VOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | sing | 1.40Å | 1.42Å | |
| N14 | C2 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | N24 | doub | 1.34Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| N24 | C23 | sing | 1.31Å | 1.32Å | Aromatic |
| C19 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | O5 | doub | 1.21Å | 1.23Å | |
| C4 | N6 | sing | 1.35Å | 1.36Å | |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| N6 | C7 | sing | 1.40Å | 1.41Å | |
| C21 | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C28 | sing | 1.50Å | 1.51Å | |
| C22 | C25 | sing | 1.51Å | 1.51Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | O26 | sing | 1.43Å | 1.44Å | |
| O26 | C27 | sing | 1.43Å | 1.44Å | |
| C12 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | CL13 | sing | 1.74Å | 1.74Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N14 | 110.4° | 109.4° |
| C1 | C2 | C4 | 108.7° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H3 | 106.9° | 109.5° |
| C15 | N14 | C2 | 121.5° | 120.0° |
| N14 | C15 | C16 | 117.5° | 119.7° |
| N14 | C15 | C20 | 123.6° | 119.7° |
| C15 | N14 | H18 | 106.4° | 120.0° |
| N14 | C2 | C4 | 115.8° | 109.4° |
| N14 | C2 | H3 | 107.5° | 109.5° |
| C2 | N14 | H18 | 106.4° | 120.0° |
| C17 | C16 | C15 | 121.6° | 121.0° |
| C16 | C17 | C18 | 121.0° | 119.9° |
| C17 | C16 | H8 | 119.2° | 119.4° |
| C16 | C17 | H9 | 119.5° | 120.1° |
| C16 | C15 | C20 | 118.9° | 120.6° |
| C15 | C16 | H8 | 119.2° | 119.6° |
| C17 | C18 | N24 | 120.6° | 121.0° |
| C17 | C18 | C19 | 118.8° | 119.3° |
| C18 | C17 | H9 | 119.5° | 120.0° |
| C15 | C20 | C19 | 120.9° | 119.5° |
| C15 | C20 | H10 | 119.6° | 120.3° |
| C2 | C4 | O5 | 121.4° | 120.0° |
| C2 | C4 | N6 | 115.6° | 119.9° |
| C4 | C2 | H3 | 107.0° | 109.5° |
| C20 | C19 | C18 | 118.8° | 119.7° |
| C20 | C19 | C21 | 123.0° | 121.3° |
| C19 | C20 | H10 | 119.6° | 120.2° |
| N24 | C18 | C19 | 120.5° | 119.7° |
| C18 | N24 | C23 | 120.9° | 121.4° |
| C18 | C19 | C21 | 118.1° | 119.0° |
| N24 | C23 | C22 | 122.0° | 122.0° |
| N24 | C23 | H11 | 119.0° | 119.1° |
| C19 | C21 | C22 | 118.6° | 118.5° |
| C19 | C21 | C28 | 120.6° | 119.7° |
| O5 | C4 | N6 | 123.0° | 120.0° |
| C4 | N6 | C7 | 127.4° | 120.0° |
| C4 | N6 | H19 | 116.3° | 120.1° |
| C23 | C22 | C21 | 119.7° | 119.5° |
| C23 | C22 | C25 | 118.2° | 119.0° |
| C22 | C23 | H11 | 119.0° | 119.0° |
| N6 | C7 | C12 | 125.2° | 120.5° |
| N6 | C7 | C8 | 117.3° | 120.4° |
| C7 | N6 | H19 | 116.3° | 119.9° |
| C22 | C21 | C28 | 120.7° | 121.9° |
| C21 | C22 | C25 | 122.1° | 121.5° |
| C21 | C28 | C27 | 111.6° | 109.8° |
