KWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | trip | 1.17Å | 1.17Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| N7 | C19 | doub | 1.33Å | 1.33Å | Aromatic |
| N7 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.39Å | 1.35Å | |
| N4 | C12 | sing | 1.39Å | 1.41Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C11 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | N1 | sing | 1.40Å | 1.41Å | |
| C20 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.37Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C15 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.42Å | |
| C17 | N6 | sing | 1.39Å | 1.37Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C16 | O2 | doub | 1.22Å | 1.22Å | |
| C16 | N5 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.47Å | 1.46Å | |
| N6 | N5 | sing | 1.40Å | 1.37Å | |
| C8 | C9 | trip | 1.17Å | 1.17Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.05Å | 1.06Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.05Å | 1.06Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 178.5° | 180.0° |
| C2 | C1 | H12 | 180.0° | 180.0° |
| C2 | C3 | N1 | 113.1° | 109.5° |
| C2 | C3 | H10 | 108.5° | 109.5° |
| C2 | C3 | H11 | 108.5° | 109.4° |
| C19 | N7 | C11 | 117.7° | 121.0° |
| N7 | C19 | C20 | 121.7° | 118.8° |
| N7 | C19 | H15 | 119.1° | 120.6° |
| N7 | C11 | N4 | 117.4° | 119.0° |
| N7 | C11 | N3 | 125.1° | 122.1° |
| C19 | C20 | N1 | 123.1° | 121.3° |
| C19 | C20 | C10 | 116.8° | 119.0° |
| C20 | C19 | H15 | 119.1° | 120.7° |
| C11 | N4 | C12 | 131.1° | 120.0° |
| N4 | C11 | N3 | 117.4° | 119.0° |
| C11 | N4 | H13 | 114.5° | 120.0° |
| N4 | C12 | C13 | 117.7° | 119.8° |
| N4 | C12 | C18 | 120.6° | 119.8° |
| C12 | N4 | H13 | 114.4° | 120.0° |
| C3 | N1 | C20 | 119.6° | 120.9° |
| C3 | N1 | C4 | 118.3° | 120.8° |
| N1 | C3 | H10 | 108.5° | 109.5° |
| N1 | C3 | H11 | 108.5° | 109.5° |
| C11 | N3 | C10 | 117.2° | 120.4° |
| C12 | C13 | C14 | 121.1° | 120.4° |
| C13 | C12 | C18 | 121.7° | 120.4° |
| C12 | C13 | H9 | 119.4° | 119.9° |
| C13 | C14 | C15 | 118.9° | 119.9° |
| C13 | C14 | H1 | 120.6° | 120.0° |
| C14 | C13 | H9 | 119.4° | 119.8° |
| C12 | C18 | C17 | 116.7° | 119.7° |
| C12 | C18 | H14 | 121.6° | 120.1° |
| N1 | C20 | C10 | 120.0° | 119.7° |
| C20 | N1 | C4 | 122.1° | 118.3° |
| C20 | C10 | N3 | 121.4° | 118.8° |
| C20 | C10 | N2 | 120.2° | 120.3° |
| N1 | C4 | O1 | 121.4° | 120.3° |
| N1 | C4 | C5 | 118.2° | 119.3° |
