7LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.38Å | |
| O14 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.41Å | |
| C7 | C6 | doub | 1.33Å | 1.50Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.51Å | |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C13 | N12 | sing | 1.32Å | 1.40Å | Aromatic |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H9L | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H9M | sing | 1.08Å | 1.08Å | |
| N3 | H32 | sing | 1.01Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 122.0° | 120.1° |
| C17 | C18 | C19 | 117.8° | 120.1° |
| C18 | C17 | H17 | 119.0° | 120.0° |
| C17 | C18 | H18 | 121.1° | 119.9° |
| C17 | C16 | C15 | 120.3° | 119.9° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 119.0° | 120.0° |
| C18 | C19 | C20 | 117.1° | 120.1° |
| C19 | C18 | H18 | 121.1° | 120.0° |
| C18 | C19 | H19 | 121.5° | 119.9° |
| C16 | C15 | C20 | 112.1° | 119.9° |
| C16 | C15 | O14 | 113.6° | 120.1° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C19 | C20 | C15 | 126.6° | 120.0° |
| C20 | C19 | H19 | 121.4° | 120.0° |
| C19 | C20 | H20 | 116.7° | 120.0° |
| C20 | C15 | O14 | 128.2° | 120.0° |
| C15 | C20 | H20 | 116.7° | 120.0° |
| C15 | O14 | C10 | 119.9° | 118.0° |
| O14 | C10 | C9 | 131.4° | 120.4° |
| O14 | C10 | C11 | 109.2° | 120.4° |
| C9 | C10 | C11 | 109.3° | 119.2° |
| C10 | C9 | C8 | 126.8° | 118.3° |
| C10 | C9 | H9 | 116.6° | 120.9° |
| C10 | C11 | N12 | 123.9° | 121.0° |
| C10 | C11 | H9L | 118.0° | 119.5° |
| C9 | C8 | C7 | 114.9° | 120.5° |
| C9 | C8 | C13 | 117.7° | 118.9° |
| C8 | C9 | H9 | 116.6° | 120.8° |
| C8 | C7 | C6 | 119.2° | 120.0° |
| C7 | C8 | C13 | 127.4° | 120.6° |
| C8 | C7 | H7 | 120.4° | 120.0° |
| C7 | C6 | C5 | 127.2° | 120.0° |
| C7 | C6 | H6 | 116.4° | 120.0° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| C4 | N3 | C2 | 116.7° | 111.0° |
| N3 | C4 | H41 | 109.5° | 109.4° |
| N3 | C4 | H42 | 109.5° | 109.4° |
| N3 | C4 | H43 | 109.5° | 109.5° |
| C4 | N3 | H32 | 107.6° | 111.0° |
| N3 | C2 | C1 | 106.4° | 109.5° |
| N3 | C2 | C5 | 109.9° | 109.4° |
| C2 | N3 | H32 | 107.6° | 111.0° |
| N3 | C2 | H2 | 113.5° | 109.5° |
| C1 | C2 | C5 | 101.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H2 | 112.0° | 109.5° |
| C2 | C5 | C6 | 118.9° | 109.5° |
| C2 | C5 | H51 | 107.1° | 109.4° |
| C2 | C5 | H52 | 107.0° | 109.4° |
| C5 | C2 | H2 | 112.7° | 109.4° |
| C8 | C13 | N12 | 117.6° | 120.7° |
| C8 | C13 | H9M | 121.2° | 119.6° |
| C11 | N12 | C13 | 119.2° | 122.0° |
| N12 | C11 | H9L | 118.1° | 119.5° |
| C6 | C5 | H51 | 107.0° | 109.5° |
| C6 | C5 | H52 | 107.1° | 109.5° |
| C5 | C6 | H6 | 116.4° | 120.0° |
| N12 | C13 | H9M | 121.2° | 119.7° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.4° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 4.7° | 0.0° |
| C17 | C18 | C19 | C20 | 6.7° | 0.3° |
| C18 | C17 | C16 | H16 | 175.3° | 180.0° |
| C17 | C18 | C19 | H19 | 173.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 15.6° | 0.2° |
| C17 | C16 | C15 | O14 | 170.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 21.1° | 0.5° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | C19 | C20 | H20 | 158.9° | 180.0° |
| C16 | C15 | C20 | C19 | 25.0° | 0.5° |
| C16 | C15 | C20 | O14 | 150.4° | 179.8° |
| C16 | C15 | O14 | C10 | 145.6° | 101.3° |
| C15 | C16 | C17 | H17 | 175.4° | 180.0° |
| C16 | C15 | C20 | H20 | 155.0° | 180.0° |
| C19 | C20 | C15 | H20 | 180.0° | 179.5° |
| C19 | C20 | C15 | O14 | 175.4° | 179.8° |
| C20 | C19 | C18 | H18 | 173.3° | 179.8° |
| C20 | C15 | O14 | C10 | 4.5° | 78.9° |
| C20 | C15 | C16 | H16 | 164.4° | 179.8° |
| C15 | C20 | C19 | H19 | 158.9° | 179.8° |
| C15 | O14 | C10 | C9 | 5.4° | 4.4° |
