20 | N18 | 120.5° | 120.0° |
| C24 | C20 | C28 | 119.3° | 119.9° |
| C10 | C12 | C13 | 119.4° | 120.7° |
| C10 | C12 | H12 | 120.3° | 119.7° |
| C15 | C17 | N18 | 119.9° | 118.3° |
| C17 | C15 | C14 | 119.8° | 118.2° |
| C17 | N18 | C20 | 120.9° | 119.4° |
| C17 | N18 | C21 | 119.8° | 121.2° |
| C2 | C1 | C6 | 109.0° | 111.1° |
| C2 | C1 | H3 | 109.6° | 109.2° |
| C2 | C1 | H4 | 109.6° | 109.1° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | C2 | H6 | 109.4° | 109.5° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C27 | C26 | H2 | 120.3° | 120.0° |
| C26 | C27 | H15 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.4° | 119.8° |
| C15 | C14 | N23 | 120.1° | 118.7° |
| C1 | C6 | O7 | 117.2° | 118.7° |
| C6 | C1 | H3 | 109.6° | 109.2° |
| C6 | C1 | H4 | 109.6° | 109.2° |
| C6 | O7 | H11 | 109.5° | 117.0° |
| N18 | C20 | C28 | 120.2° | 120.1° |
| C20 | N18 | C21 | 119.3° | 119.4° |
| C20 | C28 | C27 | 119.9° | 119.9° |
| C20 | C28 | C30 | 121.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H1 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.3° | 119.6° |
| N18 | C21 | N23 | 120.4° | 122.9° |
| N18 | C21 | O22 | 119.8° | 118.6° |
| C13 | C14 | N23 | 119.5° | 121.4° |
| C14 | C13 | H1 | 120.0° | 119.9° |
| C14 | N23 | C21 | 120.0° | 120.7° |
| C14 | N23 | C31 | 120.3° | 119.6° |
| C27 | C28 | C30 | 119.1° | 120.0° |
| C28 | C27 | H15 | 119.6° | 119.9° |
| C28 | C30 | H19 | 109.5° | 109.5° |
| C28 | C30 | H20 | 109.5° | 109.5° |
| C28 | C30 | H21 | 109.4° | 109.4° |
| N23 | C21 | O22 | 119.7° | 118.6° |
| C21 | N23 | C31 | 119.7° | 119.6° |
| N23 | C31 | H22 | 109.5° | 109.5° |
| N23 | C31 | H23 | 109.5° | 109.5° |
| N23 | C31 | H24 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.1° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.8° |
| H16 | C29 | H17 | 109.5° | 109.4° |
| H16 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.4° |
| H22 | C31 | H23 | 109.5° | 109.4° |
| H22 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C4 | C3 | C5 | 179.9° | 180.0° |
| O8 | C4 | C3 | C2 | 160.4° | 137.3° |
| O8 | C4 | C5 | C9 | 8.7° | 11.8° |
| O8 | C4 | C5 | C6 | 177.0° | 168.1° |
| O8 | C4 | C3 | H7 | 79.4° | 103.2° |
| O8 | C4 | C3 | H8 | 40.2° | 17.7° |
| O11 | C9 | C5 | C4 | 1.5° | 113.8° |
| O11 | C9 | C5 | C10 | 179.1° | 180.0° |
| O11 | C9 | C5 | C6 | 172.6° | 66.2° |
| O11 | C9 | C10 | C16 | 84.9° | 5.9° |
