BIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | C4 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C3 | N1 | sing | 1.48Å | 1.47Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | O4 | doub | 1.22Å | 1.24Å | |
| N1 | O3 | sing | 1.22Å | 1.16Å | |
| C2 | O2 | sing | 1.36Å | 1.31Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C7 | C4 | 116.8° | 120.0° |
| O5 | C7 | C8 | 119.4° | 120.0° |
| C4 | C7 | C8 | 122.4° | 120.0° |
| C7 | C4 | C5 | 118.0° | 120.1° |
| C7 | C4 | C3 | 121.4° | 120.1° |
| C7 | C8 | C9 | 119.6° | 120.2° |
| C7 | C8 | C13 | 118.9° | 120.2° |
| C5 | C4 | C3 | 119.9° | 119.8° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C4 | C3 | N1 | 119.4° | 120.1° |
| C4 | C3 | C2 | 120.8° | 119.8° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.2° | 120.1° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C1 | C6 | H6 | 120.4° | 119.9° |
| C6 | C1 | C2 | 118.1° | 120.2° |
| C6 | C1 | O1 | 117.7° | 120.0° |
| N1 | C3 | C2 | 119.3° | 120.0° |
| C3 | N1 | O4 | 111.4° | 120.0° |
| C3 | N1 | O3 | 124.0° | 120.0° |
| C3 | C2 | O2 | 123.8° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| O4 | N1 | O3 | 123.4° | 120.0° |
| O2 | C2 | C1 | 115.1° | 120.0° |
| C2 | O2 | H2 | 123.8° | 106.8° |
| C2 | C1 | O1 | 124.2° | 119.9° |
| C1 | O1 | H1 | 117.7° | 106.8° |
| C9 | C8 | C13 | 121.5° | 119.7° |
| C8 | C9 | C10 | 119.5° | 119.8° |
| C8 | C9 | H9 | 120.3° | 120.0° |
| C8 | C13 | C12 | 117.9° | 119.9° |
| C8 | C13 | H13 | 121.1° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.1° |
| C9 | C10 | C11 | 120.7° | 120.2° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C12 | C13 | H13 | 121.0° | 120.1° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.3° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C10 | C11 | H11 | 120.1° | 119.8° |
| C11 | C10 | H10 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C7 | C4 | C8 | 166.9° | 179.9° |
| O5 | C7 | C4 | C5 | 123.3° | 75.9° |
| O5 | C7 | C4 | C3 | 47.0° | 104.1° |
| O5 | C7 | C8 | C9 | 23.9° | 5.7° |
| O5 | C7 | C8 | C13 | 158.3° | 174.1° |
| C7 | C4 | C5 | C3 | 170.5° | 180.0° |
| C7 | C4 | C5 | C6 | 173.8° | 180.0° |
| C7 | C4 | C5 | H5 | 6.2° | 0.0° |
| C7 | C4 | C3 | N1 | 14.7° | 0.0° |
| C7 | C4 | C3 | C2 | 172.4° | 179.8° |
| C4 | C7 | C8 | C9 | 142.7° | 174.4° |
| C4 | C7 | C8 | C13 | 35.1° | 5.8° |
| C8 | C7 | C4 | C5 | 43.6° | 104.0° |
| C8 | C7 | C4 | C3 | 146.0° | 76.0° |
| C7 | C8 | C9 | C13 | 177.8° | 179.8° |
| C7 | C8 | C9 | C10 | 178.6° | 180.0° |
| C7 | C8 | C9 | H9 | 1.5° | 0.1° |
| C7 | C8 | C13 | C12 | 177.8° | 179.7° |
| C7 | C8 | C13 | H13 | 2.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C5 | C4 | C3 | N1 | 175.1° | 180.0° |
| C5 | C4 | C3 | C2 | 2.2° | 0.3° |
| C3 | C4 | C5 | C6 | 3.3° | 0.0° |
| C3 | C4 | C5 | H5 | 176.8° | 179.9° |
| C4 | C3 | N1 | C2 | 173.0° | 179.8° |
| C4 | C3 | N1 | O4 | 30.6° | 90.0° |
| C4 | C3 | N1 | O3 | 161.9° | 90.0° |
| C4 | C3 | C2 | O2 | 177.2° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.5° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.2° | 0.3° |
| C5 | C6 | C1 | O1 | 179.7° | 180.0° |
| H5 | C5 | C6 | C1 | 179.0° | 179.9° |
| H5 | C5 | C6 | H6 | 1.0° | 0.0° |
| C6 | C1 | C2 | C3 | 3.2° | 0.5° |
| C6 | C1 | C2 | O2 | 179.7° | 180.0° |
| C6 | C1 | C2 | O1 | 177.4° | 179.7° |
| C6 | C1 | O1 | H1 | 180.0° | 90.0° |
| H6 | C6 | C1 | C2 | 177.8° | 179.8° |
| H6 | C6 | C1 | O1 | 0.3° | 0.0° |
| C3 | N1 | O4 | O3 | 167.6° | 180.0° |
| N1 | C3 | C2 | O2 | 4.3° | 0.2° |
| N1 | C3 | C2 | C1 | 171.8° | 179.7° |
| C2 | C3 | N1 | O4 | 142.4° | 89.8° |
| C2 | C3 | N1 | O3 | 25.1° | 90.2° |
| C3 | C2 | O2 | C1 | 176.3° | 179.5° |
| C3 | C2 | O2 | H2 | 180.0° | 89.9° |
| C3 | C2 | C1 | O1 | 179.4° | 179.8° |
| O2 | C2 | C1 | O1 | 3.0° | 0.2° |
| C1 | C2 | O2 | H2 | 3.7° | 90.5° |
| C2 | C1 | O1 | H1 | 2.6° | 90.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | H13 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.8° | 0.2° |
| C13 | C8 | C9 | H9 | 179.2° | 179.8° |
| C8 | C13 | C12 | H13 | 180.0° | 179.4° |
| C8 | C13 | C12 | C11 | 1.4° | 0.6° |
| C8 | C13 | C12 | H12 | 178.6° | 179.7° |
| C9 | C10 | C11 | C12 | 1.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 178.6° | 179.9° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 2.2° | 0.3° |
| C13 | C12 | C11 | H11 | 177.8° | 179.7° |
| H13 | C13 | C12 | C11 | 178.6° | 180.0° |
| H13 | C13 | C12 | H12 | 1.4° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 178.6° | 179.9° |
| H12 | C12 | C11 | C10 | 177.8° | 180.0° |
| H12 | C12 | C11 | H11 | 2.2° | 0.0° |
| H11 | C11 | C10 | H10 | 1.4° | 0.0° |
