BEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.22Å | 1.22Å | |
| N1 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | N4 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C11 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | BR1 | sing | 1.97Å | 1.82Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | BR2 | sing | 1.97Å | 1.81Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | O3 | doub | 1.22Å | 1.22Å | |
| C11 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C12 | sing | 1.46Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.43Å | |
| C13 | C14 | sing | 1.49Å | 1.55Å | |
| C14 | O5 | doub | 1.21Å | 1.42Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | O6 | doub | 1.22Å | 1.22Å | |
| N4 | O7 | sing | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | O2 | 123.9° | 120.0° |
| O1 | N1 | C1 | 118.4° | 120.0° |
| O2 | N1 | C1 | 117.7° | 120.0° |
| N1 | C1 | C2 | 113.9° | 119.9° |
| N1 | C1 | C6 | 125.5° | 119.9° |
| C2 | C1 | C6 | 120.4° | 120.3° |
| C1 | C2 | C3 | 122.7° | 120.2° |
| C1 | C2 | H2 | 118.7° | 119.9° |
| C1 | C6 | C5 | 116.1° | 120.0° |
| C1 | C6 | N2 | 122.9° | 120.0° |
| C3 | C2 | H2 | 118.6° | 119.9° |
| C2 | C3 | C4 | 117.7° | 120.0° |
| C2 | C3 | N4 | 114.9° | 120.0° |
| C4 | C3 | N4 | 127.1° | 119.9° |
| C3 | C4 | C5 | 119.3° | 119.7° |
| C3 | C4 | C11 | 126.3° | 120.2° |
| C3 | N4 | O6 | 118.0° | 120.0° |
| C3 | N4 | O7 | 118.9° | 120.0° |
| C5 | C4 | C11 | 114.4° | 120.1° |
| C4 | C5 | C6 | 123.8° | 119.8° |
| C4 | C5 | H5 | 118.1° | 120.1° |
| C4 | C11 | O3 | 121.7° | 120.0° |
| C4 | C11 | N3 | 115.0° | 120.0° |
| C6 | C5 | H5 | 118.1° | 120.1° |
| C5 | C6 | N2 | 121.0° | 120.0° |
| C6 | N2 | C7 | 118.0° | 106.7° |
| C6 | N2 | C9 | 120.0° | 106.7° |
| C7 | N2 | C9 | 119.1° | 106.7° |
| N2 | C7 | C8 | 121.8° | 109.4° |
| N2 | C7 | H71 | 102.7° | 109.5° |
| N2 | C7 | H72 | 105.6° | 109.4° |
| N2 | C9 | C10 | 118.4° | 109.5° |
| N2 | C9 | H91 | 104.5° | 109.5° |
| N2 | C9 | H92 | 106.6° | 109.5° |
| C8 | C7 | H71 | 102.7° | 109.5° |
| C8 | C7 | H72 | 105.5° | 109.5° |
| C7 | C8 | BR1 | 111.2° | 109.4° |
| C7 | C8 | H81 | 108.5° | 109.5° |
| C7 | C8 | H82 | 108.9° | 109.5° |
| H71 | C7 | H72 | 119.8° | 109.5° |
| BR1 | C8 | H81 | 108.5° | 109.4° |
| BR1 | C8 | H82 | 108.9° | 109.5° |
| H81 | C8 | H82 | 110.8° | 109.4° |
| C10 | C9 | H91 | 104.5° | 109.5° |
| C10 | C9 | H92 | 106.6° | 109.5° |
| C9 | C10 | BR2 | 109.4° | 109.5° |
| C9 | C10 | H101 | 109.6° | 109.4° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| H91 | C9 | H92 | 116.8° | 109.4° |
| BR2 | C10 | H101 | 109.5° | 109.5° |
| BR2 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| O3 | C11 | N3 | 123.3° | 120.0° |
| C11 | N3 | C12 | 121.9° | 120.0° |
