3VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| CL1 | C7 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.39Å | |
| C1 | C13 | sing | 1.51Å | 1.53Å | |
| C25 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | N28 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| N14 | C16 | sing | 1.38Å | 1.34Å | |
| C27 | N28 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | N19 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.33Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| N22 | C23 | doub | 1.30Å | 1.33Å | Aromatic |
| N17 | C20 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N24 | sing | 1.37Å | 1.32Å | Aromatic |
| C23 | N24 | sing | 1.36Å | 1.34Å | Aromatic |
| C30 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.3° | 121.1° |
| C8 | C9 | C10 | 119.8° | 120.9° |
| C9 | C8 | H7 | 119.9° | 119.5° |
| C8 | C9 | H8 | 120.1° | 119.5° |
| C8 | C7 | CL1 | 118.7° | 120.1° |
| C8 | C7 | C6 | 119.9° | 119.7° |
| C7 | C8 | H7 | 119.9° | 119.5° |
| CL1 | C7 | C6 | 121.4° | 120.2° |
| C9 | C10 | C5 | 120.3° | 119.7° |
| C10 | C9 | H8 | 120.1° | 119.6° |
| C9 | C10 | H9 | 119.8° | 120.1° |
| C7 | C6 | C5 | 119.7° | 119.1° |
| C7 | C6 | N3 | 120.2° | 120.9° |
| C10 | C5 | C6 | 120.0° | 119.6° |
| C10 | C5 | C4 | 120.0° | 121.2° |
| C5 | C10 | H9 | 119.8° | 120.2° |
| C5 | C6 | N3 | 120.1° | 119.9° |
| C6 | C5 | C4 | 120.0° | 119.2° |
| C6 | N3 | C2 | 121.9° | 121.2° |
| C5 | C4 | C1 | 118.4° | 118.3° |
| C5 | C4 | H10 | 120.8° | 120.8° |
| N3 | C2 | C1 | 120.2° | 121.5° |
| N3 | C2 | C11 | 117.5° | 119.2° |
| C4 | C1 | C2 | 119.3° | 119.9° |
| C4 | C1 | C13 | 119.1° | 120.1° |
| C1 | C4 | H10 | 120.8° | 120.9° |
| C1 | C2 | C11 | 122.2° | 119.3° |
| C2 | C1 | C13 | 121.6° | 120.1° |
| C2 | C11 | C25 | 116.0° | 120.5° |
| C2 | C11 | C29 | 124.6° | 120.6° |
| C1 | C13 | C15 | 105.4° | 109.5° |
| C1 | C13 | N14 | 112.7° | 109.5° |
| C1 | C13 | H11 | 109.4° | 109.5° |
| C11 | C25 | C26 | 118.5° | 118.3° |
| C25 | C11 | C29 | 119.4° | 118.9° |
| C11 | C25 | H6 | 120.8° | 120.9° |
| C25 | C26 | C27 | 119.8° | 119.2° |
| C25 | C26 | H5 | 120.1° | 120.3° |
| C26 | C25 | H6 | 120.7° | 120.8° |
| C11 | C29 | C30 | 123.0° | 119.7° |
| C11 | C29 | N28 | 119.8° | 120.6° |
| C26 | C27 | N28 | 120.4° | 121.1° |
| C26 | C27 | H4 | 119.8° | 119.4° |
| C27 | C26 | H5 | 120.1° | 120.4° |
| C30 | C29 | N28 | 117.2° | 119.7° |
| C29 | C30 | H1 | 109.5° | 109.5° |
| C29 | C30 | H2 | 109.4° | 109.5° |
| C29 | C30 | H3 | 109.5° | 109.5° |
| C29 | N28 | C27 | 122.1° | 121.9° |
