KWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N4 | sing | 1.47Å | 1.45Å | |
| C15 | N5 | sing | 1.47Å | 1.43Å | |
| C10 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | N4 | sing | 1.39Å | 1.45Å | |
| N5 | C14 | sing | 1.47Å | 1.43Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| N4 | C13 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C3 | doub | 1.34Å | 1.46Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.33Å | Aromatic |
| C3 | C | sing | 1.42Å | 1.47Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.25Å | Aromatic |
| C | C18 | sing | 1.41Å | 1.36Å | Aromatic |
| C | N | doub | 1.34Å | 1.28Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.31Å | 1.19Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | N4 | 107.3° | 109.4° |
| C16 | C15 | N5 | 108.9° | 109.4° |
| C16 | C15 | H16 | 109.6° | 109.5° |
| C16 | C15 | H17 | 109.6° | 109.5° |
| C15 | C16 | H18 | 110.0° | 109.4° |
| C15 | C16 | H19 | 110.0° | 109.5° |
| C16 | N4 | C12 | 118.0° | 111.0° |
| C16 | N4 | C13 | 120.9° | 110.9° |
| N4 | C16 | H18 | 110.0° | 109.5° |
| N4 | C16 | H19 | 110.0° | 109.5° |
| C15 | N5 | C14 | 109.6° | 110.9° |
| N5 | C15 | H16 | 109.6° | 109.5° |
| N5 | C15 | H17 | 109.6° | 109.5° |
| C15 | N5 | H15 | 109.4° | 111.0° |
| N3 | C10 | C11 | 120.0° | 120.9° |
| C10 | N3 | C9 | 120.1° | 121.9° |
| N3 | C10 | H9 | 120.0° | 119.6° |
| C10 | C11 | C12 | 120.1° | 119.0° |
| C10 | C11 | H10 | 120.0° | 120.5° |
| C11 | C10 | H9 | 120.0° | 119.6° |
| N3 | C9 | C8 | 120.2° | 120.8° |
| N3 | C9 | H8 | 119.9° | 119.6° |
| C11 | C12 | C8 | 119.9° | 118.3° |
| C11 | C12 | N4 | 120.5° | 120.8° |
| C12 | C11 | H10 | 120.0° | 120.5° |
| C6 | N2 | C7 | 107.8° | 111.0° |
| N2 | C6 | C5 | 110.2° | 109.4° |
| N2 | C6 | H3 | 109.3° | 109.4° |
| N2 | C6 | H4 | 109.3° | 109.5° |
| C6 | N2 | H22 | 109.9° | 111.0° |
| N2 | C7 | C8 | 109.7° | 109.5° |
| N2 | C7 | H7 | 109.4° | 109.5° |
| N2 | C7 | H6 | 109.4° | 109.5° |
| C7 | N2 | H22 | 109.9° | 111.0° |
| C9 | C8 | C12 | 119.7° | 119.1° |
| C9 | C8 | C7 | 120.1° | 120.5° |
| C8 | C9 | H8 | 119.9° | 119.5° |
| C8 | C12 | N4 | 119.6° | 120.9° |
| C12 | C8 | C7 | 120.2° | 120.5° |
| C12 | N4 | C13 | 119.9° | 111.0° |
| N5 | C14 | C13 | 112.6° | 109.4° |
| N5 | C14 | H13 | 108.7° | 109.5° |
| N5 | C14 | H14 | 108.7° | 109.5° |
| C14 | N5 | H15 | 109.4° | 111.0° |
| C8 | C7 | H7 | 109.4° | 109.5° |
| C8 | C7 | H6 | 109.4° | 109.5° |
| N4 | C13 | C14 | 109.9° | 109.3° |
| N4 | C13 | H12 | 109.4° | 109.5° |
| N4 | C13 | H11 | 109.4° | 109.5° |
| C6 | C5 | C4 | 120.4° | 119.5° |
| C6 | C5 | C17 | 119.1° | 119.5° |