| O11 | C9 | C10 | C12 | 93.5° | 174.3° |
| C4 | C3 | C2 | H7 | 120.2° | 119.5° |
| C4 | C3 | C2 | H8 | 120.1° | 119.7° |
| C3 | C4 | C5 | C9 | 171.4° | 168.2° |
| C3 | C4 | C5 | C6 | 2.9° | 11.8° |
| C4 | C3 | C2 | C1 | 50.1° | 63.2° |
| C4 | C3 | C2 | H5 | 170.1° | 176.8° |
| C4 | C3 | C2 | H6 | 70.0° | 56.7° |
| C4 | C3 | H7 | H8 | 119.5° | 121.0° |
| C5 | C4 | C3 | C2 | 19.5° | 42.6° |
| C4 | C5 | C9 | C6 | 174.2° | 180.0° |
| C4 | C5 | C9 | C10 | 177.5° | 66.2° |
| C4 | C5 | C6 | C1 | 17.9° | 0.7° |
| C4 | C5 | C6 | O7 | 136.7° | 179.4° |
| C5 | C4 | C3 | H7 | 100.7° | 76.8° |
| C5 | C4 | C3 | H8 | 139.6° | 162.2° |
| C29 | C24 | C25 | C20 | 179.7° | 180.0° |
| C29 | C24 | C25 | C26 | 179.9° | 179.9° |
| C29 | C24 | C20 | N18 | 0.6° | 0.0° |
| C29 | C24 | C20 | C28 | 179.9° | 179.8° |
| C29 | C24 | C25 | H14 | 0.1° | 0.1° |
| C24 | C29 | H16 | H17 | 120.0° | 119.9° |
| C24 | C29 | H16 | H18 | 120.0° | 120.0° |
| C24 | C29 | H17 | H18 | 120.0° | 120.1° |
| C3 | C2 | C1 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H6 | 120.1° | 120.0° |
| C3 | C2 | C1 | C6 | 65.1° | 53.4° |
| C3 | C2 | C1 | H3 | 54.8° | 173.8° |
| C3 | C2 | C1 | H4 | 175.0° | 67.0° |
| C3 | C2 | H5 | H6 | 119.9° | 120.1° |
| C2 | C3 | H7 | H8 | 119.5° | 120.9° |
| C5 | C9 | C10 | C16 | 96.0° | 174.1° |
| C5 | C9 | C10 | C12 | 85.5° | 5.7° |
| C9 | C5 | C6 | C1 | 156.3° | 179.4° |
| C9 | C5 | C6 | O7 | 49.2° | 0.5° |
| C10 | C9 | C5 | C6 | 8.3° | 113.8° |
| C9 | C10 | C16 | C12 | 178.4° | 179.8° |
| C9 | C10 | C16 | C15 | 178.9° | 179.7° |
| C9 | C10 | C12 | C13 | 179.0° | 180.0° |
| C9 | C10 | C12 | H12 | 1.0° | 0.0° |
| C9 | C10 | C16 | H13 | 1.1° | 0.2° |
| O19 | C17 | C15 | C16 | 0.3° | 0.8° |
| O19 | C17 | C15 | N18 | 179.4° | 179.9° |
| O19 | C17 | C15 | C14 | 179.9° | 180.0° |
| O19 | C17 | N18 | C20 | 0.3° | 0.1° |
| O19 | C17 | N18 | C21 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 49.1° | 22.1° |
| C5 | C6 | C1 | O7 | 155.1° | 179.9° |
| C5 | C6 | C1 | H3 | 70.8° | 142.5° |
| C5 | C6 | C1 | H4 | 169.0° | 98.2° |
| C5 | C6 | O7 | H11 | 180.0° | 2.8° |
| C24 | C25 | C26 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C25 | C24 | C20 | N18 | 179.7° | 180.0° |
| C25 | C24 | C20 | C28 | 0.4° | 0.3° |
| C24 | C25 | C26 | H2 | 179.8° | 180.0° |
| C25 | C24 | C29 | H16 | 90.2° | 90.0° |
| C25 | C24 | C29 | H17 | 149.8° | 29.9° |
