KJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | O13 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.35Å | Aromatic |
| O13 | C14 | sing | 1.35Å | 1.31Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C15 | sing | 1.47Å | 1.36Å | Aromatic |
| C14 | C26 | sing | 1.48Å | 1.35Å | |
| C14 | C15 | doub | 1.37Å | 1.35Å | Aromatic |
| C6 | N | sing | 1.38Å | 1.34Å | |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CA | sing | 1.51Å | 1.42Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.35Å | |
| N | CA | sing | 1.46Å | 1.48Å | |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| CA | C | sing | 1.53Å | 1.52Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C | O | sing | 1.43Å | 1.42Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | N22 | sing | 1.40Å | 1.35Å | |
| N22 | C23 | sing | 1.35Å | 1.35Å | |
| C23 | O25 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| N22 | H4 | sing | 0.97Å | 1.00Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| CA | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C10 | C9 | H21 | 120.1° | 120.0° |
| C9 | C10 | H22 | 120.2° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | H20 | 119.6° | 120.0° |
| C8 | C9 | H21 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H22 | 120.2° | 120.0° |
| C10 | C11 | H23 | 119.7° | 120.1° |
| C4 | N3 | C2 | 120.1° | 120.8° |
| N3 | C4 | N5 | 117.8° | 122.8° |
| N3 | C4 | H14 | 121.1° | 118.6° |
| N3 | C2 | O13 | 129.4° | 133.9° |
| N3 | C2 | C1 | 122.0° | 118.4° |
| C4 | N5 | C6 | 119.7° | 120.9° |
| N5 | C4 | H14 | 121.1° | 118.6° |
| C8 | C7 | C12 | 118.6° | 120.0° |
| C8 | C7 | CA | 122.6° | 120.0° |
| C7 | C8 | H20 | 119.5° | 120.0° |
| C30 | C31 | C26 | 121.0° | 119.8° |
| C31 | C30 | C29 | 120.2° | 120.1° |
| C31 | C30 | H12 | 119.9° | 119.9° |
| C30 | C31 | H13 | 119.5° | 120.1° |
| C31 | C26 | C14 | 117.8° | 120.1° |
| C31 | C26 | C27 | 118.2° | 119.7° |
| C26 | C31 | H13 | 119.5° | 120.1° |
| O13 | C2 | C1 | 108.5° | 107.7° |
| C2 | O13 | C14 | 109.5° | 111.2° |
| C2 | C1 | C6 | 118.1° | 118.9° |
| C2 | C1 | C15 | 106.0° | 105.9° |
| O13 | C14 | C26 | 121.0° | 125.2° |
| O13 | C14 | C15 | 107.7° | 109.5° |
| C30 | C29 | C28 | 119.5° | 120.3° |
| C30 | C29 | H11 | 120.2° | 119.8° |
| C29 | C30 | H12 | 119.9° | 119.9° |
| N5 | C6 | C1 | 122.3° | 118.3° |
| N5 | C6 | N | 118.5° | 120.8° |
| C11 | C12 | C7 | 120.5° | 119.9° |
| C12 | C11 | H23 | 119.8° | 119.9° |
| C11 | C12 | H24 | 119.8° | 120.1° |
| C6 | C1 | C15 | 135.9° | 135.2° |
| C1 | C6 | N | 119.1° | 120.9° |
| C1 | C15 | C14 | 108.3° | 105.7° |
| C1 | C15 | C16 | 125.5° | 127.2° |
| C26 | C14 | C15 | 131.3° | 125.3° |
| C14 | C26 | C27 | 124.0° | 120.1° |
| C14 | C15 | C16 | 126.2° | 127.1° |
| C6 | N | CA | 124.4° | 120.0° |
| C6 | N | H15 | 105.7° | 120.0° |
| C26 | C27 | C28 | 120.6° | 119.8° |
| C26 | C27 | H9 | 119.7° | 120.1° |
| C12 | C7 | CA | 118.8° | 120.0° |
| C7 | C12 | H24 | 119.8° | 120.0° |
| C7 | CA | N | 111.9° | 109.5° |
| C7 | CA | C | 111.0° | 109.4° |
| C7 | CA | H16 | 110.0° | 109.5° |