| C5 | C6 | H3 | 109.3° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| C5 | C4 | C3 | 119.9° | 119.7° |
| C4 | C5 | C17 | 120.5° | 121.0° |
| C5 | C4 | H2 | 120.0° | 120.2° |
| C4 | C3 | N1 | 127.1° | 121.1° |
| C4 | C3 | C | 120.0° | 119.4° |
| C3 | C4 | H2 | 120.0° | 120.2° |
| C5 | C17 | C18 | 119.7° | 120.9° |
| C5 | C17 | H20 | 120.1° | 119.5° |
| C3 | N1 | C2 | 119.1° | 119.7° |
| N1 | C3 | C | 112.9° | 119.6° |
| N1 | C2 | C1 | 121.6° | 120.7° |
| N1 | C2 | H1 | 119.2° | 119.6° |
| C3 | C | C18 | 119.0° | 119.3° |
| C3 | C | N | 113.6° | 119.6° |
| C17 | C18 | C | 120.8° | 119.7° |
| C18 | C17 | H20 | 120.1° | 119.5° |
| C17 | C18 | H21 | 119.6° | 120.1° |
| C2 | C1 | N | 120.9° | 120.8° |
| C2 | C1 | H | 119.6° | 119.6° |
| C1 | C2 | H1 | 119.2° | 119.7° |
| C18 | C | N | 127.4° | 121.2° |
| C | C18 | H21 | 119.6° | 120.2° |
| C | N | C1 | 131.9° | 119.7° |
| C14 | C13 | H12 | 109.3° | 109.5° |
| C14 | C13 | H11 | 109.4° | 109.5° |
| C13 | C14 | H13 | 108.7° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.5° |
| N | C1 | H | 119.6° | 119.6° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | N4 | H18 | 119.6° | 119.9° |
| C15 | C16 | N4 | H19 | 119.6° | 120.0° |
| C16 | C15 | N5 | H16 | 119.9° | 120.0° |
| C16 | C15 | N5 | H17 | 119.9° | 120.0° |
| C15 | C16 | N4 | C12 | 172.3° | 176.8° |
| C16 | C15 | N5 | C14 | 75.2° | 59.3° |
| C15 | C16 | N4 | C13 | 20.1° | 59.3° |
| C16 | C15 | H16 | H17 | 120.3° | 120.1° |
| C15 | C16 | H18 | H19 | 121.0° | 120.1° |
| C16 | C15 | N5 | H15 | 44.8° | 176.8° |
| N4 | C16 | C15 | N5 | 41.1° | 58.3° |
| C16 | N4 | C12 | C11 | 70.2° | 60.0° |
| C16 | N4 | C12 | C8 | 109.1° | 120.0° |
| C16 | N4 | C12 | C13 | 167.8° | 123.8° |
| C16 | N4 | C13 | C14 | 49.4° | 59.3° |
| C16 | N4 | C13 | H12 | 70.6° | 179.3° |
| C16 | N4 | C13 | H11 | 169.5° | 60.6° |
| N4 | C16 | C15 | H16 | 161.0° | 61.6° |
| N4 | C16 | C15 | H17 | 78.8° | 178.4° |
| N4 | C16 | H18 | H19 | 121.0° | 120.1° |
| C15 | N5 | C14 | H15 | 120.0° | 123.9° |
| C15 | N5 | C14 | C13 | 42.9° | 59.3° |
| C15 | N5 | C14 | H13 | 163.4° | 179.3° |
| C15 | N5 | C14 | H14 | 77.6° | 60.7° |
| N5 | C15 | H16 | H17 | 120.2° | 120.0° |
| N5 | C15 | C16 | H18 | 160.7° | 61.6° |
| N5 | C15 | C16 | H19 | 78.5° | 178.3° |
| N3 | C10 | C11 | H9 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | N3 | C9 | C8 | 0.1° | 0.8° |
| N3 | C10 | C11 | H10 | 179.8° | 179.7° |
| C10 | N3 | C9 | H8 | 179.9° | 179.7° |
| C11 | C10 | N3 | C9 | 0.1° | 0.5° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | C8 | 0.3° | 0.3° |
| C10 | C11 | C12 | N4 | 179.5° | 179.7° |
