89I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.35Å | 1.32Å | Aromatic |
| C1 | N6 | sing | 1.35Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C41 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C8 | sing | 1.45Å | 1.53Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | N52 | sing | 1.42Å | 1.35Å | |
| C5 | N6 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.47Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.46Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | N43 | sing | 1.41Å | 1.42Å | |
| C11 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.48Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C18 | N19 | doub | 1.35Å | 1.35Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| N19 | C20 | sing | 1.37Å | 1.41Å | Aromatic |
| C20 | N32 | sing | 1.40Å | 1.43Å | |
| C20 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C42 | sing | 1.43Å | 1.42Å | |
| C27 | C28 | sing | 1.52Å | 1.54Å | |
| C27 | N32 | sing | 1.47Å | 1.52Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C28 | O29 | sing | 1.43Å | 1.46Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| O29 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | C31 | sing | 1.52Å | 1.54Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| C31 | N32 | sing | 1.47Å | 1.48Å | |
| C31 | H311 | sing | 1.10Å | 1.10Å | |
| C31 | H312 | sing | 1.10Å | 1.10Å | |
| C41 | C42 | trip | 1.21Å | 1.20Å | |
| N43 | C44 | sing | 1.45Å | 1.50Å | |
| N43 | C48 | sing | 1.45Å | 1.49Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| N52 | H521 | sing | 1.00Å | 1.00Å | |
| N52 | H522 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N6 | 117.3° | 126.9° |
| N2 | C1 | H1 | 121.4° | 116.6° |
| C1 | N2 | C3 | 125.9° | 115.0° |
| N6 | C1 | H1 | 121.4° | 116.5° |
| C1 | N6 | C5 | 120.4° | 114.9° |
| N2 | C3 | C41 | 109.1° | 113.4° |
| N2 | C3 | C4 | 118.7° | 123.8° |
| C41 | C3 | C4 | 126.5° | 122.8° |
| C3 | C41 | C42 | 171.9° | 179.9° |
| C3 | C4 | C8 | 130.5° | 122.1° |
| C3 | C4 | C5 | 111.5° | 115.6° |
| C8 | C4 | C5 | 118.0° | 122.3° |
| C4 | C8 | C13 | 121.6° | 119.9° |
| C4 | C8 | C9 | 118.1° | 119.9° |
| C4 | C5 | N52 | 119.7° | 118.8° |
| C4 | C5 | N6 | 124.5° | 123.8° |
| N52 | C5 | N6 | 113.0° | 117.4° |
| C5 | N52 | H521 | 109.5° | 118.8° |
| C5 | N52 | H522 | 109.5° | 118.8° |
| C13 | C8 | C9 | 117.8° | 120.2° |
| C8 | C13 | C12 | 120.5° | 119.8° |
| C8 | C13 | H13 | 119.8° | 121.0° |
| C8 | C9 | C10 | 122.0° | 119.9° |
| C8 | C9 | H9 | 119.0° | 121.0° |