| C15 | O14 | C10 | C11 | 135.2° | 175.6° |
| O14 | C15 | C16 | H16 | 9.4° | 0.0° |
| O14 | C15 | C20 | H20 | 4.6° | 0.3° |
| O14 | C10 | C9 | C11 | 140.5° | 180.0° |
| O14 | C10 | C9 | C8 | 169.2° | 180.0° |
| O14 | C10 | C11 | N12 | 170.7° | 180.0° |
| O14 | C10 | C11 | H9L | 9.3° | 0.3° |
| O14 | C10 | C9 | H9 | 10.7° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 160.4° | 179.7° |
| C10 | C9 | C8 | C13 | 21.1° | 0.2° |
| C9 | C10 | C11 | N12 | 21.1° | 0.0° |
| C9 | C10 | C11 | H9L | 158.9° | 179.7° |
| C11 | C10 | C9 | C8 | 28.7° | 0.0° |
| C10 | C11 | N12 | H9L | 180.0° | 179.7° |
| C10 | C11 | N12 | C13 | 7.3° | 0.3° |
| C11 | C10 | C9 | H9 | 151.3° | 179.7° |
| C9 | C8 | C7 | C13 | 178.3° | 179.5° |
| C9 | C8 | C7 | C6 | 177.7° | 179.5° |
| C9 | C8 | C13 | N12 | 3.0° | 0.5° |
| C9 | C8 | C7 | H7 | 2.3° | 0.5° |
| C9 | C8 | C13 | H9M | 177.0° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C7 | C8 | C13 | N12 | 178.7° | 180.0° |
| C8 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 19.6° | 0.5° |
| C7 | C8 | C13 | H9M | 1.3° | 0.5° |
| C7 | C6 | C5 | C2 | 40.1° | 125.0° |
| C6 | C7 | C8 | C13 | 4.0° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H51 | 81.3° | 115.0° |
| C7 | C6 | C5 | H52 | 161.4° | 5.0° |
| C4 | N3 | C2 | H32 | 121.0° | 124.0° |
| C4 | N3 | C2 | C1 | 61.9° | 85.0° |
| C4 | N3 | C2 | C5 | 171.1° | 154.9° |
| N3 | C4 | H41 | H42 | 120.0° | 119.9° |
| N3 | C4 | H41 | H43 | 120.0° | 120.0° |
| N3 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | N3 | C2 | H2 | 61.7° | 35.0° |
| N3 | C2 | C1 | C5 | 115.0° | 120.0° |
| N3 | C2 | C1 | H2 | 124.6° | 120.1° |
| N3 | C2 | C5 | H2 | 127.7° | 120.0° |
| N3 | C2 | C5 | C6 | 40.5° | 65.0° |
| C2 | N3 | C4 | H41 | 180.0° | 180.0° |
| C2 | N3 | C4 | H42 | 60.0° | 60.0° |
| C2 | N3 | C4 | H43 | 60.0° | 60.0° |
| N3 | C2 | C5 | H51 | 161.8° | 55.0° |
| N3 | C2 | C5 | H52 | 80.9° | 174.9° |
| N3 | C2 | C1 | H11 | 180.0° | 179.9° |
| N3 | C2 | C1 | H12 | 60.0° | 60.0° |
| N3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C1 | C2 | C5 | H2 | 120.0° | 120.0° |
| C1 | C2 | C5 | C6 | 152.8° | 175.0° |
| C1 | C2 | C5 | H51 | 85.8° | 65.0° |
| C1 | C2 | C5 | H52 | 31.5° | 54.9° |
| C1 | C2 | N3 | H32 | 59.1° | 39.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C5 | C6 | H51 | 121.4° | 120.0° |
| C2 | C5 | C6 | H52 | 121.3° | 120.0° |
| C2 | C5 | H51 | H52 | 115.7° | 119.9° |
| C2 | C5 | C6 | H6 | 139.9° | 55.0° |
| C5 | C2 | N3 | H32 | 50.1° | 81.1° |
| C5 | C2 | C1 | H11 | 65.0° | 60.0° |
| C5 | C2 | C1 | H12 | 175.0° | 180.0° |
| C5 | C2 | C1 | H13 | 54.9° | 60.0° |
| C8 | C13 | N12 | C11 | 2.7° | 0.5° |
| C8 | C13 | N12 | H9M | 180.0° | 179.5° |
| C13 | C8 | C7 | H7 | 176.0° | 180.0° |
| C13 | C8 | C9 | H9 | 158.9° | 180.0° |
| C11 | N12 | C13 | H9M | 177.2° | 180.0° |
| C6 | C5 | H51 | H52 | 115.7° | 120.1° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C6 | C5 | C2 | H2 | 87.2° | 55.0° |
| C13 | N12 | C11 | H9L | 172.7° | 180.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.1° |
| H41 | C4 | N3 | H32 | 59.0° | 56.0° |
| H42 | C4 | N3 | H32 | 61.1° | 64.0° |
| H43 | C4 | N3 | H32 | 179.0° | 176.0° |
| H51 | C5 | C6 | H6 | 98.7° | 65.0° |
| H51 | C5 | C2 | H2 | 34.1° | 175.0° |
| H52 | C5 | C6 | H6 | 18.6° | 175.0° |
| H52 | C5 | C2 | H2 | 151.4° | 65.0° |
| H6 | C6 | C7 | H7 | 179.9° | 180.0° |
| H32 | N3 | C2 | H2 | 177.3° | 159.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H2 | 55.4° | 60.0° |
| H12 | C1 | C2 | H2 | 64.6° | 60.1° |
| H13 | C1 | C2 | H2 | 175.4° | 180.0° |
| H16 | C16 | C17 | H17 | 4.7° | 0.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H18 | C18 | C19 | H19 | 6.7° | 0.0° |
| H19 | C19 | C20 | H20 | 21.1° | 0.3° |