| C29 | C28 | C27 | 120.5° | 120.1° |
| C29 | C28 | H10 | 119.7° | 119.9° |
| C28 | C29 | H11 | 120.3° | 119.9° |
| C15 | C16 | C17 | 122.2° | 120.1° |
| C15 | C16 | C21 | 119.3° | 120.1° |
| N | CA | C | 106.1° | 109.5° |
| CA | N | H15 | 105.6° | 120.1° |
| N | CA | H16 | 109.1° | 109.5° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C17 | C16 | C21 | 118.5° | 119.8° |
| C16 | C17 | H8 | 120.1° | 120.0° |
| C17 | C18 | C19 | 121.0° | 120.3° |
| C17 | C18 | H7 | 119.5° | 119.8° |
| C18 | C17 | H8 | 120.0° | 120.1° |
| C16 | C21 | C20 | 122.3° | 119.8° |
| C16 | C21 | H5 | 118.9° | 120.1° |
| C28 | C27 | H9 | 119.7° | 120.0° |
| C27 | C28 | H10 | 119.8° | 119.9° |
| CA | C | O | 104.8° | 109.5° |
| C | CA | H16 | 108.6° | 109.5° |
| CA | C | H17 | 110.6° | 109.5° |
| CA | C | H18 | 110.6° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C18 | C19 | H6 | 120.0° | 120.0° |
| C19 | C18 | H7 | 119.5° | 119.9° |
| O | C | H17 | 110.6° | 109.4° |
| O | C | H18 | 110.6° | 109.4° |
| C | O | H19 | 109.5° | 114.0° |
| C21 | C20 | C19 | 118.3° | 120.0° |
| C21 | C20 | N22 | 117.8° | 120.0° |
| C20 | C21 | H5 | 118.9° | 120.2° |
| C19 | C20 | N22 | 123.9° | 120.0° |
| C20 | C19 | H6 | 120.0° | 119.9° |
| C20 | N22 | C23 | 122.3° | 120.0° |
| C20 | N22 | H4 | 118.9° | 120.0° |
| N22 | C23 | O25 | 126.0° | 120.0° |
| N22 | C23 | C24 | 114.2° | 120.0° |
| C23 | N22 | H4 | 118.8° | 120.0° |
| O25 | C23 | C24 | 119.8° | 120.0° |
| C23 | C24 | H1 | 109.5° | 109.4° |
| C23 | C24 | H2 | 109.4° | 109.5° |
| C23 | C24 | H3 | 109.4° | 109.5° |
| H1 | C24 | H2 | 109.5° | 109.5° |
| H1 | C24 | H3 | 109.5° | 109.4° |
| H2 | C24 | H3 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H20 | 179.6° | 180.0° |
| C9 | C10 | C11 | H23 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | C7 | H20 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| C9 | C8 | C7 | CA | 179.3° | 179.7° |
| C8 | C9 | C10 | H22 | 179.6° | 179.9° |
| C10 | C11 | C12 | H23 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.4° | 0.1° |
| C11 | C10 | C9 | H21 | 179.6° | 180.0° |
| C10 | C11 | C12 | H24 | 179.7° | 179.7° |
| N3 | C4 | N5 | H14 | 180.0° | 179.9° |
| C4 | N3 | C2 | O13 | 179.7° | 180.0° |
| C4 | N3 | C2 | C1 | 0.1° | 0.1° |
| N3 | C4 | N5 | C6 | 0.7° | 0.1° |
| C2 | N3 | C4 | N5 | 0.1° | 0.1° |
| N3 | C2 | O13 | C1 | 179.8° | 179.9° |
| N3 | C2 | O13 | C14 | 179.8° | 180.0° |
| N3 | C2 | C1 | C6 | 0.7° | 0.1° |
| N3 | C2 | C1 | C15 | 179.9° | 179.9° |
| C2 | N3 | C4 | H14 | 179.9° | 180.0° |
| C4 | N5 | C6 | C1 | 1.3° | 0.3° |
| C4 | N5 | C6 | N | 178.3° | 180.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C8 | C7 | C12 | CA | 179.5° | 179.8° |
| C8 | C7 | CA | N | 15.7° | 40.2° |
| C8 | C7 | CA | C | 102.6° | 79.7° |
| C8 | C7 | CA | H16 | 137.1° | 160.3° |
| C7 | C8 | C9 | H21 | 179.6° | 180.0° |
| C8 | C7 | C12 | H24 | 179.7° | 179.7° |
| C30 | C31 | C26 | H13 | 180.0° | 179.5° |
| C31 | C30 | C29 | H12 | 180.0° | 179.8° |
| C30 | C31 | C26 | C14 | 179.4° | 179.8° |
| C30 | C31 | C26 | C27 | 0.6° | 0.5° |
