CKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C5 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | N7 | sing | 1.35Å | 1.31Å | |
| N7 | C8 | sing | 1.37Å | 1.34Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | N22 | sing | 1.37Å | 1.36Å | |
| C8 | N9 | doub | 1.31Å | 1.39Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| N9 | C10 | sing | 1.36Å | 1.39Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N13 | sing | 1.38Å | 1.36Å | Aromatic |
| N13 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C1 | N14 | sing | 1.38Å | 1.34Å | |
| N14 | C2 | sing | 1.46Å | 1.44Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | N71 | sing | 1.47Å | 1.54Å | |
| N71 | C121 | sing | 1.47Å | 1.54Å | |
| N71 | C15 | sing | 1.47Å | 1.54Å | |
| C121 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | O2 | sing | 1.43Å | 1.54Å | |
| O2 | C14 | sing | 1.43Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C121 | H13 | sing | 1.09Å | 1.10Å | |
| C121 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C1 | 107.2° | 109.6° |
| N2 | C3 | C4 | 129.3° | 132.9° |
| N2 | C3 | C12 | 106.8° | 107.0° |
| N2 | C1 | N13 | 109.1° | 110.0° |
| N2 | C1 | N14 | 122.5° | 125.0° |
| C4 | C3 | C12 | 123.0° | 120.1° |
| C3 | C4 | C5 | 115.3° | 119.4° |
| C3 | C4 | H4 | 122.4° | 120.3° |
| C3 | C12 | C11 | 120.7° | 120.6° |
| C3 | C12 | N13 | 108.1° | 106.1° |
| C5 | C4 | H4 | 122.4° | 120.3° |
| C4 | C5 | C6 | 120.1° | 121.5° |
| C4 | C5 | C10 | 121.5° | 120.5° |
| C6 | C5 | C10 | 118.1° | 118.1° |
| C5 | C6 | O1 | 119.0° | 121.2° |
| C5 | C6 | N7 | 119.0° | 117.6° |
| C5 | C10 | N9 | 118.5° | 119.1° |
| C5 | C10 | C11 | 120.7° | 119.7° |
| O1 | C6 | N7 | 122.0° | 121.1° |
| C6 | N7 | C8 | 121.3° | 120.6° |
| C6 | N7 | HN7 | 119.4° | 119.7° |
| C8 | N7 | HN7 | 119.3° | 119.8° |
| N7 | C8 | N22 | 117.4° | 118.4° |
| N7 | C8 | N9 | 123.0° | 123.1° |
| N22 | C8 | N9 | 118.8° | 118.5° |
| C8 | N22 | HN22 | 109.7° | 120.0° |
| C8 | N22 | HN2A | 125.2° | 120.0° |
| C8 | N9 | C10 | 119.5° | 121.6° |
| HN22 | N22 | HN2A | 125.1° | 120.0° |
| N9 | C10 | C11 | 120.0° | 121.3° |
| C10 | C11 | C12 | 117.3° | 119.7° |
| C10 | C11 | H11 | 121.3° | 120.1° |
| C12 | C11 | H11 | 121.3° | 120.1° |
| C11 | C12 | N13 | 131.2° | 133.3° |
| C12 | N13 | C1 | 106.0° | 107.3° |
| C12 | N13 | HN13 | 127.0° | 126.3° |
| C1 | N13 | HN13 | 127.0° | 126.4° |
| N13 | C1 | N14 | 125.1° | 125.0° |
| C1 | N14 | C2 | 110.2° | 120.0° |
| C1 | N14 | HN14 | 109.2° | 119.9° |
| C2 | N14 | HN14 | 109.2° | 120.0° |
| N14 | C2 | C7 | 109.7° | 109.5° |
| N14 | C2 | H2 | 109.4° | 109.5° |
