8BI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.31Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.47Å | |
| N09 | C08 | sing | 1.47Å | 1.48Å | |
| C08 | C07 | sing | 1.55Å | 1.60Å | |
| C08 | C02 | sing | 1.55Å | 1.59Å | |
| C07 | C04 | sing | 1.54Å | 1.39Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.54Å | 1.37Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.54Å | 1.66Å | |
| C04 | C06 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| N09 | H19 | sing | 1.01Å | 1.00Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 107.8° | 107.9° |
| C12 | C13 | N14 | 107.5° | 107.7° |
| C12 | C13 | H3 | 126.2° | 126.1° |
| C13 | C12 | H21 | 126.1° | 126.0° |
| C12 | C11 | C10 | 127.8° | 125.9° |
| C12 | C11 | N15 | 106.8° | 108.3° |
| C11 | C12 | H21 | 126.1° | 126.1° |
| C13 | N14 | N15 | 109.7° | 107.9° |
| N14 | C13 | H3 | 126.2° | 126.1° |
| C13 | N14 | H22 | 125.2° | 126.0° |
| C10 | C11 | N15 | 125.3° | 125.9° |
| C11 | C10 | N09 | 111.7° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C11 | N15 | N14 | 108.1° | 108.2° |
| N15 | N14 | H22 | 125.1° | 126.1° |
| C10 | N09 | C08 | 112.8° | 111.0° |
| N09 | C10 | H1 | 108.9° | 109.5° |
| N09 | C10 | H2 | 108.9° | 109.4° |
| C10 | N09 | H19 | 108.6° | 110.9° |
| N09 | C08 | C07 | 114.1° | 110.7° |
| N09 | C08 | C02 | 112.7° | 110.7° |
| N09 | C08 | H18 | 110.2° | 110.8° |
| C08 | N09 | H19 | 108.7° | 111.0° |
| C07 | C08 | C02 | 102.0° | 102.8° |
| C08 | C07 | C04 | 108.1° | 104.2° |
| C08 | C07 | H16 | 109.8° | 110.5° |
| C08 | C07 | H17 | 109.8° | 110.7° |
| C07 | C08 | H18 | 108.6° | 110.8° |
| C08 | C02 | C01 | 111.3° | 110.5° |
| C08 | C02 | C03 | 105.3° | 104.2° |
| C08 | C02 | H7 | 107.9° | 110.6° |
| C02 | C08 | H18 | 108.8° | 110.8° |
| C07 | C04 | C05 | 110.5° | 110.0° |
| C07 | C04 | C03 | 105.8° | 106.6° |
| C07 | C04 | C06 | 113.0° | 110.1° |
| C04 | C07 | H16 | 109.8° | 110.5° |
| C04 | C07 | H17 | 109.8° | 110.5° |
| C01 | C02 | C03 | 112.6° | 110.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C01 | C02 | H7 | 108.7° | 110.4° |
| C02 | C03 | C04 | 103.9° | 106.6° |
| C03 | C02 | H7 | 110.9° | 110.4° |
| C02 | C03 | H8 | 110.8° | 110.0° |
| C02 | C03 | H9 | 110.8° | 110.1° |
| C05 | C04 | C03 | 109.3° | 110.0° |
| C05 | C04 | C06 | 108.4° | 110.0° |
| C04 | C05 | H10 | 109.5° | 109.5° |
| C04 | C05 | H11 | 109.5° | 109.5° |
| C04 | C05 | H12 | 109.4° | 109.5° |
| C03 | C04 | C06 | 109.7° | 110.1° |
| C04 | C03 | H8 | 110.9° | 110.0° |
| C04 | C03 | H9 | 110.9° | 110.1° |
| C04 | C06 | H13 | 109.5° | 109.5° |
| C04 | C06 | H14 | 109.5° | 109.5° |
| C04 | C06 | H15 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 110.1° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H10 | C05 | H12 | 109.5° | 109.4° |
| H11 | C05 | H12 | 109.4° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.4° |
| H13 | C06 | H15 | 109.4° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C12 | C13 | N14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 176.7° | 179.8° |
