6XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | sing | 1.53Å | 1.49Å | |
| C30 | C29 | sing | 1.53Å | 1.48Å | |
| C31 | C29 | sing | 1.53Å | 1.48Å | |
| C29 | N28 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N28 | C19 | sing | 1.38Å | 1.39Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| N16 | C7 | sing | 1.40Å | 1.41Å | |
| N16 | C17 | sing | 1.38Å | 1.39Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.50Å | |
| C17 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| N15 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.38Å | Aromatic |
| N20 | N25 | sing | 1.40Å | 1.37Å | Aromatic |
| N22 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.41Å | |
| C21 | C23 | doub | 1.41Å | 1.39Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C2 | sing | 1.35Å | 1.36Å | |
| C24 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C23 | C26 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C26 | N27 | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N15 | H19 | sing | 1.01Å | 1.00Å | |
| N15 | H20 | sing | 1.01Å | 1.00Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| N28 | H24 | sing | 0.97Å | 1.00Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 59.8° | 60.0° |
| C30 | C31 | C29 | 59.9° | 60.0° |
| C31 | C30 | H13 | 120.0° | 117.5° |
| C31 | C30 | H14 | 120.0° | 117.5° |
| C30 | C31 | H15 | 120.0° | 117.5° |
| C30 | C31 | H16 | 120.0° | 117.5° |
| C30 | C29 | C31 | 60.3° | 60.0° |
| C30 | C29 | N28 | 118.4° | 117.5° |
| C29 | C30 | H13 | 120.0° | 117.4° |
| C29 | C30 | H14 | 120.0° | 117.5° |
| C30 | C29 | H25 | 115.9° | 117.6° |
| C31 | C29 | N28 | 118.5° | 117.5° |
| C29 | C31 | H15 | 120.0° | 117.5° |
| C29 | C31 | H16 | 120.0° | 117.5° |
| C31 | C29 | H25 | 115.9° | 117.5° |
| C29 | N28 | C19 | 121.3° | 120.0° |
| C29 | N28 | H24 | 106.4° | 120.0° |
| N28 | C29 | H25 | 116.2° | 115.5° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C8 | C9 | C10 | 121.2° | 120.1° |
| C9 | C8 | H4 | 119.9° | 119.9° |
| C8 | C9 | H5 | 119.4° | 119.9° |
| C8 | C7 | N16 | 115.7° | 120.0° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C7 | C8 | H4 | 119.9° | 120.0° |
| N28 | C19 | C18 | 123.6° | 120.5° |
| N28 | C19 | N20 | 119.8° | 120.5° |
| C19 | N28 | H24 | 106.5° | 120.0° |
| C9 | C10 | C11 | 121.8° | 120.0° |
| C9 | C10 | C5 | 118.6° | 120.1° |
| C10 | C9 | H5 | 119.4° | 120.0° |
| C19 | C18 | C17 | 120.3° | 119.3° |
| C18 | C19 | N20 | 116.7° | 119.0° |
| C19 | C18 | H23 | 119.9° | 120.3° |