| C25 | C24 | C29 | H18 | 29.9° | 150.0° |
| C26 | C25 | C24 | C20 | 0.2° | 0.1° |
| C25 | C26 | C27 | H2 | 180.0° | 179.7° |
| C25 | C26 | C27 | C28 | 0.5° | 0.3° |
| C25 | C26 | C27 | H15 | 179.5° | 180.0° |
| C10 | C16 | C15 | H13 | 180.0° | 180.0° |
| C10 | C16 | C15 | C17 | 179.5° | 179.7° |
| C10 | C16 | C15 | C14 | 0.1° | 0.5° |
| C16 | C10 | C12 | C13 | 0.5° | 0.2° |
| C16 | C10 | C12 | H12 | 179.5° | 179.8° |
| C15 | C16 | C10 | C12 | 0.5° | 0.0° |
| C16 | C15 | C17 | C14 | 179.6° | 179.2° |
| C16 | C15 | C17 | N18 | 179.7° | 179.2° |
| C16 | C15 | C14 | C13 | 0.3° | 0.8° |
| C16 | C15 | C14 | N23 | 179.9° | 179.2° |
| C24 | C20 | N18 | C17 | 75.4° | 89.8° |
| C24 | C20 | N18 | C28 | 179.3° | 179.7° |
| C24 | C20 | N18 | C21 | 104.6° | 90.3° |
| C24 | C20 | C28 | C27 | 0.1° | 0.3° |
| C24 | C20 | C28 | C30 | 179.7° | 179.7° |
| C20 | C24 | C25 | H14 | 179.8° | 180.0° |
| C20 | C24 | C29 | H16 | 90.1° | 90.0° |
| C20 | C24 | C29 | H17 | 29.9° | 150.1° |
| C20 | C24 | C29 | H18 | 149.8° | 30.0° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.2° | 0.1° |
| C10 | C12 | C13 | H1 | 179.8° | 180.0° |
| C12 | C10 | C16 | H13 | 179.5° | 180.0° |
| C15 | C17 | N18 | C20 | 179.6° | 180.0° |
| C15 | C17 | N18 | C21 | 0.3° | 0.1° |
| C17 | C15 | C14 | C13 | 179.8° | 180.0° |
| C17 | C15 | C14 | N23 | 0.5° | 0.0° |
| C17 | C15 | C16 | H13 | 0.5° | 0.3° |
| N18 | C17 | C15 | C14 | 0.7° | 0.0° |
| C17 | N18 | C20 | C21 | 180.0° | 179.9° |
| C17 | N18 | C20 | C28 | 105.3° | 90.0° |
| C17 | N18 | C21 | N23 | 0.3° | 0.1° |
| C17 | N18 | C21 | O22 | 179.6° | 180.0° |
| C2 | C1 | C6 | H3 | 119.9° | 120.4° |
| C2 | C1 | C6 | H4 | 119.9° | 120.3° |
| C2 | C1 | C6 | O7 | 106.0° | 158.0° |
| C2 | C1 | H3 | H4 | 120.2° | 119.2° |
| C1 | C2 | H5 | H6 | 119.9° | 120.0° |
| C1 | C2 | C3 | H7 | 70.1° | 56.3° |
| C1 | C2 | C3 | H8 | 170.2° | 177.2° |
| C26 | C27 | C28 | C20 | 0.3° | 0.0° |
| C26 | C27 | C28 | H15 | 180.0° | 179.7° |
| C26 | C27 | C28 | C30 | 179.9° | 180.0° |
| C27 | C26 | C25 | H14 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 0.2° | 0.6° |
| C15 | C14 | C13 | N23 | 179.7° | 180.0° |
| C15 | C14 | N23 | C21 | 0.1° | 0.1° |
| C15 | C14 | N23 | C31 | 179.8° | 180.0° |
| C15 | C14 | C13 | H1 | 179.8° | 179.5° |
| C14 | C15 | C16 | H13 | 179.9° | 179.5° |
| C6 | C1 | H3 | H4 | 120.2° | 119.3° |
| C6 | C1 | C2 | H5 | 174.9° | 173.4° |