| C13 | C12 | C11 | N15 | 0.3° | 0.3° |
| C12 | C13 | N14 | N15 | 0.3° | 0.3° |
| C12 | C13 | N14 | H22 | 179.7° | 179.8° |
| C11 | C12 | C13 | N14 | 0.0° | 0.0° |
| C12 | C11 | C10 | N15 | 176.5° | 179.5° |
| C12 | C11 | N15 | N14 | 0.5° | 0.4° |
| C12 | C11 | C10 | N09 | 69.4° | 95.5° |
| C12 | C11 | C10 | H1 | 170.3° | 24.5° |
| C12 | C11 | C10 | H2 | 51.0° | 144.5° |
| C11 | C12 | C13 | H3 | 180.0° | 179.7° |
| C13 | N14 | N15 | C11 | 0.5° | 0.4° |
| C13 | N14 | N15 | H22 | 180.0° | 180.0° |
| N14 | C13 | C12 | H21 | 180.0° | 180.0° |
| C10 | C11 | N15 | N14 | 176.6° | 180.0° |
| C11 | C10 | N09 | H1 | 120.3° | 120.1° |
| C11 | C10 | N09 | H2 | 120.3° | 120.0° |
| C11 | C10 | N09 | C08 | 74.5° | 180.0° |
| C11 | C10 | H1 | H2 | 119.0° | 120.0° |
| C11 | C10 | N09 | H19 | 164.9° | 56.1° |
| C10 | C11 | C12 | H21 | 3.3° | 0.2° |
| N15 | C11 | C10 | N09 | 107.2° | 85.0° |
| N15 | C11 | C10 | H1 | 13.1° | 154.9° |
| N15 | C11 | C10 | H2 | 132.5° | 34.9° |
| N15 | C11 | C12 | H21 | 179.7° | 179.7° |
| C11 | N15 | N14 | H22 | 179.5° | 179.6° |
| N15 | N14 | C13 | H3 | 179.7° | 179.9° |
| C10 | N09 | C08 | H19 | 120.5° | 123.9° |
| C10 | N09 | C08 | C07 | 90.8° | 86.5° |
| C10 | N09 | C08 | C02 | 153.5° | 160.2° |
| N09 | C10 | H1 | H2 | 119.0° | 119.9° |
| C10 | N09 | C08 | H18 | 31.7° | 36.9° |
| N09 | C08 | C07 | C02 | 121.8° | 118.3° |
| N09 | C08 | C07 | H18 | 123.4° | 123.4° |
| N09 | C08 | C02 | H18 | 122.6° | 123.4° |
| N09 | C08 | C07 | C04 | 133.8° | 156.2° |
| N09 | C08 | C02 | C01 | 81.8° | 85.1° |
| N09 | C08 | C02 | C03 | 155.9° | 156.2° |
| C08 | N09 | C10 | H1 | 45.8° | 59.9° |
| C08 | N09 | C10 | H2 | 165.1° | 60.0° |
| N09 | C08 | C02 | H7 | 37.4° | 37.5° |
| N09 | C08 | C07 | H16 | 14.0° | 85.1° |
| N09 | C08 | C07 | H17 | 106.4° | 37.5° |
| C07 | C08 | C02 | H18 | 114.7° | 118.3° |
| C08 | C07 | C04 | H16 | 119.8° | 118.6° |
| C08 | C07 | C04 | H17 | 119.8° | 118.8° |
| C07 | C08 | C02 | C01 | 155.5° | 156.6° |
| C07 | C08 | C02 | C03 | 33.1° | 37.9° |
| C08 | C07 | C04 | C05 | 108.7° | 142.9° |
| C08 | C07 | C04 | C03 | 9.6° | 23.6° |
| C08 | C07 | C04 | C06 | 129.7° | 95.7° |
| C07 | C08 | C02 | H7 | 85.4° | 80.8° |
| C08 | C07 | H16 | H17 | 120.7° | 122.8° |
| C07 | C08 | N09 | H19 | 148.7° | 149.6° |
| C02 | C08 | C07 | C04 | 11.9° | 37.9° |
| C08 | C02 | C01 | C03 | 118.0° | 114.8° |
| C08 | C02 | C01 | H7 | 118.7° | 122.7° |
| C08 | C02 | C03 | H7 | 116.5° | 118.9° |
| C08 | C02 | C03 | C04 | 38.6° | 23.6° |
| C08 | C02 | C01 | H4 | 180.0° | 56.2° |
| C08 | C02 | C01 | H5 | 60.0° | 63.8° |
| C08 | C02 | C01 | H6 | 60.0° | 176.2° |
| C08 | C02 | C03 | H8 | 80.5° | 95.6° |
| C08 | C02 | C03 | H9 | 157.8° | 142.9° |
| C02 | C08 | C07 | H16 | 107.9° | 156.6° |
| C02 | C08 | C07 | H17 | 131.7° | 80.8° |
| C02 | C08 | N09 | H19 | 33.0° | 36.3° |
| C07 | C04 | C03 | C02 | 31.8° | 0.0° |
| C07 | C04 | C05 | C03 | 116.1° | 117.2° |
| C07 | C04 | C05 | C06 | 124.4° | 121.4° |
| C07 | C04 | C03 | C06 | 122.2° | 119.3° |