| C18 | C17 | N16 | 120.8° | 120.0° |
| C18 | C17 | N22 | 122.4° | 120.0° |
| C17 | C18 | H23 | 119.9° | 120.4° |
| C7 | N16 | C17 | 136.4° | 120.0° |
| N16 | C7 | C6 | 124.5° | 120.1° |
| C7 | N16 | H22 | 111.8° | 120.0° |
| N16 | C17 | N22 | 116.8° | 120.0° |
| C17 | N16 | H22 | 111.8° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C7 | C6 | H18 | 120.0° | 120.0° |
| C19 | N20 | C21 | 121.2° | 119.8° |
| C19 | N20 | N25 | 126.2° | 132.1° |
| C12 | C13 | C14 | 120.0° | 117.5° |
| C12 | C13 | C11 | 60.1° | 60.0° |
| C13 | C12 | C11 | 60.3° | 60.0° |
| C13 | C12 | H7 | 120.0° | 117.5° |
| C13 | C12 | H8 | 120.0° | 117.5° |
| C12 | C13 | H9 | 116.7° | 117.5° |
| C14 | C13 | C11 | 115.5° | 117.5° |
| C13 | C14 | N15 | 109.3° | 109.5° |
| C14 | C13 | H9 | 116.2° | 115.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C11 | C12 | 59.6° | 60.0° |
| C13 | C11 | C10 | 121.7° | 117.5° |
| C13 | C11 | H6 | 113.8° | 117.5° |
| C11 | C13 | H9 | 116.5° | 117.6° |
| C17 | N22 | C21 | 116.8° | 121.0° |
| C12 | C11 | C10 | 124.0° | 117.5° |
| C12 | C11 | H6 | 113.8° | 117.5° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C12 | H8 | 120.0° | 117.5° |
| N15 | C14 | H10 | 109.5° | 109.4° |
| N15 | C14 | H11 | 109.5° | 109.4° |
| C14 | N15 | H19 | 109.5° | 111.0° |
| C14 | N15 | H20 | 109.5° | 111.0° |
| C11 | C10 | C5 | 119.6° | 119.9° |
| C10 | C11 | H6 | 113.5° | 115.6° |
| C10 | C5 | C6 | 120.1° | 119.9° |
| C10 | C5 | N4 | 118.6° | 120.0° |
| C6 | C5 | N4 | 119.3° | 120.1° |
| C5 | C6 | H18 | 120.0° | 120.0° |
| C21 | N20 | N25 | 112.6° | 108.1° |
| N20 | C21 | N22 | 122.7° | 120.9° |
| N20 | C21 | C23 | 105.1° | 106.7° |
| N20 | N25 | C24 | 104.1° | 109.6° |
| N22 | C21 | C23 | 132.2° | 132.4° |
| C5 | N4 | C2 | 133.4° | 120.0° |
| C5 | N4 | H17 | 113.3° | 120.0° |
| C21 | C23 | C24 | 105.3° | 106.9° |
| C21 | C23 | C26 | 126.6° | 126.6° |
| N25 | C24 | C23 | 113.0° | 108.7° |
| N25 | C24 | H12 | 123.5° | 125.7° |
| N4 | C2 | C1 | 114.9° | 120.0° |
| N4 | C2 | O3 | 122.6° | 120.0° |
| C2 | N4 | H17 | 113.3° | 120.0° |
| C24 | C23 | C26 | 128.1° | 126.5° |
| C23 | C24 | H12 | 123.5° | 125.6° |
| C23 | C26 | N27 | 177.9° | 179.9° |
| C1 | C2 | O3 | 122.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 115.6° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 115.6° |
| H15 | C31 | H16 | 109.5° | 115.6° |
| H19 | N15 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H13 | 109.4° | 107.5° |
| C31 | C30 | C29 | H14 | 109.4° | 107.5° |