| N14 | C2 | H2A | 109.4° | 109.5° |
| C7 | C2 | H2 | 109.4° | 109.4° |
| C7 | C2 | H2A | 109.4° | 109.5° |
| C2 | C7 | H7 | 109.8° | 109.5° |
| C2 | C7 | H7A | 110.0° | 109.5° |
| C2 | C7 | N71 | 108.5° | 109.5° |
| H2 | C2 | H2A | 109.6° | 109.5° |
| H7 | C7 | H7A | 108.7° | 109.4° |
| H7 | C7 | N71 | 109.8° | 109.5° |
| H7A | C7 | N71 | 110.0° | 109.5° |
| C7 | N71 | C121 | 120.0° | 111.0° |
| C7 | N71 | C15 | 120.0° | 111.0° |
| C121 | N71 | C15 | 120.0° | 110.7° |
| N71 | C121 | C13 | 120.0° | 109.3° |
| N71 | C121 | H13 | 106.1° | 109.5° |
| N71 | C121 | H14 | 103.6° | 109.5° |
| N71 | C15 | C14 | 120.0° | 109.3° |
| N71 | C15 | H19 | 106.1° | 109.5° |
| N71 | C15 | H20 | 103.6° | 109.6° |
| C121 | C13 | O2 | 120.0° | 109.3° |
| C13 | C121 | H13 | 106.1° | 109.5° |
| C13 | C121 | H14 | 103.6° | 109.5° |
| C121 | C13 | H15 | 106.1° | 109.5° |
| C121 | C13 | H16 | 103.7° | 109.5° |
| C13 | O2 | C14 | 120.0° | 113.8° |
| O2 | C13 | H15 | 106.1° | 109.5° |
| O2 | C13 | H16 | 103.7° | 109.5° |
| O2 | C14 | C15 | 120.0° | 109.2° |
| O2 | C14 | H17 | 106.1° | 109.5° |
| O2 | C14 | H18 | 103.6° | 109.5° |
| C15 | C14 | H17 | 106.1° | 109.5° |
| C15 | C14 | H18 | 103.6° | 109.5° |
| C14 | C15 | H19 | 106.1° | 109.5° |
| C14 | C15 | H20 | 103.6° | 109.5° |
| H13 | C121 | H14 | 118.2° | 109.6° |
| H15 | C13 | H16 | 118.1° | 109.6° |
| H17 | C14 | H18 | 118.2° | 109.6° |
| H19 | C15 | H20 | 118.2° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | C12 | 167.5° | 179.9° |
| N2 | C3 | C4 | C5 | 179.7° | 180.0° |
| N2 | C3 | C4 | H4 | 0.3° | 0.1° |
| N2 | C3 | C12 | C11 | 175.5° | 179.9° |
| N2 | C3 | C12 | N13 | 4.8° | 0.0° |
| C3 | N2 | C1 | N13 | 17.6° | 0.0° |
| C3 | N2 | C1 | N14 | 178.0° | 179.9° |
| C1 | N2 | C3 | C4 | 177.3° | 179.9° |
| C1 | N2 | C3 | C12 | 13.7° | 0.0° |
| N2 | C1 | N13 | C12 | 14.5° | 0.0° |
| N2 | C1 | N13 | N14 | 159.7° | 180.0° |
| N2 | C1 | N13 | HN13 | 165.6° | 180.0° |
| N2 | C1 | N14 | C2 | 179.0° | 180.0° |
| N2 | C1 | N14 | HN14 | 61.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 172.3° | 180.0° |
| C3 | C4 | C5 | C10 | 14.1° | 0.0° |
| C4 | C3 | C12 | C11 | 5.6° | 0.0° |
| C4 | C3 | C12 | N13 | 174.7° | 179.9° |
| C12 | C3 | C4 | C5 | 12.8° | 0.0° |
| C12 | C3 | C4 | H4 | 167.2° | 179.9° |
| C3 | C12 | C11 | C10 | 1.1° | 0.1° |
| C3 | C12 | C11 | N13 | 179.6° | 179.9° |
| C3 | C12 | C11 | H11 | 178.9° | 180.0° |
| C3 | C12 | N13 | C1 | 5.7° | 0.0° |
| C3 | C12 | N13 | HN13 | 174.3° | 180.0° |
| C4 | C5 | C6 | C10 | 173.8° | 180.0° |
| C4 | C5 | C6 | O1 | 3.6° | 0.0° |
| C4 | C5 | C6 | N7 | 178.0° | 180.0° |
| C4 | C5 | C10 | N9 | 178.8° | 180.0° |