| C31 | C30 | C29 | C28 | 0.1° | 0.3° |
| C31 | C30 | C29 | H11 | 179.9° | 179.8° |
| C31 | C26 | C14 | O13 | 25.1° | 46.4° |
| C26 | C31 | C30 | C29 | 0.2° | 0.6° |
| C31 | C26 | C14 | C27 | 178.7° | 179.7° |
| C31 | C26 | C14 | C15 | 154.0° | 133.6° |
| C31 | C26 | C27 | C28 | 0.8° | 0.2° |
| C31 | C26 | C27 | H9 | 179.2° | 179.7° |
| C26 | C31 | C30 | H12 | 179.8° | 179.7° |
| O13 | C2 | C1 | C6 | 179.2° | 179.8° |
| O13 | C2 | C1 | C15 | 0.3° | 0.1° |
| C2 | O13 | C14 | C26 | 179.6° | 179.9° |
| C2 | O13 | C14 | C15 | 0.3° | 0.0° |
| C1 | C2 | O13 | C14 | 0.0° | 0.0° |
| C2 | C1 | C6 | N5 | 1.3° | 0.3° |
| C2 | C1 | C6 | C15 | 179.2° | 179.9° |
| C2 | C1 | C15 | C14 | 0.4° | 0.1° |
| C2 | C1 | C6 | N | 178.2° | 180.0° |
| C2 | C1 | C15 | C16 | 179.2° | 180.0° |
| O13 | C14 | C15 | C1 | 0.5° | 0.1° |
| O13 | C14 | C26 | C15 | 179.1° | 179.9° |
| O13 | C14 | C26 | C27 | 153.6° | 133.3° |
| O13 | C14 | C15 | C16 | 179.2° | 180.0° |
| C30 | C29 | C28 | H11 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | H10 | 179.9° | 179.9° |
| C29 | C30 | C31 | H13 | 179.8° | 180.0° |
| N5 | C6 | C1 | N | 176.9° | 179.7° |
| N5 | C6 | C1 | C15 | 179.5° | 179.8° |
| N5 | C6 | N | CA | 22.6° | 0.2° |
| C6 | N5 | C4 | H14 | 179.3° | 179.8° |
| N5 | C6 | N | H15 | 99.4° | 179.8° |
| C11 | C12 | C7 | H24 | 180.0° | 179.7° |
| C11 | C12 | C7 | CA | 179.8° | 179.7° |
| C12 | C11 | C10 | H22 | 180.0° | 179.9° |
| C6 | C1 | C15 | C14 | 178.9° | 179.8° |
| C6 | C1 | C15 | C16 | 0.1° | 0.1° |
| C1 | C6 | N | CA | 160.3° | 180.0° |
| C1 | C6 | N | H15 | 77.7° | 0.0° |
| C1 | C15 | C14 | C26 | 179.6° | 179.8° |
| C1 | C15 | C14 | C16 | 178.7° | 179.9° |
| C15 | C1 | C6 | N | 2.5° | 0.0° |
| C1 | C15 | C16 | C17 | 117.2° | 67.6° |
| C1 | C15 | C16 | C21 | 63.4° | 112.1° |
| C26 | C14 | C15 | C16 | 1.7° | 0.0° |
| C14 | C26 | C27 | C28 | 179.5° | 179.9° |
| C14 | C26 | C27 | H9 | 0.5° | 0.0° |
| C14 | C26 | C31 | H13 | 0.6° | 0.3° |
| C15 | C14 | C26 | C27 | 27.3° | 46.8° |
| C14 | C15 | C16 | C17 | 64.3° | 112.6° |
| C14 | C15 | C16 | C21 | 115.1° | 67.7° |
| C6 | N | CA | C7 | 73.9° | 155.0° |
| C6 | N | CA | H15 | 122.0° | 180.0° |
| C6 | N | CA | C | 164.9° | 85.1° |
| C6 | N | CA | H16 | 48.1° | 35.0° |
| C26 | C27 | C28 | C29 | 0.5° | 0.1° |
| C26 | C27 | C28 | H9 | 180.0° | 180.0° |
| C26 | C27 | C28 | H10 | 179.5° | 180.0° |
| C27 | C26 | C31 | H13 | 179.3° | 180.0° |
| C12 | C7 | CA | N | 163.7° | 140.0° |
| C12 | C7 | CA | C | 77.9° | 100.0° |
| C12 | C7 | CA | H16 | 42.3° | 19.9° |
| C12 | C7 | C8 | H20 | 179.9° | 180.0° |
| C7 | C12 | C11 | H23 | 179.6° | 180.0° |
| C7 | CA | N | C | 121.2° | 119.9° |
| C7 | CA | N | H16 | 122.0° | 120.0° |
| C7 | CA | C | H16 | 121.1° | 120.0° |
| C7 | CA | C | O | 105.8° | 55.0° |
| C7 | CA | N | H15 | 48.2° | 25.0° |
| C7 | CA | C | H17 | 13.5° | 175.0° |
| C7 | CA | C | H18 | 135.0° | 65.0° |
| CA | C7 | C8 | H20 | 0.7° | 0.2° |
| CA | C7 | C12 | H24 | 0.3° | 0.1° |
| C29 | C28 | C27 | H10 | 180.0° | 179.9° |
| C29 | C28 | C27 | H9 | 179.5° | 180.0° |
| C28 | C29 | C30 | H12 | 179.9° | 180.0° |
