KIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| N1 | C5 | sing | 1.38Å | 1.41Å | |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.41Å | |
| C10 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C16 | doub | 1.41Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.48Å | |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | O2 | sing | 1.43Å | 1.42Å | |
| C21 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O3 | sing | 1.36Å | 1.39Å | |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C9 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | N5 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C5 | 127.7° | 120.1° |
| N1 | C4 | C3 | 123.0° | 120.0° |
| N1 | C4 | C18 | 117.8° | 120.0° |
| C4 | N1 | HN1 | 116.2° | 120.0° |
| N1 | C5 | N3 | 121.8° | 119.2° |
| N1 | C5 | N2 | 113.6° | 119.2° |
| C5 | N1 | HN1 | 116.2° | 120.0° |
| C5 | N3 | C8 | 118.9° | 120.6° |
| N3 | C5 | N2 | 124.6° | 121.6° |
| N3 | C8 | C7 | 119.5° | 119.0° |
| N3 | C8 | N4 | 121.2° | 120.5° |
| C3 | C4 | C18 | 119.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C4 | C18 | C19 | 120.2° | 120.0° |
| C4 | C18 | H18 | 119.9° | 120.0° |
| C5 | N2 | C6 | 115.5° | 120.9° |
| C7 | C6 | N2 | 123.8° | 119.3° |
| C6 | C7 | C8 | 117.7° | 118.5° |
| C7 | C6 | H6 | 118.1° | 120.3° |
| C6 | C7 | H7 | 121.2° | 120.8° |
| N2 | C6 | H6 | 118.1° | 120.4° |
| C7 | C8 | N4 | 119.3° | 120.5° |
| C8 | C7 | H7 | 121.2° | 120.8° |
| C8 | N4 | C10 | 127.4° | 120.0° |
| C8 | N4 | C9 | 117.7° | 120.0° |
| C17 | C10 | N4 | 118.6° | 119.8° |
| C17 | C10 | C11 | 120.7° | 120.5° |
| C10 | C17 | C16 | 116.1° | 119.6° |
| C10 | C17 | H17 | 122.0° | 120.2° |
| N4 | C10 | C11 | 120.7° | 119.8° |
| C10 | N4 | C9 | 114.8° | 120.0° |
| C10 | C11 | C12 | 122.5° | 120.6° |
| C10 | C11 | H11 | 118.8° | 119.7° |
| C12 | C13 | C14 | 135.6° | 133.5° |
| C12 | C13 | C16 | 119.6° | 119.7° |
| C13 | C12 | C11 | 117.2° | 119.9° |
| C13 | C12 | H12 | 121.4° | 120.0° |
| C14 | C13 | C16 | 104.8° | 106.8° |
| C13 | C14 | C15 | 128.8° | 125.7° |
| C13 | C14 | N5 | 111.5° | 108.7° |
| C13 | C16 | C17 | 123.9° | 119.7° |
| C13 | C16 | N6 | 105.7° | 106.6° |
| C15 | C14 | N5 | 119.7° | 125.7° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C17 | C16 | N6 | 130.3° | 133.7° |
| C16 | C17 | H17 | 122.0° | 120.2° |
| C20 | O2 | C19 | 111.4° | 117.0° |
| O2 | C20 | H20 | 109.5° | 109.4° |
| O2 | C20 | H20A | 109.5° | 109.5° |
| O2 | C20 | H20B | 109.5° | 109.4° |
| C2 | C21 | C19 | 119.6° | 119.9° |
| C2 | C21 | O3 | 119.8° | 120.0° |
| C21 | C2 | O1 | 119.2° | 120.0° |
| C21 | C2 | C3 | 120.1° | 120.0° |
| C19 | C21 | O3 | 120.6° | 120.0° |
| C21 | C19 | C18 | 120.4° | 120.0° |
| C21 | C19 | O2 | 116.8° | 120.0° |
| C21 | O3 | C22 | 106.1° | 117.0° |
| O3 | C22 | H22 | 109.5° | 109.5° |
| O3 | C22 | H22A | 109.5° | 109.5° |
| O3 | C22 | H22B | 109.5° | 109.5° |
| C1 | O1 | C2 | 108.0° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.5° |
| O1 | C1 | H1B | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| N4 | C9 | H9 | 109.5° | 109.5° |
| N4 | C9 | H9A | 109.5° | 109.5° |
| N4 | C9 | H9B | 109.4° | 109.5° |
| C12 | C11 | H11 | 118.8° | 119.7° |
| C11 | C12 | H12 | 121.4° | 120.1° |