| C6 | C1 | C2 | H6 | 54.9° | 66.6° |
| C1 | C6 | O7 | H11 | 25.2° | 177.2° |
| O7 | C6 | C1 | H3 | 134.1° | 37.6° |
| O7 | C6 | C1 | H4 | 13.9° | 81.7° |
| N18 | C20 | C28 | C27 | 179.5° | 180.0° |
| N18 | C20 | C28 | C30 | 0.4° | 0.0° |
| C20 | N18 | C21 | N23 | 179.8° | 180.0° |
| C20 | N18 | C21 | O22 | 0.5° | 0.0° |
| C28 | C20 | N18 | C21 | 74.7° | 89.9° |
| C20 | C28 | C27 | C30 | 179.8° | 180.0° |
| C20 | C28 | C27 | H15 | 179.6° | 179.7° |
| C20 | C28 | C30 | H19 | 89.9° | 90.0° |
| C20 | C28 | C30 | H20 | 150.1° | 150.0° |
| C20 | C28 | C30 | H21 | 30.1° | 30.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | N23 | 179.9° | 179.5° |
| N18 | C21 | N23 | C14 | 0.5° | 0.1° |
| N18 | C21 | N23 | O22 | 179.3° | 179.9° |
| N18 | C21 | N23 | C31 | 179.8° | 180.0° |
| C13 | C14 | N23 | C21 | 179.6° | 180.0° |
| C13 | C14 | N23 | C31 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C14 | N23 | C21 | C31 | 179.7° | 179.9° |
| C14 | N23 | C21 | O22 | 179.8° | 180.0° |
| N23 | C14 | C13 | H1 | 0.1° | 0.5° |
| C14 | N23 | C31 | H22 | 180.0° | 180.0° |
| C14 | N23 | C31 | H23 | 60.0° | 60.0° |
| C14 | N23 | C31 | H24 | 60.0° | 60.0° |
| C28 | C27 | C26 | H2 | 179.5° | 180.0° |
| C27 | C28 | C30 | H19 | 89.9° | 90.0° |
| C27 | C28 | C30 | H20 | 30.1° | 30.1° |
| C27 | C28 | C30 | H21 | 150.1° | 150.0° |
| C30 | C28 | C27 | H15 | 0.2° | 0.3° |
| C28 | C30 | H19 | H20 | 120.0° | 120.0° |
| C28 | C30 | H19 | H21 | 120.0° | 120.0° |
| C28 | C30 | H20 | H21 | 120.0° | 119.9° |
| C21 | N23 | C31 | H22 | 0.3° | 0.0° |
| C21 | N23 | C31 | H23 | 120.3° | 120.0° |
| C21 | N23 | C31 | H24 | 119.7° | 120.0° |
| O22 | C21 | N23 | C31 | 0.5° | 0.0° |
| N23 | C31 | H22 | H23 | 120.0° | 120.0° |
| N23 | C31 | H22 | H24 | 120.0° | 120.0° |
| N23 | C31 | H23 | H24 | 120.0° | 120.0° |
| H1 | C13 | C12 | H12 | 0.2° | 0.0° |
| H2 | C26 | C25 | H14 | 0.2° | 0.0° |
| H2 | C26 | C27 | H15 | 0.5° | 0.3° |
| H3 | C1 | C2 | H5 | 65.2° | 66.1° |
| H3 | C1 | C2 | H6 | 174.9° | 53.9° |
| H4 | C1 | C2 | H5 | 55.0° | 53.1° |
| H4 | C1 | C2 | H6 | 65.0° | 173.1° |
| H5 | C2 | C3 | H7 | 49.9° | 63.7° |
| H5 | C2 | C3 | H8 | 69.8° | 57.1° |
| H6 | C2 | C3 | H7 | 169.9° | 176.2° |
| H6 | C2 | C3 | H8 | 50.2° | 62.9° |
| H16 | C29 | H17 | H18 | 120.0° | 120.0° |
| H19 | C30 | H20 | H21 | 120.0° | 120.0° |
| H22 | C31 | H23 | H24 | 120.0° | 120.0° |