| C14 | C15 | C17 | 119.5° | 120.1° |
| C14 | C15 | C16 | 133.6° | 133.4° |
| C15 | C14 | H1 | 120.5° | 120.1° |
| N3 | C10 | N2 | 118.4° | 120.9° |
| C10 | N2 | C5 | 120.8° | 112.1° |
| C10 | N2 | C7 | 121.2° | 111.0° |
| C18 | C17 | C15 | 122.0° | 119.5° |
| C18 | C17 | N6 | 130.8° | 133.1° |
| C17 | C18 | H14 | 121.6° | 120.1° |
| O1 | C4 | C5 | 120.4° | 120.4° |
| C4 | C5 | N2 | 113.5° | 110.3° |
| C4 | C5 | C6 | 111.2° | 109.3° |
| C4 | C5 | H2 | 107.1° | 109.3° |
| C17 | C15 | C16 | 106.9° | 106.5° |
| C15 | C17 | N6 | 107.2° | 107.4° |
| C15 | C16 | O2 | 128.7° | 126.3° |
| C15 | C16 | N5 | 107.1° | 107.3° |
| C17 | N6 | N5 | 109.1° | 109.4° |
| C17 | N6 | H17 | 109.6° | 125.3° |
| C5 | N2 | C7 | 118.0° | 111.2° |
| N2 | C5 | C6 | 110.0° | 109.4° |
| N2 | C5 | H2 | 107.7° | 109.3° |
| N2 | C7 | C8 | 111.2° | 109.5° |
| N2 | C7 | H6 | 109.0° | 109.4° |
| N2 | C7 | H7 | 109.0° | 109.5° |
| O2 | C16 | N5 | 124.2° | 126.4° |
| C16 | N5 | N6 | 109.7° | 109.4° |
| C16 | N5 | H16 | 125.1° | 125.2° |
| C6 | C5 | H2 | 107.1° | 109.3° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C7 | C8 | C9 | 178.2° | 180.0° |
| C8 | C7 | H6 | 109.1° | 109.5° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| N6 | N5 | H16 | 125.2° | 125.4° |
| N5 | N6 | H17 | 109.6° | 125.3° |
| C8 | C9 | H8 | 180.0° | 180.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 106.5° | 74.3° |
| C1 | C2 | C3 | H10 | 133.0° | 45.7° |
| C1 | C2 | C3 | H11 | 14.1° | 165.7° |
| C2 | C3 | N1 | H10 | 120.5° | 120.0° |
| C2 | C3 | N1 | H11 | 120.5° | 120.0° |
| C2 | C3 | N1 | C20 | 83.4° | 90.0° |
| C2 | C3 | N1 | C4 | 96.4° | 90.0° |
| C2 | C3 | H10 | H11 | 118.3° | 120.0° |
| C3 | C2 | C1 | H12 | 101.6° | 72.5° |
| N7 | C19 | C20 | H15 | 180.0° | 179.8° |
| C19 | N7 | C11 | N4 | 179.9° | 179.9° |
| C19 | N7 | C11 | N3 | 0.4° | 0.5° |
| N7 | C19 | C20 | N1 | 180.0° | 179.7° |
| N7 | C19 | C20 | C10 | 0.4° | 0.1° |
| C11 | N7 | C19 | C20 | 0.1° | 0.2° |
| N7 | C11 | N4 | N3 | 179.6° | 179.6° |
| N7 | C11 | N4 | C12 | 161.4° | 5.6° |
| N7 | C11 | N3 | C10 | 0.0° | 0.4° |
| N7 | C11 | N4 | H13 | 18.6° | 174.4° |
| C11 | N7 | C19 | H15 | 179.9° | 180.0° |
| C19 | C20 | N1 | C3 | 3.9° | 17.8° |
| C19 | C20 | N1 | C10 | 179.6° | 179.9° |
| C19 | C20 | N1 | C4 | 176.4° | 162.3° |
| C19 | C20 | C10 | N3 | 0.7° | 0.2° |
| C19 | C20 | C10 | N2 | 179.7° | 179.5° |
| C11 | N4 | C12 | H13 | 180.0° | 180.0° |
| C11 | N4 | C12 | C13 | 153.4° | 34.4° |
