QBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| C17 | C15 | sing | 1.53Å | 1.48Å | |
| C15 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C14 | sing | 1.38Å | 1.36Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C9 | sing | 1.40Å | 1.41Å | |
| N1 | C10 | sing | 1.38Å | 1.38Å | |
| C7 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.41Å | |
| N3 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C19 | N6 | trip | 1.14Å | 1.15Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 59.9° | 60.0° |
| C16 | C17 | C15 | 59.9° | 60.0° |
| C16 | C17 | H18 | 120.0° | 117.5° |
| C16 | C17 | H19 | 120.0° | 117.6° |
| C17 | C16 | H20 | 120.0° | 117.5° |
| C17 | C16 | H21 | 120.0° | 117.5° |
| C16 | C15 | C17 | 60.2° | 60.0° |
| C16 | C15 | N5 | 118.8° | 117.5° |
| C16 | C15 | H17 | 115.7° | 117.5° |
| C15 | C16 | H20 | 120.0° | 117.5° |
| C15 | C16 | H21 | 120.1° | 117.5° |
| C17 | C15 | N5 | 118.7° | 117.5° |
| C17 | C15 | H17 | 115.7° | 117.5° |
| C15 | C17 | H18 | 120.0° | 117.5° |
| C15 | C17 | H19 | 120.0° | 117.5° |
| C15 | N5 | C14 | 120.5° | 120.0° |
| C15 | N5 | H16 | 106.7° | 120.0° |
| N5 | C15 | H17 | 116.1° | 115.6° |
| N5 | C14 | C18 | 125.3° | 120.5° |
| N5 | C14 | N4 | 120.2° | 120.5° |
| C14 | N5 | H16 | 106.7° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | C1 | 121.8° | 120.2° |
| C8 | C7 | H7 | 119.1° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | N1 | 117.1° | 120.0° |
| C8 | C9 | C6 | 119.5° | 119.9° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C14 | C18 | C10 | 121.0° | 119.2° |
| C18 | C14 | N4 | 114.5° | 119.1° |
| C14 | C18 | H22 | 119.5° | 120.4° |
| C18 | C10 | N1 | 119.7° | 119.9° |
| C18 | C10 | N2 | 122.9° | 120.1° |
| C10 | C18 | H22 | 119.5° | 120.4° |
| C9 | N1 | C10 | 132.3° | 120.0° |
| N1 | C9 | C6 | 123.2° | 120.0° |
| C9 | N1 | H13 | 113.8° | 120.0° |
| N1 | C10 | N2 | 117.4° | 120.0° |
| C10 | N1 | H13 | 113.8° | 120.0° |
| C7 | C1 | C | 120.4° | 120.0° |
| C7 | C1 | C2 | 117.7° | 120.0° |
| C1 | C7 | H7 | 119.1° | 119.9° |
| C14 | N4 | N3 | 124.4° | 132.1° |
| C14 | N4 | C11 | 123.0° | 119.8° |
| C9 | C6 | C2 | 120.1° | 119.9° |
| C9 | C6 | H6 | 120.0° | 120.1° |
| C10 | N2 | C11 | 116.2° | 121.0° |
| C | C1 | C2 | 121.9° | 120.0° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C2 | C6 | 120.8° | 119.9° |
| C1 | C2 | N | 118.9° | 120.0° |
| N3 | N4 | C11 | 112.6° | 108.1° |
| N4 | N3 | C13 | 103.8° | 109.6° |
| N4 | C11 | N2 | 122.4° | 120.9° |
| N4 | C11 | C12 | 105.2° | 106.7° |
| C6 | C2 | N | 120.3° | 120.1° |
| C2 | C6 | H6 | 119.9° | 120.0° |
| N2 | C11 | C12 | 132.4° | 132.4° |
| C2 | N | C3 | 129.6° | 120.0° |
| C2 | N | H9 | 115.2° | 120.0° |
| N3 | C13 | C12 | 113.1° | 108.7° |
| N3 | C13 | H15 | 123.5° | 125.6° |
| C11 | C12 | C13 | 105.3° | 106.9° |
| C11 | C12 | C19 | 126.6° | 126.6° |
| N | C3 | C4 | 114.3° | 120.0° |
| N | C3 | O | 123.4° | 120.0° |
| C3 | N | H9 | 115.2° | 120.0° |
| C13 | C12 | C19 | 128.1° | 126.5° |
| C12 | C13 | H15 | 123.5° | 125.7° |
| C12 | C19 | N6 | 177.1° | 180.0° |
| C3 | C4 | C5 | 112.7° | 109.5° |
| C4 | C3 | O | 122.3° | 120.0° |
| C3 | C4 | H1 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.4° |