| C14 | N5 | N6 | 104.4° | 109.8° |
| N5 | N6 | C16 | 113.6° | 108.0° |
| N5 | N6 | HN6 | 123.2° | 125.9° |
| C16 | N6 | HN6 | 123.2° | 126.0° |
| C18 | C19 | O2 | 122.8° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.4° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C5 | HN1 | 180.0° | 179.7° |
| C4 | N1 | C5 | N3 | 8.7° | 174.4° |
| N1 | C4 | C3 | C18 | 179.7° | 179.8° |
| C4 | N1 | C5 | N2 | 171.9° | 5.6° |
| N1 | C4 | C3 | C2 | 179.6° | 180.0° |
| N1 | C4 | C18 | C19 | 179.8° | 180.0° |
| N1 | C4 | C3 | H3 | 0.4° | 0.1° |
| N1 | C4 | C18 | H18 | 0.2° | 0.0° |
| N1 | C5 | N3 | N2 | 179.4° | 179.9° |
| N1 | C5 | N3 | C8 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 14.4° | 140.8° |
| C5 | N1 | C4 | C18 | 165.9° | 39.4° |
| N1 | C5 | N2 | C6 | 179.7° | 180.0° |
| N3 | C5 | N2 | C6 | 0.3° | 0.0° |
| C5 | N3 | C8 | C7 | 0.6° | 0.0° |
| C5 | N3 | C8 | N4 | 179.8° | 180.0° |
| N3 | C5 | N1 | HN1 | 171.3° | 5.3° |
| C8 | N3 | C5 | N2 | 0.6° | 0.0° |
| N3 | C8 | C7 | C6 | 0.4° | 0.1° |
| N3 | C8 | C7 | N4 | 179.6° | 179.9° |
| N3 | C8 | N4 | C10 | 165.5° | 84.9° |
| N3 | C8 | N4 | C9 | 10.3° | 95.1° |
| N3 | C8 | C7 | H7 | 179.6° | 180.0° |
| C4 | C3 | C2 | C21 | 0.3° | 0.0° |
| C4 | C3 | C2 | O1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C18 | C19 | 0.0° | 0.3° |
| C3 | C4 | N1 | HN1 | 165.6° | 39.5° |
| C3 | C4 | C18 | H18 | 180.0° | 179.8° |
| C4 | C18 | C19 | C21 | 0.1° | 0.0° |
| C18 | C4 | C3 | C2 | 0.2° | 0.3° |
| C4 | C18 | C19 | H18 | 180.0° | 179.9° |
| C4 | C18 | C19 | O2 | 179.7° | 179.8° |
| C18 | C4 | N1 | HN1 | 14.1° | 140.3° |
| C18 | C4 | C3 | H3 | 179.8° | 179.7° |
| C5 | N2 | C6 | C7 | 0.1° | 0.0° |
| N2 | C5 | N1 | HN1 | 8.1° | 174.7° |
| C5 | N2 | C6 | H6 | 180.0° | 180.0° |
| C7 | C6 | N2 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 0.1° | 0.1° |
| N2 | C6 | C7 | H7 | 179.9° | 179.9° |
| C7 | C8 | N4 | C10 | 14.1° | 95.0° |
| C7 | C8 | N4 | C9 | 170.2° | 85.0° |
| C8 | C7 | C6 | H6 | 179.9° | 179.9° |
| C8 | N4 | C10 | C17 | 138.5° | 2.6° |
| C8 | N4 | C10 | C9 | 175.9° | 180.0° |
| C8 | N4 | C10 | C11 | 41.1° | 177.7° |
| N4 | C8 | C7 | H7 | 0.0° | 0.1° |
| C8 | N4 | C9 | H9 | 34.4° | 90.0° |
| C8 | N4 | C9 | H9A | 85.6° | 150.0° |
| C8 | N4 | C9 | H9B | 154.4° | 30.0° |
| C17 | C10 | N4 | C11 | 179.6° | 179.7° |
| C10 | C17 | C16 | C13 | 0.5° | 0.5° |
| C10 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C10 | N4 | C9 | 45.6° | 177.4° |
| C17 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C17 | C16 | N6 | 179.7° | 179.9° |
| C17 | C10 | C11 | H11 | 180.0° | 180.0° |
| N4 | C10 | C17 | C16 | 179.8° | 180.0° |
| N4 | C10 | C11 | C12 | 179.6° | 179.7° |
| N4 | C10 | C17 | H17 | 0.2° | 0.0° |
| C10 | N4 | C9 | H9 | 141.9° | 90.0° |
| C10 | N4 | C9 | H9A | 98.1° | 30.0° |
| C10 | N4 | C9 | H9B | 21.9° | 150.0° |
| N4 | C10 | C11 | H11 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C17 | C16 | 0.2° | 0.2° |
| C11 | C10 | N4 | C9 | 134.7° | 2.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C17 | H17 | 179.8° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C12 | C13 | C14 | C16 | 179.7° | 179.8° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C16 | C17 | 0.6° | 0.5° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | N5 | 179.5° | 180.0° |