| C10 | C9 | H9 | 119.0° | 119.1° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H10 | 119.6° | 119.4° |
| C11 | C10 | H10 | 119.6° | 120.6° |
| C10 | C11 | N43 | 118.0° | 119.9° |
| C10 | C11 | C12 | 118.3° | 120.0° |
| N43 | C11 | C12 | 123.2° | 120.1° |
| C11 | N43 | C44 | 118.7° | 120.5° |
| C11 | N43 | C48 | 119.1° | 120.4° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H12 | 120.0° | 120.6° |
| C13 | C12 | H12 | 120.0° | 119.4° |
| C12 | C13 | H13 | 119.7° | 119.2° |
| N19 | C18 | C23 | 116.7° | 124.0° |
| N19 | C18 | H18 | 121.6° | 114.4° |
| C18 | N19 | C20 | 123.7° | 117.6° |
| C23 | C18 | H18 | 121.6° | 121.5° |
| C18 | C23 | C22 | 120.9° | 118.0° |
| C18 | C23 | C42 | 116.2° | 121.1° |
| N19 | C20 | N32 | 116.5° | 120.0° |
| N19 | C20 | C21 | 118.7° | 121.5° |
| N32 | C20 | C21 | 120.9° | 118.5° |
| C20 | N32 | C27 | 122.1° | 120.0° |
| C20 | N32 | C31 | 120.1° | 118.2° |
| C20 | C21 | C22 | 116.1° | 119.2° |
| C20 | C21 | H21 | 122.0° | 120.6° |
| C22 | C21 | H21 | 121.9° | 120.2° |
| C21 | C22 | C23 | 120.0° | 119.7° |
| C21 | C22 | H22 | 120.0° | 119.4° |
| C23 | C22 | H22 | 120.0° | 120.9° |
| C22 | C23 | C42 | 122.1° | 121.0° |
| C23 | C42 | C41 | 177.2° | 180.0° |
| C28 | C27 | N32 | 112.5° | 109.8° |
| C28 | C27 | H271 | 108.4° | 110.1° |
| C28 | C27 | H272 | 107.8° | 109.4° |
| C27 | C28 | O29 | 111.4° | 110.5° |
| C27 | C28 | H281 | 108.8° | 111.4° |
| C27 | C28 | H282 | 108.4° | 109.9° |
| N32 | C27 | H271 | 108.5° | 108.8° |
| N32 | C27 | H272 | 107.8° | 110.7° |
| C27 | N32 | C31 | 116.4° | 115.2° |
| H271 | C27 | H272 | 111.9° | 108.1° |
| O29 | C28 | H281 | 108.8° | 109.4° |
| O29 | C28 | H282 | 108.4° | 107.9° |
| C28 | O29 | C30 | 114.3° | 110.5° |
| H281 | C28 | H282 | 111.0° | 107.7° |
| O29 | C30 | C31 | 110.7° | 110.5° |
| O29 | C30 | H301 | 109.1° | 107.9° |
| O29 | C30 | H302 | 108.8° | 109.4° |
| C31 | C30 | H301 | 109.1° | 109.9° |
| C31 | C30 | H302 | 108.8° | 111.4° |
| C30 | C31 | N32 | 110.1° | 109.7° |
| C30 | C31 | H311 | 109.3° | 109.3° |
| C30 | C31 | H312 | 109.1° | 110.1° |
| H301 | C30 | H302 | 110.4° | 107.6° |
| N32 | C31 | H311 | 109.2° | 110.8° |
| N32 | C31 | H312 | 109.1° | 108.7° |
| H311 | C31 | H312 | 110.0° | 108.2° |
| C44 | N43 | C48 | 114.3° | 119.1° |
| N43 | C44 | H441 | 109.5° | 110.1° |
| N43 | C44 | H442 | 109.4° | 110.2° |
| N43 | C44 | H443 | 109.5° | 110.2° |
| N43 | C48 | H481 | 109.5° | 110.1° |
| N43 | C48 | H482 | 109.5° | 110.3° |
| N43 | C48 | H483 | 109.4° | 110.2° |