| C5 | C4 | H1 | 108.6° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.4° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 115.6° |
| H20 | C16 | H21 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H20 | 109.4° | 107.5° |
| C17 | C16 | C15 | H21 | 109.4° | 107.5° |
| C16 | C17 | C15 | H18 | 109.4° | 107.5° |
| C16 | C17 | C15 | H19 | 109.4° | 107.6° |
| C17 | C16 | C15 | N5 | 108.4° | 107.5° |
| C17 | C16 | C15 | H17 | 106.2° | 107.6° |
| C16 | C17 | H18 | H19 | 144.8° | 145.8° |
| C17 | C16 | H20 | H21 | 144.8° | 145.6° |
| C16 | C15 | N5 | H17 | 145.3° | 145.6° |
| C16 | C15 | N5 | C14 | 160.5° | 136.3° |
| C16 | C15 | N5 | H16 | 78.0° | 43.8° |
| C15 | C16 | H20 | H21 | 144.8° | 145.7° |
| C17 | C15 | N5 | H17 | 144.9° | 145.8° |
| C17 | C15 | N5 | C14 | 90.6° | 155.1° |
| C17 | C15 | N5 | H16 | 147.8° | 24.9° |
| C15 | C17 | H18 | H19 | 144.8° | 145.6° |
| C15 | N5 | C14 | H16 | 121.5° | 180.0° |
| C15 | N5 | C14 | C18 | 0.2° | 0.1° |
| C15 | N5 | C14 | N4 | 178.6° | 180.0° |
| N5 | C15 | C17 | H18 | 0.7° | 145.0° |
| N5 | C15 | C17 | H19 | 141.9° | 0.1° |
| N5 | C15 | C16 | H20 | 142.1° | 0.0° |
| N5 | C15 | C16 | H21 | 1.0° | 145.0° |
| N5 | C14 | C18 | N4 | 178.4° | 179.9° |
| N5 | C14 | C18 | C10 | 177.6° | 179.8° |
| N5 | C14 | N4 | N3 | 0.4° | 0.1° |
| N5 | C14 | N4 | C11 | 177.4° | 180.0° |
| C14 | N5 | C15 | H17 | 54.3° | 9.3° |
| N5 | C14 | C18 | H22 | 2.5° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | N1 | 174.7° | 180.0° |
| C8 | C7 | C1 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C6 | 0.7° | 0.2° |
| C8 | C7 | C1 | C | 179.1° | 180.0° |
| C8 | C7 | C1 | C2 | 0.4° | 0.0° |
| C8 | C9 | N1 | C6 | 175.2° | 179.8° |
| C8 | C9 | N1 | C10 | 178.3° | 35.1° |
| C9 | C8 | C7 | C1 | 0.1° | 0.3° |
| C8 | C9 | C6 | C2 | 0.7° | 0.1° |
| C8 | C9 | C6 | H6 | 179.3° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.7° |
| C8 | C9 | N1 | H13 | 1.7° | 145.0° |
| C14 | C18 | C10 | H22 | 180.0° | 179.8° |
| C14 | C18 | C10 | N1 | 177.0° | 180.0° |
| C14 | C18 | C10 | N2 | 0.3° | 0.2° |
| C18 | C14 | N4 | N3 | 178.9° | 180.0° |
| C18 | C14 | N4 | C11 | 1.1° | 0.1° |
| C18 | C14 | N5 | H16 | 121.3° | 180.0° |
| C18 | C10 | N1 | C9 | 177.5° | 175.3° |
| C18 | C10 | N1 | N2 | 176.9° | 179.8° |
| C10 | C18 | C14 | N4 | 0.9° | 0.3° |
| C18 | C10 | N2 | C11 | 0.0° | 0.1° |
| C18 | C10 | N1 | H13 | 2.5° | 4.7° |
| C9 | N1 | C10 | H13 | 180.0° | 180.0° |
| C9 | N1 | C10 | N2 | 5.6° | 4.6° |
| N1 | C9 | C6 | C2 | 174.3° | 179.7° |
| N1 | C9 | C6 | H6 | 5.7° | 0.2° |
| N1 | C9 | C8 | H8 | 5.3° | 0.2° |
| C10 | N1 | C9 | C6 | 6.5° | 145.1° |
| N1 | C10 | N2 | C11 | 176.7° | 179.8° |
| N1 | C10 | C18 | H22 | 2.9° | 0.2° |
| C7 | C1 | C | C2 | 179.5° | 180.0° |
| C7 | C1 | C2 | C6 | 0.4° | 0.3° |
| C7 | C1 | C2 | N | 179.5° | 180.0° |
| C1 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C1 | C | H10 | 89.7° | 90.0° |
| C7 | C1 | C | H11 | 150.2° | 150.0° |
| C7 | C1 | C | H12 | 30.3° | 30.0° |
| C14 | N4 | N3 | C11 | 178.0° | 180.0° |
| C14 | N4 | C11 | N2 | 0.8° | 0.2° |
| C14 | N4 | N3 | C13 | 177.4° | 179.9° |
| C14 | N4 | C11 | C12 | 177.6° | 179.9° |
| N4 | C14 | N5 | H16 | 57.1° | 0.1° |
| N4 | C14 | C18 | H22 | 179.1° | 180.0° |
| C9 | C6 | C2 | C1 | 0.2° | 0.4° |
