BNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C10 | sing | 1.51Å | 1.58Å | |
| C1 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | N17 | sing | 1.35Å | 1.37Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C2 | C4 | sing | 1.54Å | 1.60Å | |
| C2 | S1 | sing | 1.85Å | 1.78Å | |
| C2 | H21A | sing | 1.09Å | 1.11Å | |
| C6 | C5 | sing | 1.54Å | 1.58Å | |
| C6 | S1 | sing | 1.85Å | 1.90Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | HC4 | sing | 1.09Å | 1.12Å | |
| C5 | N1 | sing | 1.47Å | 1.44Å | |
| C5 | HC5 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | doub | 1.22Å | 1.22Å | |
| C3 | N1 | sing | 1.34Å | 1.35Å | |
| C3 | N2 | sing | 1.34Å | 1.37Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N17 | C18 | sing | 1.40Å | 1.39Å | |
| N17 | H171 | sing | 0.97Å | 1.02Å | |
| C18 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.47Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | N25 | sing | 1.48Å | 1.54Å | |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| N25 | O26 | doub | 1.22Å | 1.20Å | |
| N25 | O27 | sing | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C1 | O2 | 117.5° | 120.0° |
| C10 | C1 | N17 | 117.4° | 120.0° |
| C1 | C10 | C9 | 100.2° | 109.5° |
| C1 | C10 | H101 | 115.8° | 109.5° |
| C1 | C10 | H102 | 115.8° | 109.5° |
| O2 | C1 | N17 | 125.2° | 120.0° |
| C1 | N17 | C18 | 132.3° | 120.0° |
| C1 | N17 | H171 | 112.8° | 120.1° |
| C9 | C10 | H101 | 115.7° | 109.5° |
| C9 | C10 | H102 | 115.7° | 109.4° |
| C10 | C9 | C8 | 125.7° | 109.5° |
| C10 | C9 | H91 | 106.5° | 109.5° |
| C10 | C9 | H92 | 106.6° | 109.4° |
| H101 | C10 | H102 | 94.7° | 109.5° |
| C8 | C9 | H91 | 106.5° | 109.5° |
| C8 | C9 | H92 | 106.5° | 109.5° |
| C9 | C8 | C7 | 96.3° | 109.5° |
| C9 | C8 | H81 | 117.3° | 109.5° |
| C9 | C8 | H82 | 117.4° | 109.5° |
| H91 | C9 | H92 | 103.0° | 109.5° |
| C7 | C8 | H81 | 117.3° | 109.5° |
| C7 | C8 | H82 | 117.3° | 109.4° |
| C8 | C7 | C2 | 129.7° | 109.5° |
| C8 | C7 | H71 | 105.2° | 109.5° |
| C8 | C7 | H72 | 105.2° | 109.5° |
| H81 | C8 | H82 | 93.0° | 109.5° |
| C2 | C7 | H71 | 105.2° | 109.4° |
| C2 | C7 | H72 | 105.2° | 109.4° |
| C7 | C2 | C4 | 119.6° | 111.1° |
| C7 | C2 | S1 | 118.8° | 111.0° |
| C7 | C2 | H21A | 91.7° | 110.9° |
| H71 | C7 | H72 | 104.0° | 109.5° |
| C4 | C2 | S1 | 99.8° | 101.4° |
| C4 | C2 | H21A | 113.5° | 111.1° |
| C2 | C4 | C5 | 108.8° | 113.7° |
| C2 | C4 | N2 | 125.7° | 109.1° |
| C2 | C4 | HC4 | 96.5° | 109.8° |
| S1 | C2 | H21A | 114.4° | 111.0° |
| C2 | S1 | C6 | 90.6° | 97.3° |
| C5 | C6 | S1 | 102.7° | 101.4° |
| C5 | C6 | H61 | 114.8° | 111.1° |
| C5 | C6 | H62 | 114.8° | 111.0° |
| C6 | C5 | C4 | 109.8° | 113.7° |
| C6 | C5 | N1 | 110.4° | 109.1° |
| C6 | C5 | HC5 | 107.2° | 110.1° |
| S1 | C6 | H61 | 114.8° | 111.1° |