| C11 | N4 | C12 | C18 | 26.7° | 146.4° |
| N4 | C11 | N3 | C10 | 179.6° | 180.0° |
| C12 | N4 | C11 | N3 | 19.0° | 174.8° |
| N4 | C12 | C13 | C18 | 179.9° | 179.2° |
| N4 | C12 | C13 | C14 | 179.9° | 179.7° |
| N4 | C12 | C18 | C17 | 179.9° | 180.0° |
| N4 | C12 | C13 | H9 | 0.1° | 0.3° |
| N4 | C12 | C18 | H14 | 0.1° | 0.8° |
| C3 | N1 | C20 | C4 | 179.8° | 180.0° |
| C3 | N1 | C20 | C10 | 175.7° | 162.4° |
| C3 | N1 | C4 | O1 | 8.0° | 1.4° |
| C3 | N1 | C4 | C5 | 171.7° | 179.0° |
| N1 | C3 | H10 | H11 | 118.3° | 120.1° |
| C11 | N3 | C10 | C20 | 0.5° | 0.1° |
| C11 | N3 | C10 | N2 | 179.5° | 179.8° |
| N3 | C11 | N4 | H13 | 160.9° | 5.2° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C18 | C17 | 0.0° | 0.8° |
| C12 | C13 | C14 | H1 | 179.8° | 179.7° |
| C13 | C12 | N4 | H13 | 26.7° | 145.6° |
| C13 | C12 | C18 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C18 | 0.2° | 0.5° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C17 | 0.1° | 0.3° |
| C13 | C14 | C15 | C16 | 179.8° | 179.7° |
| C12 | C18 | C17 | H14 | 180.0° | 179.2° |
| C12 | C18 | C17 | C15 | 0.1° | 0.5° |
| C12 | C18 | C17 | N6 | 179.9° | 179.5° |
| C18 | C12 | C13 | H9 | 179.8° | 179.5° |
| C18 | C12 | N4 | H13 | 153.3° | 33.6° |
| N1 | C20 | C10 | N3 | 179.7° | 179.7° |
| N1 | C20 | C10 | N2 | 0.7° | 0.6° |
| C20 | N1 | C4 | O1 | 171.8° | 178.6° |
| C20 | N1 | C4 | C5 | 8.5° | 1.1° |
| C20 | N1 | C3 | H10 | 156.1° | 30.0° |
| C20 | N1 | C3 | H11 | 37.2° | 150.0° |
| N1 | C20 | C19 | H15 | 0.0° | 0.4° |
| C10 | C20 | N1 | C4 | 4.1° | 17.6° |
| C20 | C10 | N3 | N2 | 179.0° | 179.7° |
| C20 | C10 | N2 | C5 | 15.7° | 35.7° |
| C20 | C10 | N2 | C7 | 167.1° | 89.3° |
| C10 | C20 | C19 | H15 | 179.6° | 179.7° |
| N1 | C4 | O1 | C5 | 179.7° | 179.7° |
| N1 | C4 | C5 | N2 | 22.8° | 34.8° |
| N1 | C4 | C5 | C6 | 101.8° | 155.0° |
| N1 | C4 | C5 | H2 | 141.5° | 85.3° |
| C4 | N1 | C3 | H10 | 24.2° | 150.0° |
| C4 | N1 | C3 | H11 | 143.1° | 30.0° |
| C14 | C15 | C17 | C18 | 0.0° | 0.0° |
| C14 | C15 | C17 | C16 | 180.0° | 180.0° |
| C14 | C15 | C17 | N6 | 180.0° | 180.0° |
| C14 | C15 | C16 | O2 | 0.1° | 0.0° |
| C14 | C15 | C16 | N5 | 179.9° | 180.0° |
| C15 | C14 | C13 | H9 | 179.8° | 179.9° |
| N3 | C10 | N2 | C5 | 163.3° | 144.6° |
| N3 | C10 | N2 | C7 | 13.9° | 90.4° |
| C10 | N2 | C5 | C4 | 26.7° | 50.5° |
| C10 | N2 | C5 | C7 | 177.3° | 124.9° |
| C10 | N2 | C5 | C6 | 98.6° | 170.7° |