| C21 | C28 | H17 | 109.0° | 109.4° |
| C21 | C28 | H16 | 108.9° | 109.4° |
| C22 | C25 | O26 | 111.4° | 110.3° |
| C22 | C25 | H13 | 109.0° | 109.3° |
| C22 | C25 | H12 | 109.0° | 109.3° |
| C28 | C27 | O26 | 111.1° | 108.4° |
| C28 | C27 | H14 | 109.1° | 109.7° |
| C28 | C27 | H15 | 109.1° | 109.7° |
| C27 | C28 | H17 | 108.9° | 109.4° |
| C27 | C28 | H16 | 109.0° | 109.4° |
| C12 | C7 | C8 | 117.5° | 119.1° |
| C7 | C12 | N11 | 121.0° | 120.7° |
| C7 | C12 | H4 | 119.5° | 119.7° |
| C7 | C8 | C9 | 119.6° | 118.4° |
| C7 | C8 | H1 | 120.2° | 120.9° |
| C25 | O26 | C27 | 111.9° | 113.2° |
| O26 | C25 | H13 | 109.0° | 109.4° |
| O26 | C25 | H12 | 109.0° | 109.4° |
| O26 | C27 | H14 | 109.1° | 109.7° |
| O26 | C27 | H15 | 109.0° | 109.7° |
| C12 | N11 | C10 | 122.4° | 121.8° |
| N11 | C12 | H4 | 119.5° | 119.7° |
| C8 | C9 | C10 | 119.6° | 119.2° |
| C9 | C8 | H1 | 120.2° | 120.7° |
| C8 | C9 | H2 | 120.2° | 120.4° |
| N11 | C10 | C9 | 119.8° | 120.9° |
| N11 | C10 | CL13 | 120.2° | 119.5° |
| C9 | C10 | CL13 | 120.1° | 119.6° |
| C10 | C9 | H2 | 120.2° | 120.4° |
| H7 | C1 | H6 | 109.5° | 109.5° |
| H7 | C1 | H5 | 109.5° | 109.5° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H13 | C25 | H12 | 109.5° | 109.2° |
| H14 | C27 | H15 | 109.5° | 109.7° |
| H17 | C28 | H16 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N14 | C15 | 169.5° | 85.0° |
| C1 | C2 | N14 | C4 | 124.1° | 120.0° |
| C1 | C2 | N14 | H3 | 116.2° | 120.0° |
| C1 | C2 | C4 | H3 | 115.1° | 120.1° |
| C1 | C2 | C4 | O5 | 104.0° | 120.0° |
| C1 | C2 | C4 | N6 | 75.8° | 59.7° |
| C2 | C1 | H7 | H6 | 120.0° | 119.9° |
| C2 | C1 | H7 | H5 | 120.0° | 120.0° |
| C2 | C1 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | N14 | H18 | 47.8° | 95.0° |
| C15 | N14 | C2 | H18 | 121.7° | 180.0° |
| N14 | C15 | C16 | C17 | 179.9° | 179.7° |
| N14 | C15 | C16 | C20 | 179.6° | 179.7° |
| C15 | N14 | C2 | C4 | 66.4° | 155.0° |
| N14 | C15 | C20 | C19 | 177.5° | 179.7° |
| N14 | C15 | C16 | H8 | 0.1° | 0.2° |
| C15 | N14 | C2 | H3 | 53.2° | 35.0° |
| N14 | C15 | C20 | H10 | 2.4° | 0.3° |
| C2 | N14 | C15 | C16 | 157.3° | 0.2° |
| C2 | N14 | C15 | C20 | 22.3° | 180.0° |
| N14 | C2 | C4 | H3 | 119.9° | 120.0° |
| N14 | C2 | C4 | O5 | 21.0° | 0.0° |
| N14 | C2 | C4 | N6 | 159.2° | 179.7° |
| N14 | C2 | C1 | H7 | 180.0° | 60.0° |
| N14 | C2 | C1 | H6 | 60.0° | 180.0° |
| N14 | C2 | C1 | H5 | 60.0° | 60.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.3° | 0.0° |
| C16 | C17 | C18 | N24 | 177.6° | 180.0° |
| C16 | C17 | C18 | C19 | 2.7° | 0.1° |