| S1 | C6 | H62 | 114.8° | 111.0° |
| H61 | C6 | H62 | 95.7° | 110.9° |
| C5 | C4 | N2 | 104.7° | 104.0° |
| C5 | C4 | HC4 | 120.9° | 110.1° |
| C4 | C5 | N1 | 104.6° | 104.0° |
| C4 | C5 | HC5 | 112.8° | 109.7° |
| N2 | C4 | HC4 | 101.3° | 110.0° |
| C4 | N2 | C3 | 108.4° | 109.1° |
| C4 | N2 | HN21 | 128.4° | 125.5° |
| N1 | C5 | HC5 | 112.1° | 110.0° |
| C5 | N1 | C3 | 110.2° | 109.1° |
| C5 | N1 | HN11 | 112.0° | 125.5° |
| O3 | C3 | N1 | 122.5° | 123.1° |
| O3 | C3 | N2 | 125.4° | 123.1° |
| N1 | C3 | N2 | 112.1° | 113.8° |
| C3 | N1 | HN11 | 111.9° | 125.5° |
| C3 | N2 | HN21 | 123.2° | 125.5° |
| C18 | N17 | H171 | 114.9° | 119.9° |
| N17 | C18 | C20 | 124.7° | 120.1° |
| N17 | C18 | C24 | 116.1° | 120.1° |
| C20 | C18 | C24 | 119.2° | 119.9° |
| C18 | C20 | C21 | 119.3° | 119.9° |
| C18 | C20 | H20 | 119.8° | 120.0° |
| C18 | C24 | C23 | 121.8° | 120.0° |
| C18 | C24 | H24 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.9° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.1° |
| C21 | C22 | N25 | 121.7° | 119.9° |
| C23 | C22 | N25 | 119.0° | 119.9° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | H23 | 120.3° | 119.9° |
| C22 | N25 | O26 | 122.0° | 120.0° |
| C22 | N25 | O27 | 121.0° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 118.2° | 120.1° |
| O26 | N25 | O27 | 117.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C1 | O2 | N17 | 179.7° | 180.0° |
| C1 | C10 | C9 | H101 | 125.3° | 120.0° |
| C1 | C10 | C9 | H102 | 125.2° | 120.0° |
| C1 | C10 | H101 | H102 | 121.6° | 120.0° |
| C1 | C10 | C9 | C8 | 132.4° | 180.0° |
| C1 | C10 | C9 | H91 | 7.2° | 60.0° |
| C1 | C10 | C9 | H92 | 102.3° | 60.0° |
| C10 | C1 | N17 | C18 | 150.5° | 174.5° |
| C10 | C1 | N17 | H171 | 29.5° | 5.4° |
| O2 | C1 | C10 | C9 | 180.0° | 0.0° |
| O2 | C1 | C10 | H101 | 54.8° | 120.0° |
| O2 | C1 | C10 | H102 | 54.8° | 120.0° |
| O2 | C1 | N17 | C18 | 29.9° | 5.5° |
| O2 | C1 | N17 | H171 | 150.1° | 174.6° |
| N17 | C1 | C10 | C9 | 0.3° | 180.0° |
| N17 | C1 | C10 | H101 | 125.5° | 60.0° |
| N17 | C1 | C10 | H102 | 124.9° | 60.0° |
| C1 | N17 | C18 | H171 | 180.0° | 179.9° |
| C1 | N17 | C18 | C20 | 52.7° | 33.3° |
| C1 | N17 | C18 | C24 | 127.5° | 146.6° |
| C9 | C10 | H101 | H102 | 121.5° | 119.9° |
| C10 | C9 | C8 | H91 | 125.3° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H92 | 112.0° | 119.9° |
| C10 | C9 | C8 | C7 | 97.3° | 180.0° |
| C10 | C9 | C8 | H81 | 137.5° | 60.0° |
| C10 | C9 | C8 | H82 | 28.0° | 60.0° |
| H101 | C10 | C9 | C8 | 102.3° | 60.0° |
| H101 | C10 | C9 | H91 | 132.5° | 180.0° |
| H101 | C10 | C9 | H92 | 23.0° | 60.1° |
| H102 | C10 | C9 | C8 | 7.2° | 60.0° |
| H102 | C10 | C9 | H91 | 118.0° | 60.1° |
| H102 | C10 | C9 | H92 | 132.4° | 180.0° |
| C8 | C9 | H91 | H92 | 111.8° | 120.0° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 123.0° | 120.0° |