| C07 | C04 | C03 | H8 | 87.3° | 119.2° |
| C07 | C04 | C03 | H9 | 150.9° | 119.3° |
| C07 | C04 | C05 | H10 | 180.0° | 58.7° |
| C07 | C04 | C05 | H11 | 60.0° | 61.3° |
| C07 | C04 | C05 | H12 | 60.0° | 178.6° |
| C07 | C04 | C06 | H13 | 180.0° | 60.7° |
| C07 | C04 | C06 | H14 | 60.0° | 59.3° |
| C07 | C04 | C06 | H15 | 60.0° | 179.3° |
| C04 | C07 | H16 | H17 | 120.6° | 122.5° |
| C04 | C07 | C08 | H18 | 102.9° | 80.4° |
| C01 | C02 | C03 | H7 | 122.1° | 122.4° |
| C01 | C02 | C03 | C04 | 160.1° | 142.3° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 41.0° | 23.1° |
| C01 | C02 | C03 | H9 | 80.8° | 98.3° |
| C01 | C02 | C08 | H18 | 40.8° | 38.3° |
| C02 | C03 | C04 | C05 | 87.2° | 119.3° |
| C02 | C03 | C04 | H8 | 119.1° | 119.2° |
| C02 | C03 | C04 | H9 | 119.1° | 119.3° |
| C02 | C03 | C04 | C06 | 154.0° | 119.3° |
| C03 | C02 | C01 | H4 | 62.0° | 58.6° |
| C03 | C02 | C01 | H5 | 58.0° | 178.6° |
| C03 | C02 | C01 | H6 | 178.0° | 61.4° |
| C02 | C03 | H8 | H9 | 122.5° | 121.4° |
| C03 | C02 | C08 | H18 | 81.5° | 80.4° |
| C05 | C04 | C03 | C06 | 118.8° | 121.4° |
| C05 | C04 | C03 | H8 | 153.7° | 121.5° |
| C05 | C04 | C03 | H9 | 31.9° | 0.0° |
| C04 | C05 | H10 | H11 | 120.0° | 120.0° |
| C04 | C05 | H10 | H12 | 120.0° | 120.0° |
| C04 | C05 | H11 | H12 | 120.0° | 120.0° |
| C05 | C04 | C06 | H13 | 57.2° | 60.7° |
| C05 | C04 | C06 | H14 | 62.9° | 179.3° |
| C05 | C04 | C06 | H15 | 177.1° | 59.4° |
| C05 | C04 | C07 | H16 | 11.1° | 98.4° |
| C05 | C04 | C07 | H17 | 131.5° | 24.1° |
| C04 | C03 | C02 | H7 | 77.8° | 95.3° |
| C04 | C03 | H8 | H9 | 122.6° | 121.5° |
| C03 | C04 | C05 | H10 | 63.9° | 58.5° |
| C03 | C04 | C05 | H11 | 56.1° | 178.5° |
| C03 | C04 | C05 | H12 | 176.1° | 61.4° |
| C03 | C04 | C06 | H13 | 62.1° | 177.9° |
| C03 | C04 | C06 | H14 | 177.8° | 57.9° |
| C03 | C04 | C06 | H15 | 57.8° | 62.1° |
| C03 | C04 | C07 | H16 | 129.4° | 142.3° |
| C03 | C04 | C07 | H17 | 110.2° | 95.2° |
| C06 | C04 | C03 | H8 | 34.9° | 0.1° |
| C06 | C04 | C03 | H9 | 86.9° | 121.4° |
| C06 | C04 | C05 | H10 | 55.6° | 179.9° |
| C06 | C04 | C05 | H11 | 175.7° | 60.1° |
| C06 | C04 | C05 | H12 | 64.4° | 60.0° |
| C04 | C06 | H13 | H14 | 120.0° | 120.0° |
| C04 | C06 | H13 | H15 | 120.0° | 120.1° |
| C04 | C06 | H14 | H15 | 120.0° | 120.0° |
| C06 | C04 | C07 | H16 | 110.6° | 22.9° |
| C06 | C04 | C07 | H17 | 9.8° | 145.5° |
| H1 | C10 | N09 | H19 | 74.7° | 64.0° |
| H2 | C10 | N09 | H19 | 44.6° | 176.1° |
| H3 | C13 | C12 | H21 | 0.0° | 0.3° |
| H3 | C13 | N14 | H22 | 0.3° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 61.3° | 178.9° |
| H5 | C01 | C02 | H7 | 178.7° | 58.9° |
| H6 | C01 | C02 | H7 | 58.7° | 61.0° |
| H7 | C02 | C03 | H8 | 163.0° | 145.5° |
| H7 | C02 | C03 | H9 | 41.3° | 24.1° |
| H7 | C02 | C08 | H18 | 160.0° | 160.9° |
| H10 | C05 | H11 | H12 | 120.0° | 120.0° |
| H13 | C06 | H14 | H15 | 120.0° | 120.0° |
| H16 | C07 | C08 | H18 | 137.3° | 38.2° |
| H17 | C07 | C08 | H18 | 16.9° | 160.9° |
| H18 | C08 | N09 | H19 | 88.8° | 87.0° |
