194
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C20 | sing | 1.48Å | 1.45Å | |
| C6 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | O1 | sing | 1.22Å | 1.19Å | |
| C10 | O2 | doub | 1.35Å | 1.36Å | |
| O1 | HO1 | sing | 7.30Å | 0.95Å | |
| C20 | O5 | sing | 1.35Å | 1.37Å | |
| C20 | O4 | doub | 1.21Å | 1.17Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O3 | C31 | sing | 1.36Å | 1.38Å | |
| C31 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | N1 | sing | 1.40Å | 1.39Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C37 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| N1 | C44 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C44 | O6 | doub | 1.22Å | 1.21Å | |
| C44 | C51 | sing | 1.48Å | 1.50Å | |
| C51 | C53 | doub | 1.40Å | 1.41Å | Aromatic |
| C51 | C57 | sing | 1.40Å | 1.38Å | Aromatic |
| C53 | C54 | sing | 1.38Å | 1.42Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.10Å | |
| C54 | C55 | doub | 1.38Å | 1.39Å | Aromatic |
| C54 | N2 | sing | 1.48Å | 1.45Å | |
| C55 | C56 | sing | 1.38Å | 1.37Å | Aromatic |
| C55 | H55 | sing | 1.08Å | 1.10Å | |
| C56 | C57 | doub | 1.38Å | 1.38Å | Aromatic |
| C56 | H56 | sing | 1.08Å | 1.10Å | |
| C57 | H57 | sing | 1.08Å | 1.10Å | |
| N2 | O7 | sing | 1.22Å | 1.18Å | |
| N2 | O8 | doub | 1.22Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.0° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.4° |
| C1 | C2 | H2 | 119.9° | 119.8° |
| C6 | C1 | H1 | 121.5° | 119.9° |
| C1 | C6 | C5 | 120.4° | 119.7° |
| C1 | C6 | C10 | 115.6° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.8° |
| C2 | C3 | C4 | 122.3° | 120.3° |
| C2 | C3 | O3 | 121.1° | 119.9° |
| C4 | C3 | O3 | 116.6° | 119.8° |
| C3 | C4 | C5 | 118.0° | 119.9° |
| C3 | C4 | H4 | 120.9° | 120.1° |
| C3 | O3 | C31 | 113.7° | 106.8° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.7° |
| C4 | C5 | C20 | 115.8° | 120.2° |
| C6 | C5 | C20 | 124.0° | 120.2° |
| C5 | C6 | C10 | 123.5° | 120.2° |
| C5 | C20 | O5 | 119.4° | 120.0° |
| C5 | C20 | O4 | 117.7° | 120.0° |
| C6 | C10 | O1 | 122.6° | 120.0° |
| C6 | C10 | O2 | 116.7° | 120.0° |
| O1 | C10 | O2 | 120.6° | 120.0° |
| C10 | O1 | HO1 | 122.5° | 51.4° |
| O5 | C20 | O4 | 122.8° | 120.0° |
| C20 | O5 | HO5 | 119.4° | 120.0° |
| O3 | C31 | C34 | 116.4° | 120.1° |
| O3 | C31 | C38 | 124.2° | 120.0° |
| C34 | C31 | C38 | 119.4° | 119.8° |
| C31 | C34 | C35 | 120.4° | 119.8° |
| C31 | C34 | N1 | 115.3° | 120.1° |
| C31 | C38 | C37 | 120.4° | 120.0° |
| C31 | C38 | H38 | 118.6° | 120.0° |
| C35 | C34 | N1 | 124.3° | 120.1° |
| C34 | C35 | C36 | 119.3° | 120.0° |
| C34 | C35 | H35 | 121.1° | 120.0° |
| C34 | N1 | C44 | 120.0° | 120.0° |
| C34 | N1 | HN1 | 121.6° | 120.0° |
| C36 | C35 | H35 | 119.6° | 120.0° |
| C35 | C36 | C37 | 120.4° | 120.2° |
| C35 | C36 | H36 | 119.8° | 119.9° |
| C37 | C36 | H36 | 119.8° | 119.9° |
| C36 | C37 | C38 | 119.5° | 120.2° |
| C36 | C37 | H37 | 119.5° | 119.9° |
| C38 | C37 | H37 | 121.1° | 119.9° |
| C37 | C38 | H38 | 121.0° | 120.0° |