| C9 | C8 | C7 | C2 | 179.8° | 180.0° |
| C9 | C8 | C7 | H71 | 54.5° | 60.0° |
| C9 | C8 | C7 | H72 | 55.0° | 60.0° |
| H91 | C9 | C8 | C7 | 28.0° | 60.0° |
| H91 | C9 | C8 | H81 | 97.3° | 180.0° |
| H91 | C9 | C8 | H82 | 153.2° | 60.0° |
| H92 | C9 | C8 | C7 | 137.4° | 60.0° |
| H92 | C9 | C8 | H81 | 12.2° | 60.0° |
| H92 | C9 | C8 | H82 | 97.3° | 180.0° |
| C7 | C8 | H81 | H82 | 122.9° | 119.9° |
| C8 | C7 | C2 | H71 | 125.3° | 120.0° |
| C8 | C7 | C2 | H72 | 125.3° | 120.0° |
| C8 | C7 | H71 | H72 | 110.3° | 120.0° |
| C8 | C7 | C2 | C4 | 56.1° | 178.3° |
| C8 | C7 | C2 | S1 | 66.3° | 69.6° |
| C8 | C7 | C2 | H21A | 174.5° | 54.3° |
| H81 | C8 | C7 | C2 | 54.9° | 60.0° |
| H81 | C8 | C7 | H71 | 179.8° | 180.0° |
| H81 | C8 | C7 | H72 | 70.3° | 60.0° |
| H82 | C8 | C7 | C2 | 54.5° | 60.0° |
| H82 | C8 | C7 | H71 | 70.8° | 60.0° |
| H82 | C8 | C7 | H72 | 179.7° | 180.0° |
| C2 | C7 | H71 | H72 | 110.3° | 119.9° |
| C7 | C2 | C4 | S1 | 131.3° | 118.0° |
| C7 | C2 | C4 | H21A | 106.5° | 123.9° |
| C7 | C2 | S1 | H21A | 106.6° | 123.8° |
| C7 | C2 | S1 | C6 | 179.5° | 149.9° |
| C7 | C2 | C4 | C5 | 178.2° | 140.4° |
| C7 | C2 | C4 | N2 | 53.0° | 24.8° |
| C7 | C2 | C4 | HC4 | 56.0° | 95.8° |
| H71 | C7 | C2 | C4 | 178.6° | 58.3° |
| H71 | C7 | C2 | S1 | 59.0° | 170.3° |
| H71 | C7 | C2 | H21A | 60.2° | 65.8° |
| H72 | C7 | C2 | C4 | 69.1° | 61.7° |
| H72 | C7 | C2 | S1 | 168.5° | 50.4° |
| H72 | C7 | C2 | H21A | 49.3° | 174.3° |
| C4 | C2 | S1 | H21A | 121.6° | 118.1° |
| C2 | C4 | C5 | C6 | 18.7° | 0.0° |
| C4 | C2 | S1 | C6 | 48.7° | 31.8° |
| C2 | C4 | C5 | N2 | 136.7° | 118.5° |
| C2 | C4 | C5 | HC4 | 110.1° | 123.7° |
| C2 | C4 | N2 | HC4 | 106.7° | 120.5° |
| C2 | C4 | C5 | N1 | 137.1° | 118.5° |
| C2 | C4 | C5 | HC5 | 100.7° | 123.8° |
| C2 | C4 | N2 | C3 | 127.4° | 121.6° |
| C2 | C4 | N2 | HN21 | 52.7° | 58.4° |
| C2 | S1 | C6 | C5 | 39.4° | 31.8° |
| C2 | S1 | C6 | H61 | 85.9° | 149.8° |
| C2 | S1 | C6 | H62 | 164.6° | 86.3° |
| S1 | C2 | C4 | C5 | 46.9° | 22.3° |
| S1 | C2 | C4 | N2 | 78.3° | 93.2° |
| S1 | C2 | C4 | HC4 | 172.7° | 146.1° |
| H21A | C2 | S1 | C6 | 72.8° | 86.3° |
| H21A | C2 | C4 | C5 | 75.3° | 95.7° |
| H21A | C2 | C4 | N2 | 159.5° | 148.7° |
| H21A | C2 | C4 | HC4 | 50.5° | 28.1° |
| C5 | C6 | S1 | H61 | 125.2° | 118.1° |
| C5 | C6 | S1 | H62 | 125.3° | 118.0° |
| C5 | C6 | H61 | H62 | 120.6° | 123.9° |
| C6 | C5 | C4 | N1 | 118.4° | 118.5° |
| C6 | C5 | C4 | HC5 | 119.4° | 123.8° |
| C6 | C5 | C4 | N2 | 118.0° | 118.5° |
| C6 | C5 | C4 | HC4 | 128.8° | 123.7° |
| C6 | C5 | N1 | HC5 | 119.5° | 120.9° |
| C6 | C5 | N1 | C3 | 117.8° | 121.6° |
| C6 | C5 | N1 | HN11 | 117.0° | 58.4° |
| S1 | C6 | H61 | H62 | 120.7° | 124.0° |
| S1 | C6 | C5 | C4 | 16.1° | 22.3° |