| H441 | C44 | H442 | 109.5° | 108.8° |
| H441 | C44 | H443 | 109.4° | 108.7° |
| H442 | C44 | H443 | 109.5° | 108.7° |
| H481 | C48 | H482 | 109.5° | 108.8° |
| H481 | C48 | H483 | 109.5° | 108.7° |
| H482 | C48 | H483 | 109.5° | 108.7° |
| H521 | N52 | H522 | 109.4° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N6 | H1 | 180.0° | 179.9° |
| C1 | N2 | C3 | C41 | 171.4° | 180.0° |
| C1 | N2 | C3 | C4 | 16.3° | 0.1° |
| N2 | C1 | N6 | C5 | 3.7° | 0.0° |
| N6 | C1 | N2 | C3 | 7.9° | 0.1° |
| C1 | N6 | C5 | C4 | 6.5° | 0.0° |
| C1 | N6 | C5 | N52 | 167.5° | 179.9° |
| H1 | C1 | N2 | C3 | 172.1° | 180.0° |
| H1 | C1 | N6 | C5 | 176.3° | 179.9° |
| N2 | C3 | C41 | C4 | 152.6° | 179.9° |
| N2 | C3 | C4 | C8 | 166.4° | 180.0° |
| N2 | C3 | C4 | C5 | 11.9° | 0.0° |
| N2 | C3 | C41 | C42 | 115.7° | 0.3° |
| C41 | C3 | C4 | C8 | 16.1° | 0.1° |
| C41 | C3 | C4 | C5 | 162.2° | 179.9° |
| C3 | C41 | C42 | C23 | 93.3° | 149.3° |
| C3 | C4 | C8 | C5 | 178.2° | 180.0° |
| C3 | C4 | C5 | N52 | 158.2° | 179.9° |
| C3 | C4 | C5 | N6 | 1.6° | 0.0° |
| C3 | C4 | C8 | C13 | 83.8° | 90.0° |
| C3 | C4 | C8 | C9 | 114.7° | 90.0° |
| C4 | C3 | C41 | C42 | 36.9° | 179.8° |
| C8 | C4 | C5 | N52 | 23.3° | 0.1° |
| C8 | C4 | C5 | N6 | 176.9° | 180.0° |
| C4 | C8 | C13 | C9 | 161.6° | 180.0° |
| C4 | C8 | C9 | C10 | 160.1° | 179.9° |
| C4 | C8 | C9 | H9 | 19.9° | 0.0° |
| C4 | C8 | C13 | C12 | 155.7° | 179.9° |
| C4 | C8 | C13 | H13 | 24.3° | 0.0° |
| C4 | C5 | N52 | N6 | 162.0° | 179.9° |
| C5 | C4 | C8 | C13 | 98.0° | 90.0° |
| C5 | C4 | C8 | C9 | 63.5° | 90.0° |
| C4 | C5 | N52 | H521 | 8.6° | 141.0° |
| C4 | C5 | N52 | H522 | 128.6° | 45.3° |
| C5 | N52 | H521 | H522 | 120.0° | 173.5° |
| N6 | C5 | N52 | H521 | 170.6° | 38.9° |
| N6 | C5 | N52 | H522 | 69.4° | 134.8° |
| C13 | C8 | C9 | C10 | 2.1° | 0.1° |
| C13 | C8 | C9 | H9 | 177.9° | 180.0° |
| C8 | C13 | C12 | C11 | 8.8° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | H12 | 171.2° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C8 | C9 | C10 | H10 | 178.7° | 180.0° |
| C9 | C8 | C13 | C12 | 5.9° | 0.1° |
| C9 | C8 | C13 | H13 | 174.1° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N43 | 168.0° | 179.9° |
| C9 | C10 | C11 | C12 | 4.0° | 0.0° |
| H9 | C9 | C10 | C11 | 178.7° | 179.9° |
| H9 | C9 | C10 | H10 | 1.3° | 0.1° |
| C10 | C11 | N43 | C12 | 171.6° | 179.9° |
| C10 | C11 | C12 | C13 | 7.7° | 0.0° |
| C10 | C11 | C12 | H12 | 172.3° | 180.0° |
| C10 | C11 | N43 | C44 | 70.0° | 30.0° |