| C15 | C13 | N14 | 109.6° | 109.5° |
| C15 | C13 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.4° |
| C13 | C15 | H13 | 109.4° | 109.5° |
| C13 | C15 | H14 | 109.4° | 109.5° |
| C13 | N14 | C16 | 125.1° | 120.0° |
| N14 | C13 | H11 | 110.1° | 109.5° |
| C13 | N14 | H15 | 105.4° | 120.0° |
| N14 | C16 | N19 | 122.0° | 120.8° |
| N14 | C16 | C21 | 120.1° | 120.8° |
| C16 | N14 | H15 | 105.4° | 120.0° |
| N28 | C27 | H4 | 119.8° | 119.5° |
| N19 | C16 | C21 | 117.9° | 118.4° |
| C16 | N19 | C18 | 121.2° | 121.2° |
| C16 | C21 | N22 | 133.2° | 134.7° |
| C16 | C21 | C20 | 119.3° | 118.1° |
| N19 | C18 | N17 | 122.2° | 122.5° |
| N19 | C18 | H19 | 118.9° | 118.8° |
| C18 | N17 | C20 | 119.2° | 120.6° |
| N17 | C18 | H19 | 118.9° | 118.8° |
| N22 | C21 | C20 | 107.5° | 107.2° |
| C21 | N22 | C23 | 107.7° | 109.4° |
| C21 | C20 | N17 | 120.3° | 119.1° |
| C21 | C20 | N24 | 107.1° | 106.0° |
| N22 | C23 | N24 | 109.3° | 110.0° |
| N22 | C23 | H17 | 125.3° | 125.0° |
| N17 | C20 | N24 | 132.6° | 134.9° |
| C20 | N24 | C23 | 108.3° | 107.4° |
| C20 | N24 | H18 | 125.8° | 126.3° |
| N24 | C23 | H17 | 125.3° | 125.0° |
| C23 | N24 | H18 | 125.8° | 126.3° |
| H1 | C30 | H2 | 109.5° | 109.4° |
| H1 | C30 | H3 | 109.5° | 109.4° |
| H2 | C30 | H3 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | CL1 | 179.4° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C8 | C9 | C10 | C5 | 0.4° | 0.1° |
| C8 | C9 | C10 | H9 | 179.5° | 180.0° |
| C8 | C7 | CL1 | C6 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | N3 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| CL1 | C7 | C6 | C5 | 179.3° | 180.0° |
| CL1 | C7 | C6 | N3 | 0.6° | 0.0° |
| CL1 | C7 | C8 | H7 | 0.6° | 0.0° |
| C9 | C10 | C5 | H9 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.3° | 0.1° |
| C9 | C10 | C5 | C4 | 179.8° | 179.9° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | N3 | C2 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 179.6° | 180.0° |
| C10 | C5 | C6 | C4 | 180.0° | 180.0° |
| C10 | C5 | C6 | N3 | 179.9° | 180.0° |
| C10 | C5 | C4 | C1 | 179.4° | 180.0° |
| C5 | C10 | C9 | H8 | 179.6° | 180.0° |
| C10 | C5 | C4 | H10 | 0.6° | 0.0° |
| C5 | C6 | N3 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | C1 | 0.6° | 0.0° |
| C6 | C5 | C10 | H9 | 179.7° | 180.0° |
| C6 | C5 | C4 | H10 | 179.4° | 180.0° |
| N3 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | N3 | C2 | C1 | 0.6° | 0.0° |
| C6 | N3 | C2 | C11 | 178.4° | 179.7° |
| C5 | C4 | C1 | H10 | 180.0° | 180.0° |