| C30 | C31 | C29 | H15 | 109.4° | 107.5° |
| C30 | C31 | C29 | H16 | 109.5° | 107.5° |
| C31 | C30 | C29 | N28 | 108.5° | 107.5° |
| C31 | C30 | H13 | H14 | 144.8° | 145.7° |
| C30 | C31 | H15 | H16 | 144.8° | 145.7° |
| C31 | C30 | C29 | H25 | 106.4° | 107.5° |
| C30 | C29 | N28 | H25 | 145.0° | 145.7° |
| C30 | C29 | N28 | C19 | 150.8° | 150.3° |
| C29 | C30 | H13 | H14 | 144.8° | 145.7° |
| C30 | C29 | N28 | H24 | 87.6° | 29.7° |
| C31 | C29 | N28 | H25 | 145.3° | 145.7° |
| C31 | C29 | N28 | C19 | 81.1° | 141.0° |
| C29 | C31 | H15 | H16 | 144.8° | 145.7° |
| C31 | C29 | N28 | H24 | 157.2° | 38.9° |
| C29 | N28 | C19 | H24 | 121.6° | 180.0° |
| C29 | N28 | C19 | C18 | 1.0° | 5.2° |
| C29 | N28 | C19 | N20 | 179.6° | 175.1° |
| N28 | C29 | C30 | H13 | 142.1° | 145.0° |
| N28 | C29 | C30 | H14 | 1.0° | 0.0° |
| N28 | C29 | C31 | H15 | 1.2° | 0.0° |
| N28 | C29 | C31 | H16 | 142.3° | 145.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | N16 | 176.4° | 179.7° |
| C9 | C8 | C7 | C6 | 0.0° | 0.1° |
| C8 | C9 | C10 | C11 | 178.2° | 180.0° |
| C8 | C9 | C10 | C5 | 0.3° | 0.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.1° |
| C8 | C7 | N16 | C6 | 176.3° | 179.7° |
| C8 | C7 | N16 | C17 | 161.5° | 34.9° |
| C8 | C7 | C6 | C5 | 4.6° | 0.0° |
| C7 | C8 | C9 | H5 | 177.6° | 180.0° |
| C8 | C7 | C6 | H18 | 175.4° | 180.0° |
| C8 | C7 | N16 | H22 | 18.5° | 145.1° |
| N28 | C19 | C18 | N20 | 179.4° | 179.7° |
| N28 | C19 | C18 | C17 | 178.8° | 179.8° |
| N28 | C19 | N20 | C21 | 178.8° | 179.7° |
| N28 | C19 | N20 | N25 | 1.0° | 0.3° |
| N28 | C19 | C18 | H23 | 1.3° | 0.3° |
| C19 | N28 | C29 | H25 | 64.2° | 4.6° |
| C9 | C10 | C11 | C13 | 40.9° | 59.9° |
| C9 | C10 | C11 | C12 | 31.6° | 8.8° |
| C9 | C10 | C11 | C5 | 178.5° | 180.0° |
| C9 | C10 | C5 | C6 | 4.3° | 0.0° |
| C9 | C10 | C5 | N4 | 159.5° | 179.9° |
| C10 | C9 | C8 | H4 | 177.6° | 180.0° |
| C9 | C10 | C11 | H6 | 177.3° | 154.4° |
| C19 | C18 | C17 | H23 | 180.0° | 179.9° |
| C19 | C18 | C17 | N16 | 177.0° | 180.0° |
| C19 | C18 | C17 | N22 | 0.1° | 0.1° |
| C18 | C19 | N20 | C21 | 0.6° | 0.0° |
| C18 | C19 | N20 | N25 | 179.6° | 180.0° |
| C18 | C19 | N28 | H24 | 122.6° | 174.9° |
| C18 | C17 | N16 | C7 | 179.1° | 174.6° |
| C18 | C17 | N16 | N22 | 177.3° | 179.9° |
| C17 | C18 | C19 | N20 | 0.7° | 0.0° |
| C18 | C17 | N22 | C21 | 0.9° | 0.1° |
| C18 | C17 | N16 | H22 | 0.9° | 5.5° |
| C7 | N16 | C17 | H22 | 180.0° | 179.9° |
| C7 | N16 | C17 | N22 | 3.6° | 5.5° |
| N16 | C7 | C6 | C5 | 171.5° | 179.7° |