| C4 | C5 | C10 | C11 | 8.3° | 0.0° |
| H4 | C4 | C5 | C6 | 7.7° | 0.1° |
| H4 | C4 | C5 | C10 | 165.9° | 179.9° |
| C5 | C6 | O1 | N7 | 178.4° | 180.0° |
| C5 | C6 | N7 | C8 | 2.8° | 0.0° |
| C5 | C6 | N7 | HN7 | 177.2° | 180.0° |
| C6 | C5 | C10 | N9 | 7.5° | 0.0° |
| C6 | C5 | C10 | C11 | 178.0° | 180.0° |
| C10 | C5 | C6 | O1 | 170.2° | 180.0° |
| C10 | C5 | C6 | N7 | 8.2° | 0.0° |
| C5 | C10 | N9 | C8 | 1.9° | 0.0° |
| C5 | C10 | N9 | C11 | 170.6° | 179.9° |
| C5 | C10 | C11 | C12 | 0.3° | 0.1° |
| C5 | C10 | C11 | H11 | 179.7° | 180.0° |
| O1 | C6 | N7 | C8 | 175.5° | 180.0° |
| O1 | C6 | N7 | HN7 | 4.5° | 0.0° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | N22 | 172.6° | 180.0° |
| C6 | N7 | C8 | N9 | 3.2° | 0.1° |
| N7 | C8 | N22 | N9 | 169.8° | 179.9° |
| N7 | C8 | N22 | HN22 | 180.0° | 0.0° |
| N7 | C8 | N22 | HN2A | 0.0° | 180.0° |
| N7 | C8 | N9 | C10 | 3.8° | 0.1° |
| HN7 | N7 | C8 | N22 | 7.4° | 0.1° |
| HN7 | N7 | C8 | N9 | 176.8° | 180.0° |
| C8 | N22 | HN22 | HN2A | 180.0° | 180.0° |
| N22 | C8 | N9 | C10 | 173.1° | 180.0° |
| N9 | C8 | N22 | HN22 | 10.1° | 179.9° |
| N9 | C8 | N22 | HN2A | 169.8° | 0.0° |
| C8 | N9 | C10 | C11 | 172.4° | 180.0° |
| N9 | C10 | C11 | C12 | 170.7° | 180.0° |
| N9 | C10 | C11 | H11 | 9.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 178.5° | 180.0° |
| C11 | C12 | N13 | C1 | 174.0° | 179.9° |
| C11 | C12 | N13 | HN13 | 6.0° | 0.1° |
| H11 | C11 | C12 | N13 | 1.5° | 0.1° |
| C12 | N13 | C1 | HN13 | 180.0° | 180.0° |
| C12 | N13 | C1 | N14 | 174.2° | 179.9° |
| N13 | C1 | N14 | C2 | 21.8° | 0.1° |
| N13 | C1 | N14 | HN14 | 141.8° | 180.0° |
| HN13 | N13 | C1 | N14 | 5.9° | 0.0° |
| C1 | N14 | C2 | HN14 | 120.0° | 180.0° |
| C1 | N14 | C2 | C7 | 176.8° | 180.0° |
| C1 | N14 | C2 | H2 | 56.8° | 60.1° |
| C1 | N14 | C2 | H2A | 63.3° | 59.9° |
| N14 | C2 | C7 | H2 | 120.0° | 120.0° |
| N14 | C2 | C7 | H2A | 119.9° | 120.0° |
| N14 | C2 | H2 | H2A | 120.0° | 120.0° |
| N14 | C2 | C7 | H7 | 95.9° | 60.0° |
| N14 | C2 | C7 | H7A | 144.6° | 60.0° |
| N14 | C2 | C7 | N71 | 24.1° | 180.0° |
| HN14 | N14 | C2 | C7 | 63.2° | 0.0° |
| HN14 | N14 | C2 | H2 | 176.8° | 120.0° |
| HN14 | N14 | C2 | H2A | 56.7° | 120.0° |
| C7 | C2 | H2 | H2A | 119.9° | 120.0° |
| C2 | C7 | H7 | H7A | 120.4° | 120.0° |
| C2 | C7 | H7 | N71 | 119.2° | 120.0° |
| C2 | C7 | H7A | N71 | 119.5° | 120.0° |
| C2 | C7 | N71 | C121 | 95.9° | 170.0° |
| C2 | C7 | N71 | C15 | 84.1° | 46.4° |
| H2 | C2 | C7 | H7 | 24.1° | 180.0° |
| H2 | C2 | C7 | H7A | 95.4° | 60.0° |
| H2 | C2 | C7 | N71 | 144.1° | 60.0° |