| C10 | C11 | N43 | C48 | 77.3° | 149.4° |
| H10 | C10 | C11 | N43 | 12.0° | 0.0° |
| H10 | C10 | C11 | C12 | 176.0° | 180.0° |
| N43 | C11 | C12 | C13 | 163.9° | 180.0° |
| N43 | C11 | C12 | H12 | 16.1° | 0.0° |
| C11 | N43 | C44 | C48 | 148.8° | 179.4° |
| C11 | N43 | C44 | H441 | 88.8° | 153.7° |
| C11 | N43 | C44 | H442 | 151.2° | 86.2° |
| C11 | N43 | C44 | H443 | 31.2° | 33.7° |
| C11 | N43 | C48 | H481 | 171.1° | 43.7° |
| C11 | N43 | C48 | H482 | 68.9° | 163.7° |
| C11 | N43 | C48 | H483 | 51.1° | 76.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 171.2° | 179.9° |
| C12 | C11 | N43 | C44 | 101.6° | 150.1° |
| C12 | C11 | N43 | C48 | 111.1° | 30.6° |
| H12 | C12 | C13 | H13 | 8.8° | 0.1° |
| N19 | C18 | C23 | H18 | 180.0° | 179.9° |
| C18 | N19 | C20 | N32 | 165.0° | 180.0° |
| C18 | N19 | C20 | C21 | 6.8° | 0.1° |
| N19 | C18 | C23 | C22 | 11.0° | 0.1° |
| N19 | C18 | C23 | C42 | 178.7° | 180.0° |
| C23 | C18 | N19 | C20 | 18.1° | 0.1° |
| C18 | C23 | C22 | C21 | 7.0° | 0.0° |
| C18 | C23 | C22 | C42 | 169.6° | 180.0° |
| C18 | C23 | C22 | H22 | 173.0° | 179.9° |
| C18 | C23 | C42 | C41 | 133.1° | 156.7° |
| H18 | C18 | N19 | C20 | 161.9° | 180.0° |
| H18 | C18 | C23 | C22 | 169.0° | 179.9° |
| H18 | C18 | C23 | C42 | 1.2° | 0.1° |
| N19 | C20 | N32 | C21 | 157.7° | 179.9° |
| N19 | C20 | C21 | C22 | 11.5° | 0.1° |
| N19 | C20 | C21 | H21 | 168.5° | 180.0° |
| N19 | C20 | N32 | C27 | 163.2° | 119.9° |
| N19 | C20 | N32 | C31 | 30.7° | 30.0° |
| N32 | C20 | C21 | C22 | 145.7° | 180.0° |
| N32 | C20 | C21 | H21 | 34.3° | 0.0° |
| C20 | N32 | C27 | C28 | 115.0° | 159.9° |
| C20 | N32 | C27 | C31 | 166.6° | 150.8° |
| C20 | N32 | C27 | H271 | 5.0° | 79.7° |
| C20 | N32 | C27 | H272 | 126.3° | 39.0° |
| C20 | N32 | C31 | C30 | 150.4° | 159.3° |
| C20 | N32 | C31 | H311 | 89.6° | 38.5° |
| C20 | N32 | C31 | H312 | 30.6° | 80.3° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 17.9° | 0.0° |
| C20 | C21 | C22 | H22 | 162.1° | 179.9° |
| C21 | C20 | N32 | C27 | 5.5° | 60.0° |
| C21 | C20 | N32 | C31 | 171.6° | 150.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C42 | 162.6° | 180.0° |
| H21 | C21 | C22 | C23 | 162.1° | 180.0° |
| H21 | C21 | C22 | H22 | 17.9° | 0.0° |
| C22 | C23 | C42 | C41 | 37.0° | 23.3° |
| H22 | C22 | C23 | C42 | 17.4° | 0.0° |
| C28 | C27 | N32 | H271 | 120.0° | 120.5° |
| C28 | C27 | N32 | H272 | 118.7° | 120.8° |
| C28 | C27 | H271 | H272 | 118.8° | 119.4° |
| C27 | C28 | O29 | H281 | 120.0° | 123.0° |
