772
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N10 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.41Å | Aromatic |
| C5 | O11 | sing | 1.36Å | 1.38Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N10 | sing | 1.32Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.43Å | 1.44Å | |
| O11 | P12 | sing | 1.61Å | 1.56Å | |
| P12 | O13 | doub | 1.48Å | 1.50Å | |
| P12 | O14 | sing | 1.61Å | 1.51Å | |
| P12 | O17 | sing | 1.61Å | 1.50Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C15 | N16 | trip | 1.14Å | 1.06Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.7° | 121.0° |
| C2 | C1 | H1 | 118.3° | 119.5° |
| C1 | C2 | C3 | 119.8° | 119.8° |
| C1 | C2 | H2 | 120.3° | 120.1° |
| C6 | C1 | H1 | 119.0° | 119.5° |
| C1 | C6 | C5 | 119.0° | 121.0° |
| C1 | C6 | H6 | 120.7° | 119.5° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | C4 | 118.2° | 119.6° |
| C2 | C3 | C7 | 121.1° | 121.2° |
| C4 | C3 | C7 | 120.6° | 119.2° |
| C3 | C4 | C5 | 120.5° | 119.0° |
| C3 | C4 | N10 | 120.2° | 120.0° |
| C3 | C7 | C8 | 117.2° | 118.2° |
| C3 | C7 | H7 | 121.4° | 120.8° |
| C5 | C4 | N10 | 119.2° | 121.0° |
| C4 | C5 | C6 | 119.6° | 119.6° |
| C4 | C5 | O11 | 117.4° | 120.2° |
| C4 | N10 | C9 | 118.3° | 121.3° |
| C6 | C5 | O11 | 122.6° | 120.2° |
| C5 | C6 | H6 | 120.3° | 119.5° |
| C5 | O11 | P12 | 118.1° | 106.9° |
| C8 | C7 | H7 | 121.4° | 120.9° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C7 | C8 | H8 | 118.7° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C9 | N10 | 122.2° | 121.4° |
| C8 | C9 | C15 | 116.2° | 119.3° |
| N10 | C9 | C15 | 121.6° | 119.3° |
| C9 | C15 | N16 | 178.5° | 179.9° |
| O11 | P12 | O13 | 103.0° | 109.4° |
| O11 | P12 | O14 | 106.5° | 109.5° |
| O11 | P12 | O17 | 113.1° | 109.5° |
| O13 | P12 | O14 | 113.8° | 109.5° |
| O13 | P12 | O17 | 111.1° | 109.5° |
| O14 | P12 | O17 | 109.2° | 109.4° |
| P12 | O14 | H14 | 106.5° | 106.9° |
| P12 | O17 | H17 | 113.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.0° | 0.2° |
| C1 | C2 | C3 | C7 | 179.5° | 179.9° |
| C2 | C1 | C6 | C5 | 1.7° | 0.1° |
| C2 | C1 | C6 | H6 | 178.3° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O11 | 172.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.4° | 179.9° |
| H1 | C1 | C2 | H2 | 0.6° | 0.1° |
| H1 | C1 | C6 | C5 | 178.3° | 179.9° |
| H1 | C1 | C6 | H6 | 1.7° | 0.0° |
| C2 | C3 | C4 | C7 | 177.5° | 179.6° |
| C2 | C3 | C4 | C5 | 3.5° | 0.6° |
| C2 | C3 | C4 | N10 | 175.1° | 179.7° |
| C2 | C3 | C7 | C8 | 174.4° | 180.0° |
| C2 | C3 | C7 | H7 | 5.6° | 0.1° |
| H2 | C2 | C3 | C4 | 178.0° | 179.7° |
| H2 | C2 | C3 | C7 | 0.5° | 0.0° |
| C3 | C4 | C5 | N10 | 178.7° | 179.1° |
| C3 | C4 | C5 | C6 | 2.5° | 0.6° |
| C3 | C4 | C5 | O11 | 170.3° | 179.7° |
| C4 | C3 | C7 | C8 | 3.0° | 0.4° |
| C4 | C3 | C7 | H7 | 177.0° | 179.7° |
| C3 | C4 | N10 | C9 | 0.5° | 0.7° |
| C7 | C3 | C4 | C5 | 179.0° | 179.8° |
| C7 | C3 | C4 | N10 | 2.4° | 0.7° |
| C3 | C7 | C8 | H7 | 180.0° | 179.9° |
| C3 | C7 | C8 | C9 | 0.9° | 0.1° |
| C3 | C7 | C8 | H8 | 179.1° | 179.9° |
| C4 | C5 | C6 | O11 | 172.3° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | N10 | C9 | 178.2° | 179.7° |
| C4 | C5 | O11 | P12 | 107.4° | 103.6° |
| N10 | C4 | C5 | C6 | 176.2° | 179.7° |
| N10 | C4 | C5 | O11 | 11.1° | 0.6° |
| C4 | N10 | C9 | C8 | 2.7° | 0.4° |
| C4 | N10 | C9 | C15 | 179.5° | 179.7° |
| C6 | C5 | O11 | P12 | 65.0° | 76.1° |
| O11 | C5 | C6 | H6 | 7.6° | 0.1° |
| C5 | O11 | P12 | O13 | 139.8° | 54.3° |
| C5 | O11 | P12 | O14 | 100.2° | 174.4° |
| C5 | O11 | P12 | O17 | 19.8° | 65.6° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 2.0° | 0.1° |
| C7 | C8 | C9 | C15 | 179.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.1° | 180.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| C8 | C9 | N10 | C15 | 176.8° | 180.0° |
| C8 | C9 | C15 | N16 | 3.6° | 143.1° |
| H8 | C8 | C9 | N10 | 178.0° | 180.0° |
| H8 | C8 | C9 | C15 | 1.0° | 0.0° |
| N10 | C9 | C15 | N16 | 173.4° | 36.9° |
| O11 | P12 | O13 | O14 | 114.8° | 120.0° |
| O11 | P12 | O13 | O17 | 121.4° | 120.0° |
| O11 | P12 | O14 | O17 | 122.5° | 120.0° |
| O11 | P12 | O14 | H14 | 180.0° | 180.0° |
| O11 | P12 | O17 | H17 | 180.0° | 60.1° |
| O13 | P12 | O14 | O17 | 124.8° | 120.0° |
| O13 | P12 | O14 | H14 | 67.2° | 60.0° |
| O13 | P12 | O17 | H17 | 64.7° | 180.0° |
| O14 | P12 | O17 | H17 | 61.6° | 60.0° |
| O17 | P12 | O14 | H14 | 57.5° | 60.0° |