| C10 | N2 | C7 | C8 | 88.6° | 67.3° |
| C10 | N2 | C5 | H2 | 145.1° | 69.6° |
| C10 | N2 | C7 | H6 | 31.7° | 52.7° |
| C10 | N2 | C7 | H7 | 151.2° | 172.7° |
| C18 | C17 | C15 | N6 | 180.0° | 180.0° |
| C18 | C17 | C15 | C16 | 180.0° | 180.0° |
| C18 | C17 | N6 | N5 | 179.9° | 180.0° |
| C18 | C17 | N6 | H17 | 59.9° | 0.0° |
| O1 | C4 | C5 | N2 | 157.5° | 144.9° |
| O1 | C4 | C5 | C6 | 77.9° | 24.6° |
| O1 | C4 | C5 | H2 | 38.7° | 95.0° |
| C4 | C5 | N2 | C6 | 125.2° | 120.2° |
| C4 | C5 | N2 | H2 | 118.4° | 120.2° |
| C4 | C5 | N2 | C7 | 156.0° | 74.4° |
| C4 | C5 | C6 | H2 | 116.7° | 119.6° |
| C4 | C5 | C6 | H3 | 180.0° | 53.3° |
| C4 | C5 | C6 | H4 | 60.0° | 173.3° |
| C4 | C5 | C6 | H5 | 60.0° | 66.7° |
| C17 | C15 | C16 | O2 | 179.9° | 180.0° |
| C17 | C15 | C16 | N5 | 0.1° | 0.0° |
| C15 | C17 | N6 | N5 | 0.1° | 0.0° |
| C17 | C15 | C14 | H1 | 179.9° | 180.0° |
| C15 | C17 | C18 | H14 | 179.9° | 179.8° |
| C15 | C17 | N6 | H17 | 120.1° | 180.0° |
| C16 | C15 | C17 | N6 | 0.0° | 0.0° |
| C15 | C16 | O2 | N5 | 180.0° | 180.0° |
| C15 | C16 | N5 | N6 | 0.2° | 0.0° |
| C16 | C15 | C14 | H1 | 0.2° | 0.0° |
| C15 | C16 | N5 | H16 | 179.8° | 180.0° |
| C17 | N6 | N5 | C16 | 0.2° | 0.0° |
| C17 | N6 | N5 | H17 | 120.0° | 180.0° |
| N6 | C17 | C18 | H14 | 0.1° | 0.2° |
| C17 | N6 | N5 | H16 | 179.8° | 180.0° |
| N2 | C5 | C6 | H2 | 116.7° | 119.6° |
| C5 | N2 | C7 | C8 | 88.7° | 167.2° |
| N2 | C5 | C6 | H3 | 53.4° | 67.5° |
| N2 | C5 | C6 | H4 | 173.4° | 52.5° |
| N2 | C5 | C6 | H5 | 66.6° | 172.5° |
| C5 | N2 | C7 | H6 | 151.0° | 72.9° |
| C5 | N2 | C7 | H7 | 31.5° | 47.1° |
| C7 | N2 | C5 | C6 | 78.7° | 45.8° |
| N2 | C7 | C8 | H6 | 120.3° | 119.9° |
| N2 | C7 | C8 | H7 | 120.2° | 120.1° |
| N2 | C7 | C8 | C9 | 1.6° | 153.1° |
| C7 | N2 | C5 | H2 | 37.6° | 165.4° |
| N2 | C7 | H6 | H7 | 119.2° | 120.0° |
| O2 | C16 | N5 | N6 | 179.9° | 180.0° |
| O2 | C16 | N5 | H16 | 0.1° | 0.0° |
| C16 | N5 | N6 | H16 | 180.0° | 180.0° |
| C16 | N5 | N6 | H17 | 120.1° | 180.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | H6 | H7 | 119.2° | 120.0° |
| C7 | C8 | C9 | H8 | 86.8° | 155.8° |
| C9 | C8 | C7 | H6 | 121.9° | 86.9° |
| C9 | C8 | C7 | H7 | 118.6° | 33.1° |
| H1 | C14 | C13 | H9 | 0.2° | 0.2° |
| H2 | C5 | C6 | H3 | 63.3° | 172.9° |
| H2 | C5 | C6 | H4 | 56.7° | 67.1° |
| H2 | C5 | C6 | H5 | 176.7° | 52.9° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H16 | N5 | N6 | H17 | 59.9° | 0.0° |
