QVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| O23 | C02 | doub | 1.22Å | 1.26Å | |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | N11 | sing | 1.32Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.46Å | 1.52Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| N11 | C12 | doub | 1.29Å | 1.33Å | Aromatic |
| C03 | S22 | sing | 1.76Å | 1.71Å | Aromatic |
| C12 | S22 | sing | 1.71Å | 1.69Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C09 | C08 | C07 | 120.1° | 120.3° |
| C09 | C08 | H081 | 120.0° | 119.9° |
| C08 | C09 | H091 | 120.1° | 119.9° |
| C09 | C10 | C05 | 120.3° | 119.9° |
| C09 | C10 | H101 | 119.8° | 120.1° |
| C10 | C09 | H091 | 120.1° | 119.9° |
| C08 | C07 | C06 | 120.1° | 120.1° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C10 | C05 | C06 | 119.9° | 119.7° |
| C10 | C05 | C04 | 117.9° | 120.1° |
| C05 | C10 | H101 | 119.9° | 120.1° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C07 | C06 | H061 | 120.1° | 120.1° |
| C06 | C07 | H071 | 119.9° | 119.9° |
| O23 | C02 | C03 | 120.1° | 120.0° |
| O23 | C02 | O01 | 120.2° | 120.0° |
| C06 | C05 | C04 | 122.1° | 120.2° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | C04 | N11 | 118.5° | 123.3° |
| C05 | C04 | C03 | 126.7° | 123.2° |
| N11 | C04 | C03 | 114.8° | 113.5° |
| C04 | N11 | C12 | 115.9° | 117.5° |
| C04 | C03 | C02 | 130.0° | 126.2° |
| C04 | C03 | S22 | 104.0° | 107.6° |
| C03 | C02 | O01 | 119.7° | 120.0° |
| C02 | C03 | S22 | 126.0° | 126.2° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| N11 | C12 | S22 | 107.7° | 110.9° |
| N11 | C12 | C13 | 125.4° | 124.5° |
| C03 | S22 | C12 | 97.6° | 90.6° |
| S22 | C12 | C13 | 126.9° | 124.6° |
| C12 | C13 | C14 | 105.6° | 109.5° |
| C12 | C13 | H131 | 110.4° | 109.5° |
| C12 | C13 | H132 | 110.4° | 109.5° |
| C13 | C14 | C15 | 115.0° | 109.5° |
| C14 | C13 | H131 | 110.4° | 109.4° |
| C14 | C13 | H132 | 110.4° | 109.5° |
| C13 | C14 | H142 | 108.1° | 109.4° |
| C13 | C14 | H141 | 108.1° | 109.5° |
| C14 | C15 | C16 | 110.6° | 109.5° |
| C14 | C15 | H151 | 109.2° | 109.5° |
| C14 | C15 | H152 | 109.2° | 109.5° |
| C15 | C14 | H142 | 108.1° | 109.5° |
| C15 | C14 | H141 | 108.1° | 109.5° |
| C15 | C16 | C21 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H151 | 109.2° | 109.4° |
| C16 | C15 | H152 | 109.2° | 109.5° |
| C21 | C16 | C17 | 119.8° | 120.0° |
| C16 | C21 | C20 | 120.4° | 120.0° |
| C16 | C21 | H211 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 119.8° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C20 | C19 | H191 | 120.0° | 120.0° |
| C19 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H091 | 180.0° | 179.4° |
| C09 | C08 | C07 | H081 | 180.0° | 179.8° |
| C08 | C09 | C10 | C05 | 0.5° | 0.6° |
| C09 | C08 | C07 | C06 | 0.2° | 0.3° |
| C08 | C09 | C10 | H101 | 179.5° | 179.8° |
| C09 | C08 | C07 | H071 | 179.8° | 179.8° |
| C10 | C09 | C08 | C07 | 0.2° | 0.5° |
| C09 | C10 | C05 | H101 | 180.0° | 179.7° |
| C09 | C10 | C05 | C06 | 1.1° | 0.3° |
| C09 | C10 | C05 | C04 | 179.2° | 179.7° |
| C10 | C09 | C08 | H081 | 179.8° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.5° | 0.0° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C10 | C05 | C06 | C07 | 1.1° | 0.0° |
| C10 | C05 | C06 | C04 | 178.0° | 180.0° |
| C10 | C05 | C04 | N11 | 18.0° | 46.2° |
| C10 | C05 | C04 | C03 | 162.4° | 133.8° |
| C10 | C05 | C06 | H061 | 178.9° | 180.0° |
| C05 | C10 | C09 | H091 | 179.5° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.1° | 180.0° |
| C06 | C07 | C08 | H081 | 179.8° | 179.9° |
| O23 | C02 | C03 | C04 | 48.8° | 6.8° |
| O23 | C02 | C03 | O01 | 179.9° | 180.0° |
| O23 | C02 | C03 | S22 | 131.6° | 173.5° |