| N3 | C9 | C8 | H8 | 180.0° | 179.5° |
| N3 | C9 | C8 | C12 | 0.2° | 0.5° |
| N3 | C9 | C8 | C7 | 179.8° | 179.5° |
| C9 | N3 | C10 | H9 | 179.9° | 179.5° |
| C11 | C12 | C8 | C9 | 0.3° | 0.0° |
| C11 | C12 | C8 | N4 | 179.2° | 180.0° |
| C11 | C12 | C8 | C7 | 179.7° | 180.0° |
| C11 | C12 | N4 | C13 | 97.6° | 63.8° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C6 | N2 | C7 | H22 | 119.7° | 123.9° |
| C6 | N2 | C7 | C8 | 173.7° | 180.0° |
| N2 | C6 | C5 | H3 | 120.1° | 119.9° |
| N2 | C6 | C5 | H4 | 120.1° | 120.0° |
| N2 | C6 | C5 | C4 | 0.8° | 90.0° |
| N2 | C6 | C5 | C17 | 178.5° | 90.0° |
| N2 | C6 | H3 | H4 | 119.6° | 120.0° |
| C6 | N2 | C7 | H7 | 53.6° | 60.0° |
| C6 | N2 | C7 | H6 | 66.3° | 60.0° |
| N2 | C7 | C8 | C9 | 22.0° | 100.0° |
| N2 | C7 | C8 | C12 | 158.0° | 80.0° |
| N2 | C7 | C8 | H7 | 120.1° | 120.0° |
| N2 | C7 | C8 | H6 | 120.0° | 120.0° |
| C7 | N2 | C6 | C5 | 146.0° | 180.0° |
| C7 | N2 | C6 | H3 | 93.9° | 60.0° |
| C7 | N2 | C6 | H4 | 25.9° | 60.0° |
| N2 | C7 | H7 | H6 | 119.9° | 120.0° |
| C9 | C8 | C12 | C7 | 180.0° | 180.0° |
| C9 | C8 | C12 | N4 | 179.5° | 180.0° |
| C9 | C8 | C7 | H7 | 98.1° | 20.0° |
| C9 | C8 | C7 | H6 | 142.0° | 140.0° |
| C8 | C12 | N4 | C13 | 83.2° | 116.2° |
| C8 | C12 | C11 | H10 | 179.7° | 180.0° |
| C12 | C8 | C7 | H7 | 81.9° | 160.0° |
| C12 | C8 | C7 | H6 | 38.0° | 40.0° |
| C12 | C8 | C9 | H8 | 179.8° | 180.0° |
| N4 | C12 | C8 | C7 | 0.5° | 0.0° |
| C12 | N4 | C13 | C14 | 143.2° | 176.8° |
| N4 | C12 | C11 | H10 | 0.5° | 0.0° |
| C12 | N4 | C13 | H12 | 96.8° | 56.9° |
| C12 | N4 | C13 | H11 | 23.1° | 63.3° |
| C12 | N4 | C16 | H18 | 68.1° | 63.3° |
| C12 | N4 | C16 | H19 | 52.6° | 56.8° |
| N5 | C14 | C13 | N4 | 15.2° | 58.4° |
| N5 | C14 | C13 | H13 | 120.5° | 120.0° |
| N5 | C14 | C13 | H14 | 120.5° | 120.0° |
| N5 | C14 | C13 | H12 | 104.8° | 178.3° |
| N5 | C14 | C13 | H11 | 135.3° | 61.6° |
| N5 | C14 | H13 | H14 | 118.6° | 120.1° |
| C14 | N5 | C15 | H16 | 164.9° | 60.7° |
| C14 | N5 | C15 | H17 | 44.7° | 179.3° |
| C8 | C7 | H7 | H6 | 119.9° | 120.0° |
| C7 | C8 | C9 | H8 | 0.2° | 0.0° |
| C8 | C7 | N2 | H22 | 66.6° | 56.0° |
| N4 | C13 | C14 | H12 | 120.1° | 120.0° |
| N4 | C13 | C14 | H11 | 120.1° | 120.0° |
| N4 | C13 | H12 | H11 | 119.8° | 120.1° |
| N4 | C13 | C14 | H13 | 105.3° | 178.3° |
| N4 | C13 | C14 | H14 | 135.7° | 61.6° |
| C13 | N4 | C16 | H18 | 99.5° | 60.6° |
| C13 | N4 | C16 | H19 | 139.8° | 179.3° |
| C6 | C5 | C4 | C17 | 179.3° | 180.0° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C6 | C5 | C17 | C18 | 179.6° | 180.0° |