| C12 | C13 | C16 | N6 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C13 | C14 | C15 | N5 | 179.9° | 179.9° |
| C14 | C13 | C16 | C17 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C13 | C14 | N5 | N6 | 0.1° | 0.2° |
| C14 | C13 | C16 | N6 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 26.8° | 90.0° |
| C13 | C14 | C15 | H15A | 146.8° | 150.0° |
| C13 | C14 | C15 | H15B | 93.2° | 29.9° |
| C14 | C13 | C12 | H12 | 0.0° | 0.2° |
| C16 | C13 | C14 | C15 | 179.7° | 179.7° |
| C13 | C16 | C17 | N6 | 179.8° | 179.4° |
| C16 | C13 | C12 | C11 | 0.4° | 0.2° |
| C16 | C13 | C14 | N5 | 0.1° | 0.2° |
| C13 | C16 | N6 | N5 | 0.1° | 0.0° |
| C13 | C16 | C17 | H17 | 179.5° | 179.5° |
| C16 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C16 | N6 | HN6 | 179.9° | 179.8° |
| C15 | C14 | N5 | N6 | 179.8° | 179.8° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.1° |
| C17 | C16 | N6 | N5 | 179.7° | 179.5° |
| C17 | C16 | N6 | HN6 | 0.3° | 0.3° |
| C20 | O2 | C19 | C21 | 177.8° | 180.0° |
| C20 | O2 | C19 | C18 | 2.0° | 0.2° |
| O2 | C20 | H20 | H20A | 120.0° | 120.0° |
| O2 | C20 | H20 | H20B | 120.0° | 120.0° |
| O2 | C20 | H20A | H20B | 120.0° | 120.0° |
| C2 | C21 | C19 | O3 | 179.9° | 179.9° |
| C2 | C21 | O3 | C22 | 86.2° | 90.0° |
| C21 | C2 | O1 | C1 | 131.6° | 180.0° |
| C21 | C2 | O1 | C3 | 179.2° | 179.8° |
| C2 | C21 | C19 | C18 | 0.1° | 0.2° |
| C2 | C21 | C19 | O2 | 179.9° | 180.0° |
| C21 | C2 | C3 | H3 | 179.7° | 179.9° |
| C19 | C21 | O3 | C22 | 93.9° | 89.9° |
| C19 | C21 | C2 | O1 | 179.5° | 180.0° |
| C19 | C21 | C2 | C3 | 0.3° | 0.2° |
| C21 | C19 | C18 | O2 | 179.8° | 179.8° |
| C21 | C19 | C18 | H18 | 180.0° | 180.0° |
| O3 | C21 | C2 | O1 | 0.6° | 0.1° |
| O3 | C21 | C2 | C3 | 179.8° | 179.9° |
| O3 | C21 | C19 | C18 | 180.0° | 179.9° |
| O3 | C21 | C19 | O2 | 0.2° | 0.1° |
| C21 | O3 | C22 | H22 | 91.8° | 180.0° |
| C21 | O3 | C22 | H22A | 148.2° | 59.9° |
| C21 | O3 | C22 | H22B | 28.2° | 60.0° |
| O3 | C22 | H22 | H22A | 120.0° | 120.1° |
| O3 | C22 | H22 | H22B | 120.0° | 120.0° |
| O3 | C22 | H22A | H22B | 120.0° | 119.9° |
| C1 | O1 | C2 | C3 | 49.2° | 0.2° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | O1 | C1 | H1 | 167.3° | 60.0° |
| C2 | O1 | C1 | H1A | 72.6° | 60.0° |
| C2 | O1 | C1 | H1B | 47.3° | 180.0° |
| O1 | C2 | C3 | H3 | 0.5° | 0.3° |
| N4 | C9 | H9 | H9A | 120.0° | 120.0° |
| N4 | C9 | H9 | H9B | 120.0° | 120.1° |
| N4 | C9 | H9A | H9B | 120.0° | 120.0° |
| C14 | N5 | N6 | C16 | 0.1° | 0.1° |
| N5 | C14 | C15 | H15 | 153.4° | 90.0° |
| N5 | C14 | C15 | H15A | 33.3° | 29.9° |
| N5 | C14 | C15 | H15B | 86.7° | 150.0° |
| C14 | N5 | N6 | HN6 | 180.0° | 179.9° |
| N5 | N6 | C16 | HN6 | 180.0° | 179.8° |
| N6 | C16 | C17 | H17 | 0.3° | 0.1° |
| C19 | O2 | C20 | H20 | 34.9° | 180.0° |
| C19 | O2 | C20 | H20A | 154.9° | 60.0° |
| C19 | O2 | C20 | H20B | 85.1° | 60.0° |
| O2 | C19 | C18 | H18 | 0.2° | 0.2° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| H20 | C20 | H20A | H20B | 120.0° | 120.1° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.3° |
