BIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | N2 | sing | 1.48Å | 1.48Å | |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.55Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | N1 | sing | 1.48Å | 1.47Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | N1 | sing | 1.46Å | 1.49Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | N3 | sing | 1.47Å | 1.50Å | |
| C6 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | N2 | sing | 1.34Å | 1.39Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | N2 | sing | 1.36Å | 1.41Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N3 | HN31 | sing | 1.01Å | 1.02Å | |
| N3 | HN32 | sing | 1.01Å | 1.02Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 101.7° | 105.1° |
| C2 | C1 | C8 | 119.1° | 110.3° |
| C2 | C1 | H1 | 109.7° | 110.3° |
| C1 | C2 | C3 | 106.0° | 102.9° |
| C1 | C2 | H21 | 113.5° | 110.7° |
| C1 | C2 | H22 | 113.5° | 110.7° |
| N2 | C1 | C8 | 112.8° | 110.4° |
| N2 | C1 | H1 | 116.5° | 110.4° |
| C1 | N2 | C7 | 120.7° | 124.7° |
| C1 | N2 | N1 | 112.2° | 107.0° |
| C8 | C1 | H1 | 97.8° | 110.2° |
| C1 | C8 | O2 | 114.3° | 120.0° |
| C1 | C8 | H8 | 131.4° | 120.0° |
| C3 | C2 | H21 | 113.5° | 110.8° |
| C3 | C2 | H22 | 113.6° | 110.7° |
| C2 | C3 | N1 | 103.1° | 102.8° |
| C2 | C3 | H31 | 114.6° | 110.7° |
| C2 | C3 | H32 | 114.6° | 110.7° |
| H21 | C2 | H22 | 96.9° | 110.7° |
| N1 | C3 | H31 | 114.6° | 110.8° |
| N1 | C3 | H32 | 114.6° | 110.7° |
| C3 | N1 | C4 | 119.7° | 107.1° |
| C3 | N1 | N2 | 103.8° | 106.1° |
| H31 | C3 | H32 | 95.9° | 110.8° |
| C5 | C4 | N1 | 113.1° | 110.8° |
| C5 | C4 | H41 | 110.9° | 109.2° |
| C5 | C4 | H42 | 110.9° | 109.1° |
| C4 | C5 | C6 | 114.2° | 108.6° |
| C4 | C5 | H51 | 110.5° | 109.6° |
| C4 | C5 | H52 | 110.5° | 109.7° |
| N1 | C4 | H41 | 110.9° | 109.3° |
| N1 | C4 | H42 | 110.8° | 109.2° |
| C4 | N1 | N2 | 109.9° | 109.9° |
| H41 | C4 | H42 | 99.5° | 109.2° |
| C6 | C5 | H51 | 110.5° | 109.6° |
| C6 | C5 | H52 | 110.5° | 109.6° |
| C5 | C6 | C7 | 111.3° | 108.2° |
| C5 | C6 | N3 | 111.4° | 109.7° |
| C5 | C6 | C9 | 114.7° | 109.7° |
| H51 | C5 | H52 | 99.8° | 109.7° |
| C7 | C6 | N3 | 104.3° | 109.8° |
| C7 | C6 | C9 | 114.1° | 109.7° |
| C6 | C7 | N2 | 121.4° | 120.2° |
| C6 | C7 | O1 | 117.4° | 119.9° |
| N3 | C6 | C9 | 99.9° | 109.7° |
| C6 | N3 | HN31 | 111.4° | 106.7° |
| C6 | N3 | HN32 | 111.6° | 106.7° |