| C15 | C16 | C17 | C18 | 2.7° | 0.0° |
| C16 | C15 | C20 | C19 | 2.1° | 0.0° |
| C15 | C16 | C17 | H9 | 177.3° | 180.0° |
| C16 | C15 | C20 | H10 | 177.9° | 179.9° |
| C16 | C15 | N14 | H18 | 81.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C17 | C18 | N24 | C19 | 179.7° | 179.9° |
| C17 | C18 | N24 | C23 | 177.4° | 179.9° |
| C17 | C18 | C19 | C21 | 179.8° | 179.9° |
| C18 | C17 | C16 | H8 | 177.3° | 180.0° |
| C15 | C20 | C19 | H10 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 2.0° | 0.1° |
| C15 | C20 | C19 | C21 | 177.8° | 179.9° |
| C20 | C15 | C16 | H8 | 179.7° | 180.0° |
| C20 | C15 | N14 | H18 | 99.4° | 0.0° |
| C2 | C4 | O5 | N6 | 179.8° | 179.7° |
| C2 | C4 | N6 | C7 | 178.5° | 175.0° |
| C4 | C2 | C1 | H7 | 51.9° | 59.9° |
| C4 | C2 | C1 | H6 | 171.9° | 60.0° |
| C4 | C2 | C1 | H5 | 68.1° | 180.0° |
| C4 | C2 | N14 | H18 | 171.9° | 25.0° |
| C2 | C4 | N6 | H19 | 1.5° | 5.0° |
| C20 | C19 | C18 | N24 | 179.9° | 180.0° |
| C20 | C19 | C18 | C21 | 179.8° | 180.0° |
| C20 | C19 | C21 | C22 | 177.9° | 179.8° |
| C20 | C19 | C21 | C28 | 0.4° | 0.5° |
| N24 | C18 | C19 | C21 | 0.1° | 0.0° |
| C18 | N24 | C23 | C22 | 3.6° | 0.1° |
| N24 | C18 | C17 | H9 | 2.4° | 0.1° |
| C18 | N24 | C23 | H11 | 176.4° | 180.0° |
| C19 | C18 | N24 | C23 | 2.9° | 0.2° |
| C18 | C19 | C21 | C22 | 1.9° | 0.2° |
| C18 | C19 | C21 | C28 | 179.4° | 179.5° |
| C19 | C18 | C17 | H9 | 177.3° | 180.0° |
| C18 | C19 | C20 | H10 | 178.0° | 179.9° |
| N24 | C23 | C22 | H11 | 180.0° | 179.9° |
| N24 | C23 | C22 | C21 | 1.4° | 0.1° |
| N24 | C23 | C22 | C25 | 178.1° | 179.8° |
| C19 | C21 | C22 | C23 | 1.3° | 0.3° |
| C19 | C21 | C22 | C28 | 177.5° | 179.7° |
| C19 | C21 | C22 | C25 | 179.1° | 179.6° |
| C19 | C21 | C28 | C27 | 167.7° | 163.5° |
| C21 | C19 | C20 | H10 | 2.2° | 0.1° |
| C19 | C21 | C28 | H17 | 72.0° | 76.4° |
| C19 | C21 | C28 | H16 | 47.4° | 43.4° |
| O5 | C4 | N6 | C7 | 1.8° | 4.7° |
| O5 | C4 | C2 | H3 | 140.9° | 120.0° |
| O5 | C4 | N6 | H19 | 178.2° | 175.3° |
| C4 | N6 | C7 | H19 | 180.0° | 179.9° |
| C4 | N6 | C7 | C12 | 4.2° | 145.1° |
| C4 | N6 | C7 | C8 | 177.8° | 35.2° |
| N6 | C4 | C2 | H3 | 39.3° | 60.3° |
| C23 | C22 | C21 | C25 | 179.5° | 179.9° |
| C23 | C22 | C21 | C28 | 178.8° | 179.5° |
| C23 | C22 | C25 | O26 | 160.7° | 163.8° |
| C23 | C22 | C25 | H13 | 79.0° | 75.9° |
| C23 | C22 | C25 | H12 | 40.4° | 43.5° |
| N6 | C7 | C12 | C8 | 177.9° | 179.8° |
| N6 | C7 | C12 | N11 | 178.6° | 179.7° |
| N6 | C7 | C8 | C9 | 178.8° | 179.7° |
| N6 | C7 | C8 | H1 | 1.2° | 0.2° |
| N6 | C7 | C12 | H4 | 1.4° | 0.2° |