| C44 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C44 | O6 | 117.8° | 120.0° |
| N1 | C44 | C51 | 124.4° | 120.0° |
| O6 | C44 | C51 | 117.9° | 120.0° |
| C44 | C51 | C53 | 119.9° | 120.2° |
| C44 | C51 | C57 | 122.8° | 120.1° |
| C53 | C51 | C57 | 117.2° | 119.7° |
| C51 | C53 | C54 | 119.3° | 119.9° |
| C51 | C53 | H53 | 119.9° | 120.1° |
| C51 | C57 | C56 | 124.1° | 119.8° |
| C51 | C57 | H57 | 117.7° | 120.1° |
| C54 | C53 | H53 | 120.8° | 120.0° |
| C53 | C54 | C55 | 120.5° | 120.1° |
| C53 | C54 | N2 | 120.7° | 120.0° |
| C55 | C54 | N2 | 118.3° | 119.9° |
| C54 | C55 | C56 | 119.7° | 120.3° |
| C54 | C55 | H55 | 120.9° | 119.8° |
| C54 | N2 | O7 | 120.8° | 120.0° |
| C54 | N2 | O8 | 121.2° | 120.0° |
| C56 | C55 | H55 | 119.4° | 119.9° |
| C55 | C56 | C57 | 119.1° | 120.2° |
| C55 | C56 | H56 | 120.1° | 119.9° |
| C57 | C56 | H56 | 120.8° | 120.0° |
| C56 | C57 | H57 | 118.2° | 120.1° |
| O7 | N2 | O8 | 117.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 6.2° | 0.0° |
| C1 | C2 | C3 | O3 | 174.3° | 180.0° |
| C2 | C1 | C6 | C5 | 10.2° | 0.3° |
| C2 | C1 | C6 | C10 | 161.9° | 180.0° |
| C6 | C1 | C2 | C3 | 3.1° | 0.0° |
| C6 | C1 | C2 | H2 | 176.8° | 180.0° |
| C1 | C6 | C5 | C4 | 8.4° | 0.6° |
| C1 | C6 | C5 | C10 | 171.5° | 179.7° |
| C1 | C6 | C5 | C20 | 174.1° | 180.0° |
| C1 | C6 | C10 | O1 | 60.4° | 124.9° |
| C1 | C6 | C10 | O2 | 115.8° | 55.2° |
| H1 | C1 | C2 | C3 | 176.8° | 179.9° |
| H1 | C1 | C2 | H2 | 3.2° | 0.0° |
| H1 | C1 | C6 | C5 | 169.7° | 179.8° |
| H1 | C1 | C6 | C10 | 18.1° | 0.1° |
| C2 | C3 | C4 | O3 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 8.1° | 0.2° |
| C2 | C3 | C4 | H4 | 171.9° | 180.0° |
| C2 | C3 | O3 | C31 | 53.7° | 104.1° |
| H2 | C2 | C3 | C4 | 173.8° | 180.0° |
| H2 | C2 | C3 | O3 | 5.7° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.5° |
| C3 | C4 | C5 | C20 | 176.9° | 180.0° |
| C4 | C3 | O3 | C31 | 125.8° | 76.0° |
| O3 | C3 | C4 | C5 | 172.4° | 179.7° |
| O3 | C3 | C4 | H4 | 7.6° | 0.0° |
| C3 | O3 | C31 | C34 | 161.6° | 174.3° |
| C3 | O3 | C31 | C38 | 19.3° | 6.0° |
| C4 | C5 | C6 | C20 | 177.4° | 179.5° |
| C4 | C5 | C6 | C10 | 163.1° | 179.8° |
| C4 | C5 | C20 | O5 | 104.0° | 5.9° |
| C4 | C5 | C20 | O4 | 72.7° | 174.1° |
| H4 | C4 | C5 | C6 | 179.2° | 179.7° |
| H4 | C4 | C5 | C20 | 3.1° | 0.3° |
| C5 | C6 | C10 | O1 | 127.7° | 54.8° |
| C5 | C6 | C10 | O2 | 56.1° | 125.2° |
| C6 | C5 | C20 | O5 | 78.4° | 174.7° |
| C6 | C5 | C20 | O4 | 104.8° | 5.4° |
| C20 | C5 | C6 | C10 | 14.3° | 0.3° |
| C5 | C20 | O5 | O4 | 176.5° | 179.9° |
| C5 | C20 | O5 | HO5 | 180.0° | 180.0° |
| C6 | C10 | O1 | O2 | 176.0° | 180.0° |
| C6 | C10 | O1 | HO1 | 180.0° | 4.7° |
| O2 | C10 | O1 | HO1 | 4.0° | 175.2° |
| O4 | C20 | O5 | HO5 | 3.5° | 0.1° |
| O3 | C31 | C34 | C38 | 179.1° | 179.7° |
| O3 | C31 | C34 | C35 | 178.9° | 179.7° |
| O3 | C31 | C34 | N1 | 2.5° | 0.3° |
| O3 | C31 | C38 | C37 | 173.6° | 180.0° |
| O3 | C31 | C38 | H38 | 6.4° | 0.0° |
| C31 | C34 | C35 | N1 | 178.5° | 179.4° |
