IS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C18 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N11 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | O13 | doub | 1.21Å | 1.19Å | |
| C12 | P14 | sing | 1.81Å | 1.76Å | |
| P14 | O15 | sing | 1.61Å | 1.72Å | |
| P14 | O16 | sing | 1.61Å | 1.48Å | |
| P14 | O17 | doub | 1.48Å | 1.43Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 120.1° |
| C2 | C1 | C18 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C6 | C1 | C18 | 119.2° | 119.9° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C1 | C18 | C19 | 110.9° | 109.5° |
| C1 | C18 | H181 | 111.7° | 109.4° |
| C1 | C18 | H182 | 111.6° | 109.5° |
| C3 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 121.0° | 120.1° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| C3 | C4 | N11 | 122.1° | 120.1° |
| C5 | C4 | N11 | 119.0° | 120.1° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | N11 | C12 | 120.9° | 120.0° |
| C4 | N11 | H11 | 121.1° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C12 | N11 | H11 | 118.1° | 120.0° |
| N11 | C12 | O13 | 118.9° | 120.0° |
| N11 | C12 | P14 | 113.7° | 120.1° |
| O13 | C12 | P14 | 116.9° | 119.9° |
| C12 | P14 | O15 | 109.0° | 109.5° |
| C12 | P14 | O16 | 107.9° | 109.5° |
| C12 | P14 | O17 | 107.3° | 109.5° |
| O15 | P14 | O16 | 112.8° | 109.5° |
| O15 | P14 | O17 | 107.7° | 109.5° |
| P14 | O15 | H15 | 108.9° | 106.8° |
| O16 | P14 | O17 | 111.9° | 109.4° |
| P14 | O16 | H16 | 107.9° | 106.8° |
| C19 | C18 | H181 | 111.7° | 109.4° |
| C19 | C18 | H182 | 111.7° | 109.5° |
| C18 | C19 | H191 | 110.9° | 109.5° |
| C18 | C19 | H192 | 111.7° | 109.5° |
| C18 | C19 | H193 | 111.7° | 109.5° |
| H181 | C18 | H182 | 98.7° | 109.5° |
| H191 | C19 | H192 | 111.7° | 109.4° |
| H191 | C19 | H193 | 111.7° | 109.5° |
| H192 | C19 | H193 | 98.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C18 | 157.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 6.6° | 0.0° |
| C1 | C2 | C3 | H3 | 173.4° | 180.0° |
| C2 | C1 | C6 | C5 | 14.5° | 0.5° |
| C2 | C1 | C6 | H6 | 165.5° | 180.0° |
| C2 | C1 | C18 | C19 | 45.9° | 90.0° |
| C2 | C1 | C18 | H181 | 79.4° | 29.9° |
| C2 | C1 | C18 | H182 | 171.1° | 150.0° |
| C6 | C1 | C2 | C3 | 15.3° | 0.3° |
| C6 | C1 | C2 | H2 | 164.7° | 179.7° |
| C1 | C6 | C5 | C4 | 4.9° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 175.1° | 179.7° |
| C6 | C1 | C18 | C19 | 157.6° | 90.3° |
| C6 | C1 | C18 | H181 | 77.1° | 149.7° |
| C6 | C1 | C18 | H182 | 32.4° | 29.7° |
| C18 | C1 | C2 | C3 | 172.3° | 179.9° |
| C18 | C1 | C2 | H2 | 7.7° | 0.0° |
| C18 | C1 | C6 | C5 | 171.5° | 179.8° |
| C18 | C1 | C6 | H6 | 8.5° | 0.3° |
| C1 | C18 | C19 | H181 | 125.3° | 119.9° |
| C1 | C18 | C19 | H182 | 125.2° | 120.0° |
| C1 | C18 | H181 | H182 | 117.5° | 120.0° |
| C1 | C18 | C19 | H191 | 180.0° | 179.9° |
| C1 | C18 | C19 | H192 | 54.7° | 59.9° |
| C1 | C18 | C19 | H193 | 54.7° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.4° | 0.1° |
| C2 | C3 | C4 | N11 | 173.9° | 180.0° |
| H2 | C2 | C3 | C4 | 173.5° | 180.0° |
| H2 | C2 | C3 | H3 | 6.6° | 0.1° |
| C3 | C4 | C5 | N11 | 177.4° | 180.0° |
| C3 | C4 | C5 | C6 | 4.3° | 0.2° |
| C3 | C4 | C5 | H5 | 175.8° | 180.0° |
| C3 | C4 | N11 | C12 | 4.7° | 37.2° |
| C3 | C4 | N11 | H11 | 175.4° | 142.7° |
| H3 | C3 | C4 | C5 | 176.6° | 180.0° |
| H3 | C3 | C4 | N11 | 6.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 175.1° | 180.0° |
| C5 | C4 | N11 | C12 | 172.7° | 142.8° |
| C5 | C4 | N11 | H11 | 7.3° | 37.3° |
| N11 | C4 | C5 | C6 | 173.1° | 179.8° |
| N11 | C4 | C5 | H5 | 6.8° | 0.0° |
| C4 | N11 | C12 | H11 | 180.0° | 179.9° |
| C4 | N11 | C12 | O13 | 22.8° | 5.9° |
| C4 | N11 | C12 | P14 | 166.6° | 174.2° |
| H5 | C5 | C6 | H6 | 4.9° | 0.2° |
| N11 | C12 | O13 | P14 | 142.6° | 179.9° |
| N11 | C12 | P14 | O15 | 141.2° | 179.9° |
| N11 | C12 | P14 | O16 | 95.9° | 60.1° |
| N11 | C12 | P14 | O17 | 24.8° | 59.9° |
| H11 | N11 | C12 | O13 | 157.2° | 174.2° |
| H11 | N11 | C12 | P14 | 13.5° | 5.7° |
| O13 | C12 | P14 | O15 | 74.3° | 0.0° |
| O13 | C12 | P14 | O16 | 48.6° | 120.1° |
| O13 | C12 | P14 | O17 | 169.4° | 120.0° |
| C12 | P14 | O15 | O16 | 119.8° | 120.0° |
| C12 | P14 | O15 | O17 | 116.1° | 120.0° |
| C12 | P14 | O16 | O17 | 117.9° | 120.0° |
| C12 | P14 | O15 | H15 | 180.0° | 180.0° |
| C12 | P14 | O16 | H16 | 180.0° | 60.0° |
| O15 | P14 | O16 | O17 | 121.7° | 120.0° |
| O15 | P14 | O16 | H16 | 59.6° | 60.1° |
| O16 | P14 | O15 | H15 | 60.2° | 60.0° |
| O17 | P14 | O15 | H15 | 63.8° | 60.0° |
| O17 | P14 | O16 | H16 | 62.1° | 180.0° |
| C19 | C18 | H181 | H182 | 117.6° | 120.0° |
| C18 | C19 | H191 | H192 | 125.2° | 120.0° |
| C18 | C19 | H191 | H193 | 125.3° | 120.0° |
| C18 | C19 | H192 | H193 | 117.5° | 120.0° |
| H181 | C18 | C19 | H191 | 54.7° | 60.0° |
| H181 | C18 | C19 | H192 | 180.0° | 60.0° |
| H181 | C18 | C19 | H193 | 70.6° | 179.9° |
| H182 | C18 | C19 | H191 | 54.8° | 60.1° |
| H182 | C18 | C19 | H192 | 70.5° | 180.0° |
| H182 | C18 | C19 | H193 | 179.9° | 60.0° |
| H191 | C19 | H192 | H193 | 117.7° | 120.0° |