| S1 | C6 | C5 | N1 | 98.7° | 93.2° |
| S1 | C6 | C5 | HC5 | 138.9° | 145.9° |
| H61 | C6 | C5 | C4 | 109.2° | 140.4° |
| H61 | C6 | C5 | N1 | 136.0° | 24.8° |
| H61 | C6 | C5 | HC5 | 13.6° | 96.0° |
| H62 | C6 | C5 | C4 | 141.4° | 95.7° |
| H62 | C6 | C5 | N1 | 26.6° | 148.7° |
| H62 | C6 | C5 | HC5 | 95.8° | 27.9° |
| C5 | C4 | N2 | HC4 | 126.4° | 117.9° |
| C4 | C5 | N1 | HC5 | 122.5° | 117.5° |
| C4 | C5 | N1 | C3 | 0.3° | 0.0° |
| C5 | C4 | N2 | C3 | 0.5° | 0.0° |
| C4 | C5 | N1 | HN11 | 125.0° | 180.0° |
| C5 | C4 | N2 | HN21 | 179.6° | 180.0° |
| N2 | C4 | C5 | N1 | 0.4° | 0.0° |
| N2 | C4 | C5 | HC5 | 122.6° | 117.7° |
| C4 | N2 | C3 | O3 | 179.7° | 179.9° |
| C4 | N2 | C3 | N1 | 0.3° | 0.0° |
| C4 | N2 | C3 | HN21 | 180.0° | 180.0° |
| HC4 | C4 | C5 | N1 | 112.7° | 117.8° |
| HC4 | C4 | C5 | HC5 | 9.4° | 0.1° |
| HC4 | C4 | N2 | C3 | 126.0° | 117.9° |
| HC4 | C4 | N2 | HN21 | 54.0° | 62.1° |
| C5 | N1 | C3 | O3 | 180.0° | 179.9° |
| C5 | N1 | C3 | HN11 | 125.3° | 180.0° |
| C5 | N1 | C3 | N2 | 0.0° | 0.0° |
| HC5 | C5 | N1 | C3 | 122.8° | 117.5° |
| HC5 | C5 | N1 | HN11 | 2.5° | 62.5° |
| O3 | C3 | N1 | N2 | 179.9° | 179.9° |
| O3 | C3 | N1 | HN11 | 54.7° | 0.1° |
| O3 | C3 | N2 | HN21 | 0.2° | 0.1° |
| N1 | C3 | N2 | HN21 | 179.7° | 180.0° |
| N2 | C3 | N1 | HN11 | 125.4° | 180.0° |
| N17 | C18 | C20 | C24 | 179.8° | 179.9° |
| N17 | C18 | C20 | C21 | 179.8° | 180.0° |
| N17 | C18 | C20 | H20 | 0.2° | 0.1° |
| N17 | C18 | C24 | C23 | 179.8° | 179.7° |
| N17 | C18 | C24 | H24 | 0.2° | 0.1° |
| H171 | N17 | C18 | C20 | 127.3° | 146.6° |
| H171 | N17 | C18 | C24 | 52.5° | 33.5° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.0° | 0.0° |
| C18 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C18 | C24 | C23 | 0.0° | 0.2° |
| C20 | C18 | C24 | H24 | 180.0° | 180.0° |
| C24 | C18 | C20 | C21 | 0.0° | 0.1° |
| C24 | C18 | C20 | H20 | 180.0° | 180.0° |
| C18 | C24 | C23 | C22 | 0.1° | 0.4° |
| C18 | C24 | C23 | H24 | 180.0° | 179.8° |
| C18 | C24 | C23 | H23 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.2° |
| C20 | C21 | C22 | N25 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| C21 | C22 | C23 | N25 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.1° | 0.5° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C21 | C22 | N25 | O26 | 0.0° | 179.6° |
| C21 | C22 | N25 | O27 | 179.9° | 0.0° |
| H21 | C21 | C22 | C23 | 180.0° | 179.8° |
| H21 | C21 | C22 | N25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.5° |
| C22 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C22 | N25 | O26 | 180.0° | 0.6° |
| C23 | C22 | N25 | O27 | 0.0° | 179.8° |
| N25 | C22 | C23 | C24 | 179.9° | 179.8° |
| N25 | C22 | C23 | H23 | 0.1° | 0.2° |
| C22 | N25 | O26 | O27 | 180.0° | 179.7° |
| H23 | C23 | C24 | H24 | 0.1° | 0.2° |