| C11 | N3 | HN3 | 119.1° | 120.0° |
| C12 | N3 | HN3 | 119.0° | 120.0° |
| N3 | C12 | C13 | 118.3° | 109.5° |
| N3 | C12 | H121 | 104.6° | 109.5° |
| N3 | C12 | H122 | 106.7° | 109.5° |
| C13 | C12 | H121 | 104.6° | 109.4° |
| C13 | C12 | H122 | 106.6° | 109.4° |
| C12 | C13 | O4 | 108.8° | 120.0° |
| C12 | C13 | C14 | 114.3° | 120.0° |
| H121 | C12 | H122 | 116.6° | 109.5° |
| O4 | C13 | C14 | 113.6° | 119.9° |
| C13 | C14 | O5 | 112.4° | 120.1° |
| C13 | C14 | H14 | 123.8° | 120.0° |
| O5 | C14 | H14 | 123.8° | 119.9° |
| O6 | N4 | O7 | 123.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | O2 | C1 | 178.9° | 179.7° |
| O1 | N1 | C1 | C2 | 115.0° | 0.0° |
| O1 | N1 | C1 | C6 | 70.5° | 179.8° |
| O2 | N1 | C1 | C2 | 63.9° | 179.7° |
| O2 | N1 | C1 | C6 | 110.6° | 0.6° |
| N1 | C1 | C2 | C6 | 174.8° | 179.7° |
| N1 | C1 | C2 | C3 | 175.4° | 180.0° |
| N1 | C1 | C2 | H2 | 4.6° | 0.0° |
| N1 | C1 | C6 | C5 | 173.9° | 179.7° |
| N1 | C1 | C6 | N2 | 5.1° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | N4 | 176.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.6° |
| C2 | C1 | C6 | N2 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C6 | C5 | C4 | 0.7° | 0.5° |
| C1 | C6 | C5 | N2 | 179.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.2° | 179.7° |
| C1 | C6 | N2 | C7 | 102.8° | 119.5° |
| C1 | C6 | N2 | C9 | 96.5° | 126.8° |
| C2 | C3 | C4 | N4 | 174.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | C11 | 179.5° | 180.0° |
| C2 | C3 | N4 | O6 | 2.9° | 173.2° |
| C2 | C3 | N4 | O7 | 178.7° | 6.7° |
| H2 | C2 | C3 | C4 | 178.9° | 180.0° |
| H2 | C2 | C3 | N4 | 3.8° | 0.0° |
| C3 | C4 | C5 | C11 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C11 | O3 | 62.1° | 55.3° |
| C3 | C4 | C11 | N3 | 119.0° | 124.7° |
| C4 | C3 | N4 | O6 | 171.6° | 6.8° |
| C4 | C3 | N4 | O7 | 6.8° | 173.3° |
| N4 | C3 | C4 | C5 | 175.1° | 180.0° |
| N4 | C3 | C4 | C11 | 6.1° | 0.0° |
| C3 | N4 | O6 | O7 | 178.3° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N2 | 179.7° | 180.0° |
| C5 | C4 | C11 | O3 | 119.1° | 124.7° |
| C5 | C4 | C11 | N3 | 59.8° | 55.3° |
| C11 | C4 | C5 | C6 | 178.7° | 179.8° |
| C11 | C4 | C5 | H5 | 1.4° | 0.0° |
| C4 | C11 | O3 | N3 | 178.8° | 180.0° |
| C4 | C11 | N3 | C12 | 116.8° | 180.0° |
| C4 | C11 | N3 | HN3 | 63.1° | 0.0° |
| C5 | C6 | N2 | C7 | 76.1° | 60.0° |
| C5 | C6 | N2 | C9 | 84.6° | 53.7° |
| H5 | C5 | C6 | N2 | 0.3° | 0.2° |
| C6 | N2 | C7 | C9 | 160.9° | 113.8° |
| C6 | N2 | C7 | C8 | 101.3° | 65.7° |
| C6 | N2 | C7 | H71 | 144.9° | 54.4° |
| C6 | N2 | C7 | H72 | 18.7° | 174.4° |
| C6 | N2 | C9 | C10 | 121.2° | 164.7° |
| C6 | N2 | C9 | H91 | 123.0° | 75.3° |
| C6 | N2 | C9 | H92 | 1.3° | 44.7° |