| N16 | C7 | C8 | H4 | 3.6° | 0.3° |
| N16 | C7 | C6 | H18 | 8.5° | 0.3° |
| C17 | N16 | C7 | C6 | 14.8° | 145.4° |
| N16 | C17 | N22 | C21 | 176.3° | 180.0° |
| N16 | C17 | C18 | H23 | 2.9° | 0.1° |
| C7 | C6 | C5 | C10 | 6.7° | 0.0° |
| C7 | C6 | C5 | H18 | 180.0° | 180.0° |
| C7 | C6 | C5 | N4 | 156.9° | 179.9° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C6 | C7 | N16 | H22 | 165.3° | 34.5° |
| C19 | N20 | C21 | N25 | 179.8° | 180.0° |
| C19 | N20 | C21 | N22 | 0.2° | 0.0° |
| C19 | N20 | C21 | C23 | 180.0° | 180.0° |
| C19 | N20 | N25 | C24 | 179.9° | 180.0° |
| N20 | C19 | C18 | H23 | 179.3° | 180.0° |
| N20 | C19 | N28 | H24 | 58.0° | 4.8° |
| C12 | C13 | C14 | C11 | 68.7° | 68.6° |
| C12 | C13 | C14 | H9 | 149.5° | 145.7° |
| C12 | C13 | C11 | H9 | 107.0° | 107.5° |
| C13 | C12 | C11 | H7 | 109.6° | 107.5° |
| C13 | C12 | C11 | H8 | 109.6° | 107.5° |
| C12 | C13 | C14 | N15 | 154.8° | 116.4° |
| C13 | C12 | C11 | C10 | 109.9° | 107.5° |
| C12 | C13 | C11 | H6 | 104.7° | 107.5° |
| C13 | C12 | H7 | H8 | 144.6° | 145.7° |
| C12 | C13 | C14 | H10 | 34.8° | 123.6° |
| C12 | C13 | C14 | H11 | 85.2° | 3.6° |
| C14 | C13 | C11 | H9 | 141.7° | 145.0° |
| C13 | C14 | N15 | H10 | 119.9° | 120.0° |
| C13 | C14 | N15 | H11 | 120.0° | 120.0° |
| C14 | C13 | C11 | C10 | 135.1° | 145.0° |
| C14 | C13 | C11 | H6 | 6.7° | 0.0° |
| C14 | C13 | C12 | H7 | 146.5° | 0.0° |
| C14 | C13 | C12 | H8 | 5.6° | 145.0° |
| C13 | C14 | H10 | H11 | 120.1° | 120.0° |
| C13 | C14 | N15 | H19 | 180.0° | 180.0° |
| C13 | C14 | N15 | H20 | 60.0° | 56.0° |
| C11 | C13 | C14 | N15 | 86.1° | 175.0° |
| C13 | C11 | C10 | H6 | 141.8° | 145.7° |
| C13 | C11 | C10 | C5 | 140.6° | 120.1° |
| C11 | C13 | C14 | H10 | 33.9° | 55.0° |
| C11 | C13 | C14 | H11 | 153.9° | 65.0° |
| C17 | N22 | C21 | N20 | 1.0° | 0.1° |
| C17 | N22 | C21 | C23 | 179.3° | 179.9° |
| N22 | C17 | N16 | H22 | 176.4° | 174.4° |
| N22 | C17 | C18 | H23 | 179.9° | 180.0° |
| C12 | C11 | C10 | H6 | 145.6° | 145.7° |
| C12 | C11 | C10 | C5 | 146.8° | 171.2° |
| C11 | C12 | H7 | H8 | 144.6° | 145.7° |
| N15 | C14 | C13 | H9 | 55.7° | 29.3° |
| N15 | C14 | H10 | H11 | 120.1° | 120.0° |
| C14 | N15 | H19 | H20 | 120.0° | 123.9° |
| C11 | C10 | C5 | C6 | 177.2° | 180.0° |
| C11 | C10 | C5 | N4 | 19.0° | 0.0° |
| C11 | C10 | C9 | H5 | 1.8° | 0.0° |
| C10 | C11 | C12 | H7 | 0.3° | 145.0° |
| C10 | C11 | C12 | H8 | 140.6° | 0.0° |
| C10 | C11 | C13 | H9 | 6.6° | 0.0° |
| C10 | C5 | C6 | N4 | 163.7° | 179.9° |