| C31 | C34 | C35 | C36 | 6.1° | 0.6° |
| C31 | C34 | C35 | H35 | 173.9° | 179.7° |
| C34 | C31 | C38 | C37 | 7.4° | 0.3° |
| C34 | C31 | C38 | H38 | 172.6° | 179.7° |
| C31 | C34 | N1 | C44 | 99.5° | 155.9° |
| C31 | C34 | N1 | HN1 | 80.5° | 24.1° |
| C38 | C31 | C34 | C35 | 0.2° | 0.6° |
| C38 | C31 | C34 | N1 | 178.4° | 180.0° |
| C31 | C38 | C37 | C36 | 9.1° | 0.0° |
| C31 | C38 | C37 | H38 | 180.0° | 180.0° |
| C31 | C38 | C37 | H37 | 170.9° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.7° |
| C34 | C35 | C36 | C37 | 4.4° | 0.3° |
| C34 | C35 | C36 | H36 | 175.6° | 179.7° |
| C35 | C34 | N1 | C44 | 79.1° | 24.6° |
| C35 | C34 | N1 | HN1 | 100.9° | 155.4° |
| N1 | C34 | C35 | C36 | 172.4° | 180.0° |
| N1 | C34 | C35 | H35 | 7.6° | 0.3° |
| C34 | N1 | C44 | HN1 | 180.0° | 180.0° |
| C34 | N1 | C44 | O6 | 23.0° | 6.1° |
| C34 | N1 | C44 | C51 | 157.5° | 173.9° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 3.1° | 0.0° |
| C35 | C36 | C37 | H37 | 176.9° | 180.0° |
| H35 | C35 | C36 | C37 | 175.6° | 180.0° |
| H35 | C35 | C36 | H36 | 4.4° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | H38 | 170.9° | 180.0° |
| H36 | C36 | C37 | C38 | 176.9° | 180.0° |
| H36 | C36 | C37 | H37 | 3.1° | 0.0° |
| H37 | C37 | C38 | H38 | 9.1° | 0.0° |
| N1 | C44 | O6 | C51 | 179.5° | 180.0° |
| N1 | C44 | C51 | C53 | 170.9° | 179.7° |
| N1 | C44 | C51 | C57 | 13.1° | 0.0° |
| HN1 | N1 | C44 | O6 | 157.0° | 173.9° |
| HN1 | N1 | C44 | C51 | 22.5° | 6.1° |
| O6 | C44 | C51 | C53 | 9.6° | 0.3° |
| O6 | C44 | C51 | C57 | 166.4° | 180.0° |
| C44 | C51 | C53 | C57 | 176.2° | 179.7° |
| C44 | C51 | C53 | C54 | 175.9° | 179.7° |
| C44 | C51 | C53 | H53 | 4.1° | 0.2° |
| C44 | C51 | C57 | C56 | 175.7° | 180.0° |
| C44 | C51 | C57 | H57 | 4.3° | 0.1° |
| C51 | C53 | C54 | H53 | 180.0° | 179.5° |
| C51 | C53 | C54 | C55 | 1.8° | 0.6° |
| C51 | C53 | C54 | N2 | 170.2° | 179.7° |
| C53 | C51 | C57 | C56 | 0.4° | 0.3° |
| C53 | C51 | C57 | H57 | 179.6° | 179.8° |
| C57 | C51 | C53 | C54 | 0.3° | 0.6° |
| C57 | C51 | C53 | H53 | 179.7° | 180.0° |
| C51 | C57 | C56 | C55 | 1.5° | 0.0° |
| C51 | C57 | C56 | H57 | 180.0° | 179.9° |
| C51 | C57 | C56 | H56 | 178.5° | 180.0° |
| C53 | C54 | C55 | N2 | 172.2° | 179.7° |
| C53 | C54 | C55 | C56 | 3.8° | 0.3° |
| C53 | C54 | C55 | H55 | 176.2° | 179.7° |
| C53 | C54 | N2 | O7 | 11.6° | 179.7° |
| C53 | C54 | N2 | O8 | 177.2° | 0.3° |
| H53 | C53 | C54 | C55 | 178.2° | 179.9° |
| H53 | C53 | C54 | N2 | 9.8° | 0.2° |
| C54 | C55 | C56 | H55 | 180.0° | 180.0° |
| C54 | C55 | C56 | C57 | 3.6° | 0.0° |
| C54 | C55 | C56 | H56 | 176.4° | 180.0° |
| C55 | C54 | N2 | O7 | 160.6° | 0.0° |
| C55 | C54 | N2 | O8 | 10.6° | 180.0° |
| N2 | C54 | C55 | C56 | 168.4° | 180.0° |
| N2 | C54 | C55 | H55 | 11.6° | 0.0° |
| C54 | N2 | O7 | O8 | 171.5° | 180.0° |
| C55 | C56 | C57 | H56 | 180.0° | 179.9° |
| C55 | C56 | C57 | H57 | 178.4° | 180.0° |
| H55 | C55 | C56 | C57 | 176.3° | 180.0° |
| H55 | C55 | C56 | H56 | 3.6° | 0.1° |
| H56 | C56 | C57 | H57 | 1.5° | 0.1° |
