A1JEZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.29Å | Aromatic |
| C8 | O12 | sing | 1.35Å | 1.37Å | Aromatic |
| N9 | N10 | sing | 1.29Å | 1.40Å | Aromatic |
| N10 | C11 | doub | 1.30Å | 1.28Å | Aromatic |
| C11 | O12 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.48Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C13 | C17 | sing | 1.54Å | 1.50Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| C15 | N16 | sing | 1.49Å | 1.49Å | |
| N16 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H16B | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 119.3° | 119.9° |
| CL1 | C2 | C7 | 119.4° | 119.9° |
| C3 | C2 | C7 | 121.3° | 120.3° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C2 | C7 | C6 | 119.1° | 120.1° |
| C2 | C7 | H7 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 118.8° | 119.7° |
| C4 | C5 | C8 | 120.7° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C6 | C5 | C8 | 120.5° | 120.2° |
| C5 | C6 | C7 | 120.8° | 119.9° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C8 | N9 | 128.8° | 126.4° |
| C5 | C8 | O12 | 119.0° | 126.4° |
| C7 | C6 | H6 | 119.6° | 120.1° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| N9 | C8 | O12 | 112.2° | 107.2° |
| C8 | N9 | N10 | 106.3° | 109.3° |
| C8 | O12 | C11 | 102.5° | 106.4° |
| N9 | N10 | C11 | 106.8° | 109.5° |
| N10 | C11 | O12 | 112.2° | 107.7° |
| N10 | C11 | C13 | 129.3° | 126.1° |
| O12 | C11 | C13 | 118.5° | 126.2° |
| C11 | C13 | C14 | 114.6° | 110.3° |
| C11 | C13 | C17 | 116.2° | 110.3° |
| C11 | C13 | H13 | 108.1° | 110.3° |
| C14 | C13 | C17 | 102.0° | 105.1° |
| C13 | C14 | C15 | 104.9° | 102.9° |
| C14 | C13 | H13 | 107.4° | 110.4° |
| C13 | C14 | H14B | 110.6° | 110.7° |
| C13 | C14 | H14A | 110.6° | 110.7° |
| C13 | C17 | N16 | 101.6° | 107.3° |
| C13 | C17 | H17A | 111.4° | 109.9° |
| C13 | C17 | H17B | 111.4° | 109.9° |
| C17 | C13 | H13 | 107.9° | 110.3° |
| C14 | C15 | N16 | 104.4° | 103.4° |
| C15 | C14 | H14B | 110.6° | 110.7° |
| C15 | C14 | H14A | 110.6° | 110.7° |
| C14 | C15 | H15B | 110.7° | 110.7° |
| C14 | C15 | H15A | 110.7° | 110.7° |
| C15 | N16 | C17 | 108.6° | 105.7° |
| N16 | C15 | H15B | 110.7° | 110.5° |
| N16 | C15 | H15A | 110.7° | 110.7° |
| C15 | N16 | H16B | 109.7° | 111.0° |
| N16 | C17 | H17A | 111.4° | 109.9° |
| N16 | C17 | H17B | 111.4° | 109.9° |
| C17 | N16 | H16B | 109.7° | 111.3° |
| H17A | C17 | H17B | 109.5° | 109.9° |
| H14B | C14 | H14A | 109.5° | 110.8° |
| H15B | C15 | H15A | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.8° | 179.7° |
| CL1 | C2 | C3 | C4 | 179.8° | 179.7° |
| CL1 | C2 | C7 | C6 | 179.9° | 179.8° |
| CL1 | C2 | C3 | H3 | 0.2° | 0.4° |
| CL1 | C2 | C7 | H7 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C7 | H7 | 179.9° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C8 | 177.6° | 180.0° |
| C4 | C5 | C6 | C8 | 177.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C8 | N9 | 13.8° | 0.1° |
| C4 | C5 | C8 | O12 | 166.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C8 | N9 | 168.3° | 180.0° |
| C6 | C5 | C8 | O12 | 11.9° | 0.2° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C8 | C5 | C6 | C7 | 177.7° | 180.0° |
| C5 | C8 | N9 | O12 | 179.8° | 179.9° |
| C5 | C8 | N9 | N10 | 179.9° | 179.9° |