| C5 | C4 | C1 | C2 | 0.5° | 0.0° |
| C5 | C4 | C1 | C13 | 179.7° | 179.7° |
| C4 | C5 | C10 | H9 | 0.3° | 0.0° |
| N3 | C2 | C1 | C4 | 0.1° | 0.0° |
| N3 | C2 | C1 | C11 | 177.7° | 179.8° |
| N3 | C2 | C1 | C13 | 179.1° | 179.7° |
| N3 | C2 | C11 | C25 | 87.5° | 122.1° |
| N3 | C2 | C11 | C29 | 92.9° | 57.3° |
| C4 | C1 | C2 | C13 | 179.2° | 179.7° |
| C4 | C1 | C2 | C11 | 177.8° | 179.7° |
| C4 | C1 | C13 | C15 | 88.2° | 14.6° |
| C4 | C1 | C13 | N14 | 31.4° | 105.4° |
| C4 | C1 | C13 | H11 | 154.2° | 134.6° |
| C1 | C2 | C11 | C25 | 90.2° | 57.7° |
| C1 | C2 | C11 | C29 | 89.4° | 122.9° |
| C2 | C1 | C13 | C15 | 91.0° | 165.1° |
| C2 | C1 | C13 | N14 | 149.5° | 74.9° |
| C2 | C1 | C4 | H10 | 179.5° | 180.0° |
| C2 | C1 | C13 | H11 | 26.6° | 45.1° |
| C11 | C2 | C1 | C13 | 1.4° | 0.1° |
| C2 | C11 | C25 | C29 | 179.6° | 179.4° |
| C2 | C11 | C25 | C26 | 179.4° | 180.0° |
| C2 | C11 | C29 | C30 | 0.7° | 0.3° |
| C2 | C11 | C29 | N28 | 179.8° | 179.9° |
| C2 | C11 | C25 | H6 | 0.6° | 0.5° |
| C1 | C13 | C15 | N14 | 121.6° | 120.0° |
| C1 | C13 | C15 | H11 | 117.6° | 120.0° |
| C1 | C13 | N14 | H11 | 122.5° | 120.0° |
| C1 | C13 | N14 | C16 | 72.8° | 153.7° |
| C13 | C1 | C4 | H10 | 0.3° | 0.4° |
| C1 | C13 | C15 | H12 | 180.0° | 60.0° |
| C1 | C13 | C15 | H13 | 60.0° | 180.0° |
| C1 | C13 | C15 | H14 | 60.0° | 60.0° |
| C1 | C13 | N14 | H15 | 49.3° | 26.4° |
| C11 | C25 | C26 | H6 | 180.0° | 179.4° |
| C11 | C25 | C26 | C27 | 0.7° | 0.3° |
| C25 | C11 | C29 | C30 | 179.7° | 179.7° |
| C25 | C11 | C29 | N28 | 0.2° | 0.6° |
| C11 | C25 | C26 | H5 | 179.3° | 179.8° |
| C26 | C25 | C11 | C29 | 0.2° | 0.6° |
| C25 | C26 | C27 | H5 | 180.0° | 179.9° |
| C25 | C26 | C27 | N28 | 0.7° | 0.0° |
| C25 | C26 | C27 | H4 | 179.3° | 180.0° |
| C11 | C29 | C30 | N28 | 179.5° | 179.6° |
| C11 | C29 | N28 | C27 | 0.2° | 0.4° |
| C11 | C29 | C30 | H1 | 179.5° | 92.2° |
| C11 | C29 | C30 | H2 | 59.5° | 27.8° |
| C11 | C29 | C30 | H3 | 60.5° | 147.8° |
| C29 | C11 | C25 | H6 | 179.8° | 180.0° |
| C26 | C27 | N28 | C29 | 0.2° | 0.0° |
| C26 | C27 | N28 | H4 | 180.0° | 180.0° |
| C27 | C26 | C25 | H6 | 179.4° | 179.7° |
| C30 | C29 | N28 | C27 | 179.7° | 180.0° |
| C29 | C30 | H1 | H2 | 120.0° | 120.0° |
| C29 | C30 | H1 | H3 | 120.0° | 120.1° |
| C29 | C30 | H2 | H3 | 120.0° | 120.1° |
| N28 | C29 | C30 | H1 | 0.0° | 88.2° |
| N28 | C29 | C30 | H2 | 120.0° | 151.9° |
| N28 | C29 | C30 | H3 | 120.0° | 31.8° |
| C29 | N28 | C27 | H4 | 179.8° | 179.9° |
| C15 | C13 | N14 | H11 | 120.5° | 120.0° |