| C9 | C6 | C2 | H6 | 180.0° | 179.9° |
| C9 | C6 | C2 | N | 178.9° | 180.0° |
| C6 | C9 | C8 | H8 | 179.3° | 180.0° |
| C6 | C9 | N1 | H13 | 173.5° | 34.8° |
| C10 | N2 | C11 | N4 | 0.2° | 0.3° |
| C10 | N2 | C11 | C12 | 177.7° | 179.9° |
| N2 | C10 | N1 | H13 | 174.4° | 175.5° |
| N2 | C10 | C18 | H22 | 179.6° | 180.0° |
| C | C1 | C2 | C6 | 179.1° | 179.7° |
| C | C1 | C2 | N | 0.1° | 0.1° |
| C | C1 | C7 | H7 | 0.9° | 0.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C2 | C6 | N | 179.1° | 179.7° |
| C1 | C2 | N | C3 | 122.4° | 154.9° |
| C1 | C2 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C7 | H7 | 179.6° | 180.0° |
| C1 | C2 | N | H9 | 57.6° | 25.2° |
| C2 | C1 | C | H10 | 89.7° | 89.9° |
| C2 | C1 | C | H11 | 30.3° | 30.0° |
| C2 | C1 | C | H12 | 150.2° | 150.0° |
| N3 | N4 | C11 | N2 | 178.8° | 179.7° |
| N3 | N4 | C11 | C12 | 0.4° | 0.0° |
| N4 | N3 | C13 | C12 | 0.5° | 0.0° |
| N4 | N3 | C13 | H15 | 179.5° | 179.9° |
| N4 | C11 | N2 | C12 | 177.9° | 179.6° |
| C11 | N4 | N3 | C13 | 0.6° | 0.0° |
| N4 | C11 | C12 | C13 | 0.1° | 0.0° |
| N4 | C11 | C12 | C19 | 179.0° | 180.0° |
| C6 | C2 | N | C3 | 58.5° | 24.8° |
| C6 | C2 | N | H9 | 121.5° | 155.2° |
| N2 | C11 | C12 | C13 | 178.3° | 179.7° |
| N2 | C11 | C12 | C19 | 0.8° | 0.4° |
| C2 | N | C3 | H9 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 13.8° | 174.4° |
| C2 | N | C3 | O | 166.5° | 5.6° |
| N | C2 | C6 | H6 | 1.1° | 0.1° |
| N3 | C13 | C12 | C11 | 0.3° | 0.0° |
| N3 | C13 | C12 | H15 | 180.0° | 179.9° |
| N3 | C13 | C12 | C19 | 179.4° | 180.0° |
| C11 | C12 | C13 | C19 | 179.1° | 179.9° |
| C11 | C12 | C19 | N6 | 178.5° | 93.8° |
| C11 | C12 | C13 | H15 | 179.7° | 179.9° |
| N | C3 | C4 | O | 179.8° | 180.0° |
| N | C3 | C4 | C5 | 120.6° | 180.0° |
| N | C3 | C4 | H1 | 0.1° | 60.0° |
| N | C3 | C4 | H2 | 119.0° | 60.0° |
| C13 | C12 | C19 | N6 | 0.4° | 86.1° |
| C19 | C12 | C13 | H15 | 0.6° | 0.1° |
| C3 | C4 | C5 | H1 | 120.5° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 119.9° |
| C3 | C4 | H1 | H2 | 118.5° | 120.0° |
| C3 | C4 | C5 | H3 | 180.0° | 60.0° |
| C3 | C4 | C5 | H4 | 60.0° | 180.0° |
| C3 | C4 | C5 | H5 | 60.0° | 60.0° |
| C4 | C3 | N | H9 | 166.2° | 5.6° |
| C5 | C4 | C3 | O | 59.7° | 0.0° |
| C5 | C4 | H1 | H2 | 118.5° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 119.9° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| O | C3 | C4 | H1 | 179.9° | 120.0° |
| O | C3 | C4 | H2 | 60.8° | 120.0° |
| O | C3 | N | H9 | 13.6° | 174.4° |
| H1 | C4 | C5 | H3 | 59.5° | 60.0° |
| H1 | C4 | C5 | H4 | 179.5° | 60.0° |
| H1 | C4 | C5 | H5 | 60.5° | NaN° |
| H2 | C4 | C5 | H3 | 59.5° | 180.0° |
| H2 | C4 | C5 | H4 | 60.5° | 60.1° |
| H2 | C4 | C5 | H5 | 179.5° | 59.9° |
| H3 | C5 | H4 | H5 | 120.0° | 120.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H16 | N5 | C15 | H17 | 67.3° | 170.6° |
| H17 | C15 | C17 | H18 | 144.3° | 0.1° |
| H17 | C15 | C17 | H19 | 3.2° | 145.0° |
| H17 | C15 | C16 | H20 | 3.2° | 145.0° |
| H17 | C15 | C16 | H21 | 144.3° | 0.1° |
| H18 | C17 | C16 | H20 | 141.1° | 145.0° |
| H18 | C17 | C16 | H21 | 0.1° | 0.1° |
| H19 | C17 | C16 | H20 | 0.0° | 0.1° |
| H19 | C17 | C16 | H21 | 141.1° | 145.1° |