| C10 | C5 | N4 | C2 | 169.9° | 154.3° |
| C5 | C10 | C9 | H5 | 179.7° | 180.0° |
| C5 | C10 | C11 | H6 | 1.2° | 25.6° |
| C10 | C5 | N4 | H17 | 10.1° | 25.7° |
| C10 | C5 | C6 | H18 | 173.3° | 180.0° |
| C6 | C5 | N4 | C2 | 6.0° | 25.6° |
| C6 | C5 | N4 | H17 | 174.0° | 154.4° |
| N20 | C21 | N22 | C23 | 179.7° | 180.0° |
| C21 | N20 | N25 | C24 | 0.2° | 0.0° |
| N20 | C21 | C23 | C24 | 0.0° | 0.0° |
| N20 | C21 | C23 | C26 | 178.1° | 180.0° |
| N25 | N20 | C21 | N22 | 179.6° | 180.0° |
| N25 | N20 | C21 | C23 | 0.2° | 0.0° |
| N20 | N25 | C24 | C23 | 0.3° | 0.0° |
| N20 | N25 | C24 | H12 | 179.7° | 179.9° |
| N22 | C21 | C23 | C24 | 179.7° | 180.0° |
| N22 | C21 | C23 | C26 | 1.6° | 0.1° |
| C5 | N4 | C2 | H17 | 180.0° | 180.0° |
| C5 | N4 | C2 | C1 | 68.5° | 176.2° |
| C5 | N4 | C2 | O3 | 118.8° | 3.8° |
| N4 | C5 | C6 | H18 | 23.1° | 0.0° |
| C21 | C23 | C24 | N25 | 0.2° | 0.0° |
| C21 | C23 | C24 | C26 | 178.1° | 180.0° |
| C21 | C23 | C26 | N27 | 9.2° | 28.4° |
| C21 | C23 | C24 | H12 | 179.8° | 179.9° |
| N25 | C24 | C23 | H12 | 180.0° | 179.9° |
| N25 | C24 | C23 | C26 | 177.9° | 180.0° |
| N4 | C2 | C1 | O3 | 172.8° | 180.0° |
| N4 | C2 | C1 | H1 | 172.8° | 90.0° |
| N4 | C2 | C1 | H2 | 67.2° | 30.0° |
| N4 | C2 | C1 | H3 | 52.8° | 150.0° |
| C24 | C23 | C26 | N27 | 168.4° | 151.7° |
| C26 | C23 | C24 | H12 | 2.1° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N4 | H17 | 111.5° | 3.8° |
| O3 | C2 | C1 | H1 | 0.0° | 90.0° |
| O3 | C2 | C1 | H2 | 120.0° | 150.0° |
| O3 | C2 | C1 | H3 | 120.0° | 30.0° |
| O3 | C2 | N4 | H17 | 61.3° | 176.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C9 | H5 | 2.4° | 0.0° |
| H6 | C11 | C12 | H7 | 145.8° | 0.0° |
| H6 | C11 | C12 | H8 | 4.9° | 145.0° |
| H6 | C11 | C13 | H9 | 148.3° | 145.0° |
| H7 | C12 | C13 | H9 | 2.9° | 145.0° |
| H8 | C12 | C13 | H9 | 143.8° | 0.0° |
| H9 | C13 | C14 | H10 | 175.6° | 90.7° |
| H9 | C13 | C14 | H11 | 64.3° | 149.3° |
| H10 | C14 | N15 | H19 | 60.1° | 60.0° |
| H10 | C14 | N15 | H20 | 179.9° | 176.1° |
| H11 | C14 | N15 | H19 | 60.0° | 60.0° |
| H11 | C14 | N15 | H20 | 60.0° | 64.0° |
| H13 | C30 | C31 | H15 | 141.2° | 145.1° |
| H13 | C30 | C31 | H16 | 0.0° | 0.1° |
| H13 | C30 | C29 | H25 | 3.0° | 0.0° |
| H14 | C30 | C31 | H15 | 0.0° | 0.0° |
| H14 | C30 | C31 | H16 | 141.2° | 145.0° |
| H14 | C30 | C29 | H25 | 144.2° | 145.0° |
| H15 | C31 | C29 | H25 | 144.2° | 145.0° |
| H16 | C31 | C29 | H25 | 3.1° | 0.1° |
| H24 | N28 | C29 | H25 | 57.5° | 175.4° |