| C6 | C9 | C10 | 113.2° | 109.5° |
| C6 | C9 | H91 | 110.8° | 109.4° |
| C6 | C9 | H92 | 110.8° | 109.5° |
| N2 | C7 | O1 | 120.9° | 119.9° |
| C7 | N2 | N1 | 125.7° | 128.3° |
| O2 | C8 | H8 | 114.3° | 120.1° |
| HN31 | N3 | HN32 | 111.5° | 106.6° |
| C10 | C9 | H91 | 110.8° | 109.5° |
| C10 | C9 | H92 | 110.9° | 109.5° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | C15 | 122.6° | 120.0° |
| H91 | C9 | H92 | 99.5° | 109.5° |
| C11 | C10 | C15 | 116.5° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C10 | C15 | C14 | 121.8° | 120.0° |
| C10 | C15 | H15 | 119.2° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | C13 | 122.2° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C13 | C12 | H12 | 118.0° | 119.9° |
| C12 | C13 | C14 | 117.7° | 120.0° |
| C12 | C13 | H13 | 120.9° | 120.0° |
| C14 | C13 | H13 | 121.4° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | C8 | 128.7° | 119.0° |
| C2 | C1 | N2 | H1 | 119.2° | 118.9° |
| C2 | C1 | C8 | H1 | 117.8° | 122.1° |
| C1 | C2 | C3 | H21 | 125.3° | 118.4° |
| C1 | C2 | C3 | H22 | 125.3° | 118.4° |
| C1 | C2 | H21 | H22 | 119.4° | 123.2° |
| C1 | C2 | C3 | N1 | 26.1° | 21.0° |
| C1 | C2 | C3 | H31 | 151.3° | 139.4° |
| C1 | C2 | C3 | H32 | 99.2° | 97.3° |
| C2 | C1 | N2 | C7 | 175.9° | 154.9° |
| C2 | C1 | N2 | N1 | 16.7° | 25.6° |
| C2 | C1 | C8 | O2 | 90.6° | 121.4° |
| C2 | C1 | C8 | H8 | 89.4° | 58.5° |
| N2 | C1 | C8 | H1 | 123.1° | 122.2° |
| N2 | C1 | C2 | C3 | 6.6° | 1.2° |
| N2 | C1 | C2 | H21 | 118.7° | 119.6° |
| N2 | C1 | C2 | H22 | 131.9° | 117.1° |
| C1 | N2 | N1 | C3 | 34.2° | 40.7° |
| C1 | N2 | N1 | C4 | 163.3° | 156.2° |
| C1 | N2 | C7 | C6 | 174.9° | 170.2° |
| C1 | N2 | C7 | N1 | 165.6° | 179.4° |
| C1 | N2 | C7 | O1 | 2.0° | 9.8° |
| N2 | C1 | C8 | O2 | 28.4° | 122.9° |
| N2 | C1 | C8 | H8 | 151.6° | 57.2° |
| C8 | C1 | C2 | C3 | 131.2° | 120.2° |
| C8 | C1 | C2 | H21 | 5.9° | 121.4° |
| C8 | C1 | C2 | H22 | 103.5° | 1.9° |
| C8 | C1 | N2 | C7 | 55.3° | 35.9° |
| C8 | C1 | N2 | N1 | 112.0° | 144.6° |
| C1 | C8 | O2 | H8 | 180.0° | 179.9° |
| H1 | C1 | C2 | C3 | 117.4° | 117.7° |
| H1 | C1 | C2 | H21 | 117.4° | 0.7° |
| H1 | C1 | C2 | H22 | 8.0° | 123.9° |
| H1 | C1 | N2 | C7 | 56.7° | 86.2° |
| H1 | C1 | N2 | N1 | 135.9° | 93.3° |
| H1 | C1 | C8 | O2 | 151.5° | 0.7° |
| H1 | C1 | C8 | H8 | 28.4° | 179.4° |
| C3 | C2 | H21 | H22 | 119.5° | 123.3° |