| C15 | C16 | C17 | C21 | 179.4° | 179.7° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C21 | C20 | 179.7° | 179.7° |
| C15 | C16 | C21 | H5 | 0.2° | 0.3° |
| C15 | C16 | C17 | H8 | 0.2° | 0.3° |
| N | CA | C | H16 | 117.2° | 120.1° |
| N | CA | C | O | 132.4° | 65.0° |
| N | CA | C | H17 | 108.3° | 55.0° |
| N | CA | C | H18 | 13.2° | 175.1° |
| C16 | C17 | C18 | H8 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C17 | C16 | C21 | C20 | 0.3° | 0.0° |
| C17 | C16 | C21 | H5 | 179.7° | 180.0° |
| C16 | C17 | C18 | H7 | 179.7° | 179.7° |
| C18 | C17 | C16 | C21 | 0.4° | 0.2° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.2° | 0.0° |
| C17 | C18 | C19 | H6 | 178.8° | 180.0° |
| C16 | C21 | C20 | H5 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.6° | 0.2° |
| C16 | C21 | C20 | N22 | 178.1° | 180.0° |
| C21 | C16 | C17 | H8 | 179.6° | 180.0° |
| C27 | C28 | C29 | H11 | 179.9° | 179.9° |
| CA | C | O | H17 | 119.2° | 120.0° |
| CA | C | O | H18 | 119.2° | 120.0° |
| C | CA | N | H15 | 73.0° | 95.0° |
| CA | C | H17 | H18 | 122.1° | 120.0° |
| CA | C | O | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.3° | 0.2° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | N22 | 178.7° | 179.9° |
| C19 | C18 | C17 | H8 | 179.7° | 180.0° |
| O | C | CA | H16 | 15.3° | 175.0° |
| O | C | H17 | H18 | 122.2° | 120.0° |
| C21 | C20 | C19 | N22 | 177.4° | 179.7° |
| C21 | C20 | N22 | C23 | 144.8° | 35.6° |
| C21 | C20 | N22 | H4 | 35.2° | 144.5° |
| C21 | C20 | C19 | H6 | 178.7° | 179.7° |
| C19 | C20 | N22 | C23 | 37.8° | 144.7° |
| C19 | C20 | N22 | H4 | 142.2° | 35.2° |
| C19 | C20 | C21 | H5 | 179.5° | 179.8° |
| C20 | C19 | C18 | H7 | 178.8° | 180.0° |
| C20 | N22 | C23 | H4 | 180.0° | 179.9° |
| C20 | N22 | C23 | O25 | 1.3° | 4.9° |
| C20 | N22 | C23 | C24 | 179.0° | 175.1° |
| N22 | C20 | C21 | H5 | 1.9° | 0.1° |
| N22 | C20 | C19 | H6 | 1.3° | 0.0° |
| N22 | C23 | O25 | C24 | 179.8° | 180.0° |
| N22 | C23 | C24 | H1 | 179.8° | 90.1° |
| N22 | C23 | C24 | H2 | 59.8° | 29.9° |
| N22 | C23 | C24 | H3 | 60.2° | 150.0° |
| O25 | C23 | C24 | H1 | 0.0° | 90.0° |
| O25 | C23 | C24 | H2 | 120.0° | 150.0° |
| O25 | C23 | C24 | H3 | 120.0° | 30.0° |
| O25 | C23 | N22 | H4 | 178.8° | 175.2° |
| C23 | C24 | H1 | H2 | 120.0° | 120.0° |
| C23 | C24 | H1 | H3 | 120.0° | 120.0° |
| C23 | C24 | H2 | H3 | 119.9° | 120.0° |
| C24 | C23 | N22 | H4 | 1.0° | 4.8° |
| H1 | C24 | H2 | H3 | 120.0° | 120.0° |
| H6 | C19 | C18 | H7 | 1.2° | 0.0° |
| H7 | C18 | C17 | H8 | 0.3° | 0.1° |
| H9 | C27 | C28 | H10 | 0.5° | 0.1° |
| H10 | C28 | C29 | H11 | 0.1° | 0.0° |
| H11 | C29 | C30 | H12 | 0.0° | 0.0° |
| H12 | C30 | C31 | H13 | 0.2° | 0.2° |
| H15 | N | CA | H16 | 170.1° | 145.0° |
| H16 | CA | C | H17 | 134.5° | 65.1° |
| H16 | CA | C | H18 | 104.0° | 55.0° |
| H17 | C | O | H19 | 60.7° | 60.0° |
| H18 | C | O | H19 | 60.8° | 60.0° |
| H20 | C8 | C9 | H21 | 0.4° | 0.1° |
| H21 | C9 | C10 | H22 | 0.3° | 0.0° |
| H22 | C10 | C11 | H23 | 0.1° | 0.0° |
| H23 | C11 | C12 | H24 | 0.4° | 0.3° |