| C22 | C21 | C28 | C27 | 9.7° | 16.8° |
| C21 | C22 | C25 | O26 | 18.8° | 16.3° |
| C21 | C22 | C23 | H11 | 178.6° | 179.8° |
| C21 | C22 | C25 | H13 | 101.4° | 104.0° |
| C21 | C22 | C25 | H12 | 139.1° | 136.6° |
| C22 | C21 | C28 | H17 | 110.6° | 103.3° |
| C22 | C21 | C28 | H16 | 130.1° | 136.9° |
| C28 | C21 | C22 | C25 | 1.7° | 0.6° |
| C21 | C28 | C27 | H17 | 120.3° | 120.1° |
| C21 | C28 | C27 | H16 | 120.3° | 120.1° |
| C21 | C28 | C27 | O26 | 42.1° | 48.6° |
| C21 | C28 | C27 | H14 | 162.3° | 168.3° |
| C21 | C28 | C27 | H15 | 78.2° | 71.2° |
| C21 | C28 | H17 | H16 | 119.0° | 119.9° |
| C22 | C25 | O26 | H13 | 120.3° | 120.2° |
| C22 | C25 | O26 | H12 | 120.3° | 120.3° |
| C22 | C25 | O26 | C27 | 52.5° | 51.7° |
| C25 | C22 | C23 | H11 | 1.9° | 0.3° |
| C22 | C25 | H13 | H12 | 119.1° | 119.5° |
| C28 | C27 | O26 | C25 | 65.9° | 69.9° |
| C28 | C27 | O26 | H14 | 120.3° | 119.7° |
| C28 | C27 | O26 | H15 | 120.3° | 119.7° |
| C28 | C27 | H14 | H15 | 119.3° | 120.5° |
| C27 | C28 | H17 | H16 | 119.1° | 119.8° |
| C7 | C12 | N11 | H4 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | C12 | N11 | C10 | 0.0° | 0.1° |
| C12 | C7 | C8 | H1 | 179.3° | 180.0° |
| C12 | C7 | N6 | H19 | 175.8° | 35.0° |
| C8 | C7 | C12 | N11 | 0.7° | 0.1° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C8 | C7 | C12 | H4 | 179.3° | 180.0° |
| C8 | C7 | N6 | H19 | 2.1° | 144.8° |
| O26 | C25 | H13 | H12 | 119.2° | 119.6° |
| C25 | O26 | C27 | H14 | 173.8° | 170.3° |
| C25 | O26 | C27 | H15 | 54.4° | 49.8° |
| C27 | O26 | C25 | H13 | 67.7° | 68.5° |
| C27 | O26 | C25 | H12 | 172.8° | 171.9° |
| O26 | C27 | H14 | H15 | 119.2° | 120.5° |
| O26 | C27 | C28 | H17 | 78.3° | 71.5° |
| O26 | C27 | C28 | H16 | 162.4° | 168.7° |
| C12 | N11 | C10 | C9 | 0.7° | 0.0° |
| C12 | N11 | C10 | CL13 | 179.8° | 179.9° |
| C8 | C9 | C10 | N11 | 0.7° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL13 | 179.8° | 179.9° |
| N11 | C10 | C9 | CL13 | 179.5° | 180.0° |
| N11 | C10 | C9 | H2 | 179.3° | 180.0° |
| C10 | N11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H1 | 179.9° | 180.0° |
| CL13 | C10 | C9 | H2 | 0.2° | 0.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.0° |
| H7 | C1 | H6 | H5 | 120.0° | 120.1° |
| H7 | C1 | C2 | H3 | 63.3° | 180.0° |
| H6 | C1 | C2 | H3 | 56.7° | 60.0° |
| H5 | C1 | C2 | H3 | 176.6° | 60.0° |
| H8 | C16 | C17 | H9 | 2.7° | 0.1° |
| H3 | C2 | N14 | H18 | 68.4° | 145.0° |
| H14 | C27 | C28 | H17 | 42.0° | 48.2° |
| H14 | C27 | C28 | H16 | 77.4° | 71.5° |
| H15 | C27 | C28 | H17 | 161.5° | 168.7° |
| H15 | C27 | C28 | H16 | 42.1° | 49.0° |