| C27 | C28 | O29 | H282 | 119.2° | 120.1° |
| C27 | C28 | H281 | H282 | 119.2° | 120.5° |
| C27 | C28 | O29 | C30 | 30.5° | 62.8° |
| C28 | C27 | N32 | C31 | 51.6° | 49.3° |
| N32 | C27 | H271 | H272 | 118.8° | 120.3° |
| N32 | C27 | C28 | O29 | 26.7° | 54.5° |
| N32 | C27 | C28 | H281 | 93.3° | 67.3° |
| N32 | C27 | C28 | H282 | 145.9° | 173.4° |
| C27 | N32 | C31 | C30 | 16.5° | 49.4° |
| C27 | N32 | C31 | H311 | 103.5° | 170.2° |
| C27 | N32 | C31 | H312 | 136.2° | 71.1° |
| H271 | C27 | C28 | O29 | 146.7° | 65.2° |
| H271 | C27 | C28 | H281 | 26.7° | 173.0° |
| H271 | C27 | C28 | H282 | 94.2° | 53.8° |
| H271 | C27 | N32 | C31 | 171.6° | 71.1° |
| H272 | C27 | C28 | O29 | 92.0° | 176.2° |
| H272 | C27 | C28 | H281 | 148.0° | 54.3° |
| H272 | C27 | C28 | H282 | 27.2° | 64.9° |
| H272 | C27 | N32 | C31 | 67.1° | 170.2° |
| O29 | C28 | H281 | H282 | 119.2° | 117.0° |
| C28 | O29 | C30 | C31 | 67.7° | 62.8° |
| C28 | O29 | C30 | H301 | 52.3° | 177.0° |
| C28 | O29 | C30 | H302 | 172.8° | 60.2° |
| H281 | C28 | O29 | C30 | 150.5° | 60.2° |
| H282 | C28 | O29 | C30 | 88.6° | 177.1° |
| O29 | C30 | C31 | H301 | 120.0° | 119.0° |
| O29 | C30 | C31 | H302 | 119.5° | 121.8° |
| O29 | C30 | H301 | H302 | 119.5° | 117.9° |
| O29 | C30 | C31 | N32 | 40.5° | 54.5° |
| O29 | C30 | C31 | H311 | 160.5° | 176.2° |
| O29 | C30 | C31 | H312 | 79.2° | 65.1° |
| C31 | C30 | H301 | H302 | 119.5° | 121.5° |
| C30 | C31 | N32 | H311 | 120.0° | 120.8° |
| C30 | C31 | N32 | H312 | 119.8° | 120.4° |
| C30 | C31 | H311 | H312 | 119.7° | 119.9° |
| H301 | C30 | C31 | N32 | 79.5° | 173.5° |
| H301 | C30 | C31 | H311 | 40.5° | 64.8° |
| H301 | C30 | C31 | H312 | 160.8° | 53.9° |
| H302 | C30 | C31 | N32 | 160.0° | 67.3° |
| H302 | C30 | C31 | H311 | 80.0° | 54.4° |
| H302 | C30 | C31 | H312 | 40.3° | 173.1° |
| N32 | C31 | H311 | H312 | 119.7° | 119.1° |
| N43 | C44 | H441 | H442 | 120.0° | 120.9° |
| N43 | C44 | H441 | H443 | 120.0° | 120.8° |
| N43 | C44 | H442 | H443 | 120.0° | 120.8° |
| C44 | N43 | C48 | H481 | 40.3° | 135.7° |
| C44 | N43 | C48 | H482 | 79.7° | 15.7° |
| C44 | N43 | C48 | H483 | 160.3° | 104.3° |
| C48 | N43 | C44 | H441 | 60.0° | 27.0° |
| C48 | N43 | C44 | H442 | 60.0° | 93.1° |
| C48 | N43 | C44 | H443 | 180.0° | 146.9° |
| N43 | C48 | H481 | H482 | 120.0° | 120.9° |
| N43 | C48 | H481 | H483 | 120.0° | 120.8° |
| N43 | C48 | H482 | H483 | 120.0° | 120.9° |
| H441 | C44 | H442 | H443 | 120.0° | 118.3° |
| H481 | C48 | H482 | H483 | 120.0° | 118.3° |