| C5 | C8 | O12 | C11 | 180.0° | 179.9° |
| C8 | C5 | C4 | H4 | 2.4° | 0.0° |
| C8 | C5 | C6 | H6 | 2.3° | 0.1° |
| C8 | N9 | N10 | C11 | 0.0° | 0.1° |
| N9 | C8 | O12 | C11 | 0.1° | 0.0° |
| O12 | C8 | N9 | N10 | 0.1° | 0.1° |
| C8 | O12 | C11 | N10 | 0.1° | 0.0° |
| C8 | O12 | C11 | C13 | 179.1° | 179.7° |
| N9 | N10 | C11 | O12 | 0.1° | 0.0° |
| N9 | N10 | C11 | C13 | 179.0° | 179.7° |
| N10 | C11 | O12 | C13 | 179.2° | 179.7° |
| N10 | C11 | C13 | C14 | 3.8° | 59.6° |
| N10 | C11 | C13 | C17 | 122.6° | 56.1° |
| N10 | C11 | C13 | H13 | 115.9° | 178.1° |
| O12 | C11 | C13 | C14 | 177.2° | 120.0° |
| O12 | C11 | C13 | C17 | 58.4° | 124.3° |
| O12 | C11 | C13 | H13 | 63.1° | 2.3° |
| C11 | C13 | C14 | C17 | 126.5° | 118.9° |
| C11 | C13 | C14 | H13 | 120.1° | 122.2° |
| C11 | C13 | C17 | H13 | 121.6° | 122.0° |
| C11 | C13 | C14 | C15 | 88.8° | 140.9° |
| C11 | C13 | C17 | N16 | 83.1° | 117.8° |
| C11 | C13 | C17 | H17A | 35.6° | 1.6° |
| C11 | C13 | C17 | H17B | 158.2° | 122.7° |
| C11 | C13 | C14 | H14B | 151.9° | 100.8° |
| C11 | C13 | C14 | H14A | 30.5° | 22.5° |
| C14 | C13 | C17 | H13 | 113.0° | 119.1° |
| C13 | C14 | C15 | H14B | 119.3° | 118.3° |
| C13 | C14 | C15 | H14A | 119.3° | 118.4° |
| C13 | C14 | C15 | N16 | 17.3° | 37.3° |
| C14 | C13 | C17 | N16 | 42.3° | 1.1° |
| C14 | C13 | C17 | H17A | 161.0° | 120.6° |
| C14 | C13 | C17 | H17B | 76.4° | 118.4° |
| C13 | C14 | H14B | H14A | 122.2° | 123.3° |
| C13 | C14 | C15 | H15B | 136.5° | 81.0° |
| C13 | C14 | C15 | H15A | 101.9° | 155.9° |
| C17 | C13 | C14 | C15 | 37.7° | 22.0° |
| C13 | C17 | N16 | C15 | 33.0° | 25.1° |
| C13 | C17 | N16 | H17A | 118.7° | 119.5° |
| C13 | C17 | N16 | H17B | 118.7° | 119.5° |
| C13 | C17 | H17A | H17B | 123.7° | 121.1° |
| C17 | C13 | C14 | H14B | 81.6° | 140.3° |
| C17 | C13 | C14 | H14A | 156.9° | 96.4° |
| C13 | C17 | N16 | H16B | 152.9° | 145.7° |
| C14 | C15 | N16 | H15B | 119.2° | 118.5° |
| C14 | C15 | N16 | H15A | 119.2° | 118.5° |
| C14 | C15 | N16 | C17 | 9.5° | 38.9° |
| C15 | C14 | C13 | H13 | 151.1° | 97.0° |
| C15 | C14 | H14B | H14A | 122.1° | 123.3° |
| C14 | C15 | H15B | H15A | 122.4° | 123.1° |
| C14 | C15 | N16 | H16B | 129.3° | 159.7° |
| C15 | N16 | C17 | H16B | 119.9° | 120.6° |
| C15 | N16 | C17 | H17A | 151.8° | 144.5° |
| C15 | N16 | C17 | H17B | 85.7° | 94.4° |
| N16 | C15 | C14 | H14B | 102.0° | 155.6° |
| N16 | C15 | C14 | H14A | 136.6° | 81.1° |
| N16 | C15 | H15B | H15A | 122.4° | 123.0° |
| N16 | C17 | H17A | H17B | 123.7° | 121.1° |
| N16 | C17 | C13 | H13 | 155.3° | 120.2° |
| C17 | N16 | C15 | H15B | 109.7° | 79.5° |
| C17 | N16 | C15 | H15A | 128.7° | 157.5° |
| H17A | C17 | C13 | H13 | 86.0° | 120.4° |
| H17A | C17 | N16 | H16B | 88.4° | 94.9° |
| H17B | C17 | C13 | H13 | 36.6° | 0.7° |
| H17B | C17 | N16 | H16B | 34.2° | 26.2° |
| H13 | C13 | C14 | H14B | 31.8° | 21.4° |
| H13 | C13 | C14 | H14A | 89.7° | 144.7° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H14B | C14 | C15 | H15B | 17.2° | 37.3° |
| H14B | C14 | C15 | H15A | 138.8° | 85.8° |
| H14A | C14 | C15 | H15B | 104.2° | 160.6° |
| H14A | C14 | C15 | H15A | 17.4° | 37.5° |
| H15B | C15 | N16 | H16B | 10.2° | 41.3° |
| H15A | C15 | N16 | H16B | 111.5° | 81.7° |