| H2A | C2 | C7 | H7 | 144.2° | 60.0° |
| H2A | C2 | C7 | H7A | 24.6° | 180.0° |
| H2A | C2 | C7 | N71 | 95.8° | 60.0° |
| H7 | C7 | H7A | N71 | 120.3° | 120.0° |
| H7 | C7 | N71 | C121 | 24.1° | 50.0° |
| H7 | C7 | N71 | C15 | 155.9° | 73.6° |
| H7A | C7 | N71 | C121 | 143.7° | 70.0° |
| H7A | C7 | N71 | C15 | 36.3° | 166.4° |
| C7 | N71 | C121 | C15 | 180.0° | 123.8° |
| C7 | N71 | C121 | C13 | 180.0° | 177.6° |
| C7 | N71 | C15 | C14 | 180.0° | 177.6° |
| C7 | N71 | C121 | H13 | 60.0° | 62.5° |
| C7 | N71 | C121 | H14 | 65.1° | 57.7° |
| C7 | N71 | C15 | H19 | 60.0° | 57.7° |
| C7 | N71 | C15 | H20 | 65.2° | 62.5° |
| N71 | C121 | C13 | H13 | 120.0° | 119.9° |
| N71 | C121 | C13 | H14 | 114.9° | 119.9° |
| N71 | C121 | C13 | O2 | 0.0° | 56.9° |
| C121 | N71 | C15 | C14 | 0.0° | 58.7° |
| N71 | C121 | H13 | H14 | 115.7° | 120.1° |
| N71 | C121 | C13 | H15 | 120.0° | 176.8° |
| N71 | C121 | C13 | H16 | 114.9° | 63.1° |
| C121 | N71 | C15 | H19 | 120.0° | 178.5° |
| C121 | N71 | C15 | H20 | 114.8° | 61.3° |
| C15 | N71 | C121 | C13 | 0.0° | 58.6° |
| N71 | C15 | C14 | O2 | 0.0° | 56.9° |
| N71 | C15 | C14 | H19 | 120.0° | 119.9° |
| N71 | C15 | C14 | H20 | 114.8° | 120.0° |
| C15 | N71 | C121 | H13 | 120.0° | 61.3° |
| C15 | N71 | C121 | H14 | 114.9° | 178.6° |
| N71 | C15 | C14 | H17 | 120.0° | 176.8° |
| N71 | C15 | C14 | H18 | 114.9° | 63.0° |
| N71 | C15 | H19 | H20 | 115.7° | 120.2° |
| C121 | C13 | O2 | H15 | 120.0° | 119.9° |
| C121 | C13 | O2 | H16 | 114.9° | 119.9° |
| C121 | C13 | O2 | C14 | 0.0° | 58.7° |
| C13 | C121 | H13 | H14 | 115.7° | 120.1° |
| C121 | C13 | H15 | H16 | 115.7° | 120.1° |
| C13 | O2 | C14 | C15 | 0.0° | 58.7° |
| O2 | C13 | C121 | H13 | 120.0° | 63.1° |
| O2 | C13 | C121 | H14 | 114.9° | 176.8° |
| O2 | C13 | H15 | H16 | 115.7° | 120.1° |
| C13 | O2 | C14 | H17 | 120.0° | 178.6° |
| C13 | O2 | C14 | H18 | 114.9° | 61.2° |
| O2 | C14 | C15 | H17 | 120.0° | 119.9° |
| O2 | C14 | C15 | H18 | 114.9° | 119.9° |
| C14 | O2 | C13 | H15 | 120.0° | 178.6° |
| C14 | O2 | C13 | H16 | 114.9° | 61.2° |
| O2 | C14 | H17 | H18 | 115.7° | 120.1° |
| O2 | C14 | C15 | H19 | 120.0° | 176.8° |
| O2 | C14 | C15 | H20 | 114.8° | 63.1° |
| C15 | C14 | H17 | H18 | 115.7° | 120.1° |
| C14 | C15 | H19 | H20 | 115.7° | 120.1° |
| H13 | C121 | C13 | H15 | 0.0° | 56.9° |
| H13 | C121 | C13 | H16 | 125.1° | 177.0° |
| H14 | C121 | C13 | H15 | 125.1° | 63.3° |
| H14 | C121 | C13 | H16 | 0.0° | 56.9° |
| H17 | C14 | C15 | H19 | 120.0° | 63.3° |
| H17 | C14 | C15 | H20 | 5.2° | 56.8° |
| H18 | C14 | C15 | H19 | 5.1° | 56.8° |
| H18 | C14 | C15 | H20 | 130.3° | 177.0° |