| C6 | C5 | C17 | H20 | 0.3° | 0.0° |
| C6 | C5 | C4 | H2 | 0.3° | 0.0° |
| C5 | C6 | H3 | H4 | 119.7° | 120.1° |
| C5 | C6 | N2 | H22 | 94.3° | 56.1° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C | 0.3° | 0.0° |
| C4 | C5 | C17 | C18 | 0.3° | 0.0° |
| C4 | C5 | C17 | H20 | 179.7° | 180.0° |
| C4 | C5 | C6 | H3 | 119.3° | 150.0° |
| C4 | C5 | C6 | H4 | 121.0° | 29.9° |
| C3 | C4 | C5 | C17 | 0.4° | 0.0° |
| C4 | C3 | N1 | C | 179.8° | 180.0° |
| C4 | C3 | N1 | C2 | 179.9° | 180.0° |
| C4 | C3 | C | C18 | 0.1° | 0.0° |
| C4 | C3 | C | N | 179.9° | 180.0° |
| C5 | C17 | C18 | H20 | 180.0° | 180.0° |
| C5 | C17 | C18 | C | 0.1° | 0.0° |
| C5 | C17 | C18 | H21 | 179.9° | 180.0° |
| C17 | C5 | C4 | H2 | 179.6° | 180.0° |
| C17 | C5 | C6 | H3 | 61.4° | 30.0° |
| C17 | C5 | C6 | H4 | 58.4° | 150.0° |
| C3 | N1 | C2 | C1 | 0.1° | 0.1° |
| N1 | C3 | C | C18 | 180.0° | 180.0° |
| N1 | C3 | C | N | 0.1° | 0.1° |
| C3 | N1 | C2 | H1 | 179.9° | 179.9° |
| N1 | C3 | C4 | H2 | 0.1° | 0.1° |
| C2 | N1 | C3 | C | 0.0° | 0.1° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | N | 0.2° | 0.0° |
| N1 | C2 | C1 | H | 179.8° | 180.0° |
| C3 | C | C18 | C17 | 0.0° | 0.0° |
| C3 | C | C18 | N | 180.0° | 180.0° |
| C3 | C | N | C1 | 0.2° | 0.0° |
| C3 | C | C18 | H21 | 180.0° | 180.0° |
| C | C3 | C4 | H2 | 179.7° | 180.0° |
| C17 | C18 | C | H21 | 180.0° | 180.0° |
| C17 | C18 | C | N | 180.0° | 180.0° |
| C2 | C1 | N | C | 0.2° | 0.0° |
| C2 | C1 | N | H | 180.0° | 180.0° |
| C18 | C | N | C1 | 179.9° | 180.0° |
| C | C18 | C17 | H20 | 179.9° | 180.0° |
| C | N | C1 | H | 179.7° | 180.0° |
| N | C | C18 | H21 | 0.0° | 0.0° |
| C14 | C13 | H12 | H11 | 119.8° | 120.0° |
| C13 | C14 | H13 | H14 | 118.6° | 120.0° |
| C13 | C14 | N5 | H15 | 77.1° | 176.8° |
| N | C1 | C2 | H1 | 179.8° | 180.0° |
| H10 | C11 | C10 | H9 | 0.2° | 0.3° |
| H12 | C13 | C14 | H13 | 134.7° | 61.7° |
| H12 | C13 | C14 | H14 | 15.6° | 58.4° |
| H11 | C13 | C14 | H13 | 14.8° | 58.4° |
| H11 | C13 | C14 | H14 | 104.2° | 178.4° |
| H13 | C14 | N5 | H15 | 43.4° | 56.8° |
| H14 | C14 | N5 | H15 | 162.4° | 63.3° |
| H | C1 | C2 | H1 | 0.2° | 0.0° |
| H16 | C15 | C16 | H18 | 79.3° | 178.5° |
| H16 | C15 | C16 | H19 | 41.4° | 58.4° |
| H16 | C15 | N5 | H15 | 75.1° | 63.2° |
| H17 | C15 | C16 | H18 | 40.8° | 58.5° |
| H17 | C15 | C16 | H19 | 161.5° | 61.6° |
| H17 | C15 | N5 | H15 | 164.8° | 56.8° |
| H20 | C17 | C18 | H21 | 0.1° | 0.0° |
| H3 | C6 | N2 | H22 | 25.9° | 176.0° |
| H4 | C6 | N2 | H22 | 145.6° | 63.9° |
| H7 | C7 | N2 | H22 | 173.4° | 63.9° |
| H6 | C7 | N2 | H22 | 53.4° | 176.0° |