| C2 | C3 | N1 | H31 | 125.2° | 118.3° |
| C2 | C3 | N1 | H32 | 125.3° | 118.3° |
| C2 | C3 | H31 | H32 | 120.5° | 123.3° |
| C2 | C3 | N1 | C4 | 158.5° | 155.9° |
| C2 | C3 | N1 | N2 | 35.7° | 38.6° |
| H21 | C2 | C3 | N1 | 99.2° | 97.4° |
| H21 | C2 | C3 | H31 | 26.1° | 21.0° |
| H21 | C2 | C3 | H32 | 135.5° | 144.3° |
| H22 | C2 | C3 | N1 | 151.4° | 139.4° |
| H22 | C2 | C3 | H31 | 83.4° | 102.3° |
| H22 | C2 | C3 | H32 | 26.1° | 21.1° |
| N1 | C3 | H31 | H32 | 120.5° | 123.3° |
| C3 | N1 | C4 | C5 | 171.1° | 165.8° |
| C3 | N1 | C4 | N2 | 119.8° | 114.9° |
| C3 | N1 | C4 | H41 | 45.9° | 73.8° |
| C3 | N1 | C4 | H42 | 63.6° | 45.6° |
| C3 | N1 | N2 | C7 | 159.2° | 139.8° |
| H31 | C3 | N1 | C4 | 76.3° | 85.8° |
| H31 | C3 | N1 | N2 | 160.9° | 156.9° |
| H32 | C3 | N1 | C4 | 33.3° | 37.6° |
| H32 | C3 | N1 | N2 | 89.6° | 79.7° |
| C5 | C4 | N1 | H41 | 125.2° | 120.4° |
| C5 | C4 | N1 | H42 | 125.3° | 120.3° |
| C5 | C4 | H41 | H42 | 116.8° | 119.3° |
| C4 | C5 | C6 | H51 | 125.2° | 119.7° |
| C4 | C5 | C6 | H52 | 125.3° | 119.8° |
| C4 | C5 | H51 | H52 | 116.3° | 120.4° |
| C4 | C5 | C6 | C7 | 31.6° | 48.2° |
| C4 | C5 | C6 | N3 | 147.5° | 71.6° |
| C4 | C5 | C6 | C9 | 99.9° | 167.8° |
| C5 | C4 | N1 | N2 | 51.3° | 51.0° |
| N1 | C4 | H41 | H42 | 116.7° | 119.4° |
| N1 | C4 | C5 | C6 | 55.2° | 66.1° |
| N1 | C4 | C5 | H51 | 70.0° | 53.6° |
| N1 | C4 | C5 | H52 | 179.5° | 174.1° |
| C4 | N1 | N2 | C7 | 30.1° | 24.3° |
| H41 | C4 | C5 | C6 | 70.0° | 173.4° |
| H41 | C4 | C5 | H51 | 164.8° | 66.8° |
| H41 | C4 | C5 | H52 | 55.3° | 53.6° |
| H41 | C4 | N1 | N2 | 74.0° | 171.4° |
| H42 | C4 | C5 | C6 | 179.5° | 54.2° |
| H42 | C4 | C5 | H51 | 55.2° | 173.9° |
| H42 | C4 | C5 | H52 | 54.3° | 65.6° |
| H42 | C4 | N1 | N2 | 176.6° | 69.3° |
| C6 | C5 | H51 | H52 | 116.3° | 120.4° |
| C5 | C6 | C7 | N3 | 120.2° | 119.7° |
| C5 | C6 | C7 | C9 | 131.8° | 119.7° |
| C5 | C6 | N3 | C9 | 121.6° | 120.6° |
| C5 | C6 | C7 | N2 | 9.6° | 22.5° |
| C5 | C6 | C7 | O1 | 163.6° | 157.5° |
| C5 | C6 | N3 | HN31 | 179.9° | 180.0° |
| C5 | C6 | N3 | HN32 | 54.7° | 66.3° |
| C5 | C6 | C9 | C10 | 52.9° | 179.4° |
| C5 | C6 | C9 | H91 | 178.1° | 60.6° |
| C5 | C6 | C9 | H92 | 72.5° | 59.4° |
| H51 | C5 | C6 | C7 | 93.7° | 71.5° |
| H51 | C5 | C6 | N3 | 22.3° | 168.7° |
| H51 | C5 | C6 | C9 | 134.9° | 48.2° |
| H52 | C5 | C6 | C7 | 156.9° | 168.0° |