| C15 | C13 | N14 | C16 | 170.1° | 86.3° |
| C13 | C15 | H12 | H13 | 120.0° | 120.0° |
| C13 | C15 | H12 | H14 | 120.0° | 120.0° |
| C13 | C15 | H13 | H14 | 120.0° | 120.0° |
| C15 | C13 | N14 | H15 | 67.8° | 93.6° |
| C13 | N14 | C16 | H15 | 122.1° | 179.9° |
| C13 | N14 | C16 | N19 | 2.0° | 0.1° |
| C13 | N14 | C16 | C21 | 178.3° | 179.7° |
| N14 | C13 | C15 | H12 | 58.5° | 180.0° |
| N14 | C13 | C15 | H13 | 61.6° | 60.0° |
| N14 | C13 | C15 | H14 | 178.5° | 60.0° |
| N14 | C16 | N19 | C21 | 179.7° | 179.8° |
| N14 | C16 | N19 | C18 | 179.8° | 179.8° |
| N14 | C16 | C21 | N22 | 0.3° | 0.0° |
| N14 | C16 | C21 | C20 | 179.5° | 180.0° |
| C16 | N14 | C13 | H11 | 49.6° | 33.7° |
| N28 | C27 | C26 | H5 | 179.3° | 179.9° |
| C16 | N19 | C18 | N17 | 0.3° | 0.4° |
| N19 | C16 | C21 | N22 | 180.0° | 179.8° |
| N19 | C16 | C21 | C20 | 0.3° | 0.2° |
| N19 | C16 | N14 | H15 | 124.1° | 180.0° |
| C16 | N19 | C18 | H19 | 179.7° | 179.8° |
| C21 | C16 | N19 | C18 | 0.1° | 0.4° |
| C16 | C21 | N22 | C20 | 179.8° | 180.0° |
| C16 | C21 | N22 | C23 | 179.8° | 180.0° |
| C16 | C21 | C20 | N17 | 0.5° | 0.0° |
| C16 | C21 | C20 | N24 | 179.8° | 180.0° |
| C21 | C16 | N14 | H15 | 56.2° | 0.2° |
| N19 | C18 | N17 | H19 | 180.0° | 179.8° |
| N19 | C18 | N17 | C20 | 0.0° | 0.2° |
| C18 | N17 | C20 | C21 | 0.4° | 0.0° |
| C18 | N17 | C20 | N24 | 179.4° | 180.0° |
| N22 | C21 | C20 | N17 | 179.7° | 180.0° |
| N22 | C21 | C20 | N24 | 0.4° | 0.0° |
| C21 | N22 | C23 | N24 | 0.2° | 0.0° |
| C21 | N22 | C23 | H17 | 179.8° | 180.0° |
| C20 | C21 | N22 | C23 | 0.4° | 0.0° |
| C21 | C20 | N17 | N24 | 179.0° | 179.9° |
| C21 | C20 | N24 | C23 | 0.2° | 0.0° |
| C21 | C20 | N24 | H18 | 179.7° | 180.0° |
| N22 | C23 | N24 | C20 | 0.0° | 0.0° |
| N22 | C23 | N24 | H17 | 180.0° | 179.9° |
| N22 | C23 | N24 | H18 | 180.0° | 180.0° |
| N17 | C20 | N24 | C23 | 179.4° | 180.0° |
| N17 | C20 | N24 | H18 | 0.6° | 0.0° |
| C20 | N17 | C18 | H19 | 180.0° | 180.0° |
| C20 | N24 | C23 | H18 | 180.0° | 180.0° |
| C20 | N24 | C23 | H17 | 180.0° | 180.0° |
| H1 | C30 | H2 | H3 | 120.0° | 119.9° |
| H4 | C27 | C26 | H5 | 0.7° | 0.0° |
| H5 | C26 | C25 | H6 | 0.6° | 0.3° |
| H7 | C8 | C9 | H8 | 0.1° | 0.1° |
| H8 | C9 | C10 | H9 | 0.4° | 0.1° |
| H11 | C13 | C15 | H12 | 62.4° | 60.0° |
| H11 | C13 | C15 | H13 | 177.6° | 60.0° |
| H11 | C13 | C15 | H14 | 57.6° | 180.0° |
| H11 | C13 | N14 | H15 | 171.7° | 146.4° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H17 | C23 | N24 | H18 | 0.0° | 0.0° |