| N2 | C7 | C8 | H71 | 113.8° | 120.0° |
| N2 | C7 | C8 | H72 | 120.0° | 120.0° |
| N2 | C7 | H71 | H72 | 116.4° | 120.0° |
| N2 | C7 | C8 | BR1 | 100.1° | 174.9° |
| N2 | C7 | C8 | H81 | 19.2° | 54.9° |
| N2 | C7 | C8 | H82 | 139.9° | 65.1° |
| C7 | N2 | C9 | C10 | 78.3° | 81.5° |
| C7 | N2 | C9 | H91 | 37.5° | 38.5° |
| C7 | N2 | C9 | H92 | 161.7° | 158.5° |
| C9 | N2 | C7 | C8 | 59.6° | 179.4° |
| C9 | N2 | C7 | H71 | 54.2° | 59.4° |
| C9 | N2 | C7 | H72 | 179.6° | 60.6° |
| N2 | C9 | C10 | H91 | 115.7° | 120.0° |
| N2 | C9 | C10 | H92 | 120.0° | 120.0° |
| N2 | C9 | H91 | H92 | 117.4° | 120.0° |
| N2 | C9 | C10 | BR2 | 109.6° | 174.9° |
| N2 | C9 | C10 | H101 | 130.4° | 55.0° |
| N2 | C9 | C10 | H102 | 10.4° | 65.1° |
| C8 | C7 | H71 | H72 | 116.4° | 120.0° |
| C7 | C8 | BR1 | H81 | 119.3° | 120.0° |
| C7 | C8 | BR1 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 119.5° | 120.0° |
| H71 | C7 | C8 | BR1 | 146.1° | 65.1° |
| H71 | C7 | C8 | H81 | 94.6° | 174.9° |
| H71 | C7 | C8 | H82 | 26.1° | 54.9° |
| H72 | C7 | C8 | BR1 | 19.9° | 54.9° |
| H72 | C7 | C8 | H81 | 139.2° | 65.0° |
| H72 | C7 | C8 | H82 | 100.1° | 175.0° |
| BR1 | C8 | H81 | H82 | 119.5° | 120.0° |
| C10 | C9 | H91 | H92 | 117.5° | 120.0° |
| C9 | C10 | BR2 | H101 | 120.1° | 119.9° |
| C9 | C10 | BR2 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| H91 | C9 | C10 | BR2 | 6.2° | 65.0° |
| H91 | C9 | C10 | H101 | 113.9° | 175.0° |
| H91 | C9 | C10 | H102 | 126.2° | 55.0° |
| H92 | C9 | C10 | BR2 | 130.4° | 54.9° |
| H92 | C9 | C10 | H101 | 10.4° | 65.1° |
| H92 | C9 | C10 | H102 | 109.5° | 174.9° |
| BR2 | C10 | H101 | H102 | 120.0° | 120.1° |
| O3 | C11 | N3 | C12 | 62.0° | 0.0° |
| O3 | C11 | N3 | HN3 | 118.0° | 180.0° |
| C11 | N3 | C12 | HN3 | 180.0° | 180.0° |
| C11 | N3 | C12 | C13 | 153.9° | 180.0° |
| C11 | N3 | C12 | H121 | 90.3° | 60.0° |
| C11 | N3 | C12 | H122 | 33.9° | 60.0° |
| N3 | C12 | C13 | H121 | 115.8° | 120.0° |
| N3 | C12 | C13 | H122 | 120.0° | 120.0° |
| N3 | C12 | H121 | H122 | 117.5° | 120.1° |
| N3 | C12 | C13 | O4 | 145.0° | 0.0° |
| N3 | C12 | C13 | C14 | 16.8° | 180.0° |
| HN3 | N3 | C12 | C13 | 26.1° | 0.0° |
| HN3 | N3 | C12 | H121 | 89.7° | 120.0° |
| HN3 | N3 | C12 | H122 | 146.1° | 120.0° |
| C13 | C12 | H121 | H122 | 117.5° | 119.9° |
| C12 | C13 | O4 | C14 | 128.6° | 180.0° |
| C12 | C13 | C14 | O5 | 64.1° | 180.0° |
| C12 | C13 | C14 | H14 | 115.8° | 0.0° |
| H121 | C12 | C13 | O4 | 99.2° | 120.0° |
| H121 | C12 | C13 | C14 | 132.7° | 60.0° |
| H122 | C12 | C13 | O4 | 25.0° | 120.0° |
| H122 | C12 | C13 | C14 | 103.2° | 60.0° |
| O4 | C13 | C14 | O5 | 61.6° | 0.0° |
| O4 | C13 | C14 | H14 | 118.4° | 180.0° |
| C13 | C14 | O5 | H14 | 180.0° | 179.9° |