| H52 | C5 | C6 | N3 | 87.2° | 48.2° |
| H52 | C5 | C6 | C9 | 25.4° | 72.3° |
| C7 | C6 | N3 | C9 | 118.2° | 120.6° |
| C6 | C7 | N2 | O1 | 172.9° | 180.0° |
| C6 | C7 | N2 | N1 | 9.3° | 10.5° |
| C7 | C6 | N3 | HN31 | 59.7° | 61.2° |
| C7 | C6 | N3 | HN32 | 174.9° | 52.5° |
| C7 | C6 | C9 | C10 | 77.3° | 60.6° |
| C7 | C6 | C9 | H91 | 48.0° | 179.3° |
| C7 | C6 | C9 | H92 | 157.4° | 59.4° |
| N3 | C6 | C7 | N2 | 129.8° | 97.3° |
| N3 | C6 | C7 | O1 | 43.4° | 82.7° |
| C6 | N3 | HN31 | HN32 | 125.4° | 113.7° |
| N3 | C6 | C9 | C10 | 172.1° | 60.0° |
| N3 | C6 | C9 | H91 | 62.7° | 60.0° |
| N3 | C6 | C9 | H92 | 46.7° | 180.0° |
| C9 | C6 | C7 | N2 | 122.2° | 142.1° |
| C9 | C6 | C7 | O1 | 64.6° | 37.9° |
| C9 | C6 | N3 | HN31 | 58.4° | 59.4° |
| C9 | C6 | N3 | HN32 | 66.9° | 173.1° |
| C6 | C9 | C10 | H91 | 125.2° | 120.0° |
| C6 | C9 | C10 | H92 | 125.3° | 120.0° |
| C6 | C9 | H91 | H92 | 116.7° | 120.0° |
| C6 | C9 | C10 | C11 | 88.0° | 90.0° |
| C6 | C9 | C10 | C15 | 92.5° | 90.3° |
| O1 | C7 | N2 | N1 | 163.6° | 169.5° |
| C10 | C9 | H91 | H92 | 116.7° | 120.0° |
| C9 | C10 | C11 | C15 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 178.2° | 180.0° |
| C9 | C10 | C11 | H11 | 1.8° | 0.1° |
| C9 | C10 | C15 | C14 | 178.1° | 179.8° |
| C9 | C10 | C15 | H15 | 1.9° | 0.2° |
| H91 | C9 | C10 | C11 | 146.8° | 30.0° |
| H91 | C9 | C10 | C15 | 32.7° | 149.8° |
| H92 | C9 | C10 | C11 | 37.3° | 150.0° |
| H92 | C9 | C10 | C15 | 142.2° | 29.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.2° | 0.0° |
| C10 | C11 | C12 | H12 | 177.8° | 179.9° |
| C11 | C10 | C15 | C14 | 1.4° | 0.5° |
| C11 | C10 | C15 | H15 | 178.6° | 179.9° |
| C15 | C10 | C11 | C12 | 2.2° | 0.3° |
| C15 | C10 | C11 | H11 | 177.8° | 179.8° |
| C10 | C15 | C14 | C13 | 5.3° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | H14 | 174.7° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C11 | C12 | C13 | H13 | 178.4° | 179.9° |
| H11 | C11 | C12 | C13 | 177.8° | 180.0° |
| H11 | C11 | C12 | H12 | 2.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 5.3° | 0.2° |
| C12 | C13 | C14 | H14 | 174.7° | 180.0° |
| H12 | C12 | C13 | C14 | 178.4° | 179.9° |
| H12 | C12 | C13 | H13 | 1.6° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 174.6° | 179.9° |
| H13 | C13 | C14 | C15 | 174.7° | 179.9° |
| H13 | C13 | C14 | H14 | 5.3° | 0.1° |
| H14 | C14 | C15 | H15 | 5.4° | 0.1° |