| O23 | C02 | O01 | H1 | 0.0° | 0.0° |
| C06 | C05 | C04 | N11 | 160.0° | 133.8° |
| C06 | C05 | C04 | C03 | 19.6° | 46.2° |
| C06 | C05 | C10 | H101 | 178.8° | 180.0° |
| C05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C05 | C04 | N11 | C03 | 179.7° | 179.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | N11 | C12 | 179.9° | 179.9° |
| C05 | C04 | C03 | S22 | 179.4° | 179.7° |
| C04 | C05 | C10 | H101 | 0.8° | 0.0° |
| C04 | C05 | C06 | H061 | 0.9° | 0.1° |
| N11 | C04 | C03 | C02 | 180.0° | 180.0° |
| N11 | C04 | C03 | S22 | 0.3° | 0.2° |
| C04 | N11 | C12 | S22 | 0.5° | 0.2° |
| C04 | N11 | C12 | C13 | 178.4° | 180.0° |
| C04 | C03 | C02 | S22 | 179.7° | 179.7° |
| C04 | C03 | C02 | O01 | 131.4° | 173.2° |
| C03 | C04 | N11 | C12 | 0.2° | 0.0° |
| C04 | C03 | S22 | C12 | 0.5° | 0.3° |
| C02 | C03 | S22 | C12 | 179.8° | 180.0° |
| C03 | C02 | O01 | H1 | 179.8° | 179.9° |
| O01 | C02 | C03 | S22 | 48.3° | 6.4° |
| N11 | C12 | S22 | C03 | 0.6° | 0.3° |
| N11 | C12 | S22 | C13 | 177.8° | 179.8° |
| N11 | C12 | C13 | C14 | 123.0° | 90.0° |
| N11 | C12 | C13 | H131 | 3.6° | 150.0° |
| N11 | C12 | C13 | H132 | 117.6° | 30.0° |
| C03 | S22 | C12 | C13 | 178.4° | 179.9° |
| S22 | C12 | C13 | C14 | 54.4° | 89.7° |
| S22 | C12 | C13 | H131 | 173.8° | 30.3° |
| S22 | C12 | C13 | H132 | 65.0° | 150.2° |
| C12 | C13 | C14 | H131 | 119.4° | 120.0° |
| C12 | C13 | C14 | H132 | 119.4° | 120.1° |
| C12 | C13 | C14 | C15 | 138.9° | 180.0° |
| C12 | C13 | H131 | H132 | 121.7° | 120.0° |
| C12 | C13 | C14 | H142 | 100.3° | 60.0° |
| C12 | C13 | C14 | H141 | 18.1° | 59.9° |
| C13 | C14 | C15 | H142 | 120.8° | 120.0° |
| C13 | C14 | C15 | H141 | 120.8° | 120.0° |
| C13 | C14 | C15 | C16 | 166.1° | 180.0° |
| C14 | C13 | H131 | H132 | 121.8° | 120.0° |
| C13 | C14 | C15 | H151 | 45.9° | 60.1° |
| C13 | C14 | C15 | H152 | 73.7° | 60.0° |
| C13 | C14 | H142 | H141 | 117.5° | 120.0° |
| C14 | C15 | C16 | H151 | 120.2° | 119.9° |
| C14 | C15 | C16 | H152 | 120.2° | 120.0° |
| C14 | C15 | C16 | C21 | 48.1° | 90.0° |
| C14 | C15 | C16 | C17 | 131.7° | 90.0° |
| C15 | C14 | C13 | H131 | 19.5° | 60.0° |
| C15 | C14 | C13 | H132 | 101.7° | 59.9° |
| C14 | C15 | H151 | H152 | 119.5° | 120.0° |
| C15 | C14 | H142 | H141 | 117.5° | 120.0° |
| C15 | C16 | C21 | C17 | 179.8° | 180.0° |
| C15 | C16 | C21 | C20 | 179.8° | 179.4° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C15 | H151 | H152 | 119.5° | 120.0° |
| C15 | C16 | C17 | H171 | 0.1° | 0.2° |
| C15 | C16 | C21 | H211 | 0.3° | 0.3° |
| C16 | C15 | C14 | H142 | 73.1° | 60.0° |
| C16 | C15 | C14 | H141 | 45.3° | 60.0° |
| C16 | C21 | C20 | H211 | 180.0° | 179.1° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.8° |
| C21 | C16 | C15 | H151 | 72.1° | 30.0° |
| C21 | C16 | C15 | H152 | 168.3° | 150.0° |
| C21 | C16 | C17 | H171 | 179.9° | 179.8° |
| C16 | C21 | C20 | H201 | 179.9° | 179.8° |
| C17 | C16 | C21 | C20 | 0.0° | 0.6° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C17 | C16 | C15 | H151 | 108.2° | 150.0° |
| C17 | C16 | C15 | H152 | 11.5° | 30.0° |
| C17 | C16 | C21 | H211 | 180.0° | 179.7° |
| C16 | C17 | C18 | H181 | 179.9° | 179.7° |
| C21 | C20 | C19 | H201 | 180.0° | 179.4° |
| C21 | C20 | C19 | C18 | 0.2° | 0.6° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 179.9° | 179.5° |
| C20 | C19 | C18 | H191 | 180.0° | 179.5° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| H101 | C10 | C09 | H091 | 0.5° | 0.3° |
| H131 | C13 | C14 | H142 | 140.3° | 180.0° |
| H131 | C13 | C14 | H141 | 101.3° | 60.0° |
| H132 | C13 | C14 | H142 | 19.1° | 60.1° |
| H132 | C13 | C14 | H141 | 137.5° | 180.0° |
| H151 | C15 | C14 | H142 | 166.8° | 180.0° |
| H151 | C15 | C14 | H141 | 74.8° | 60.0° |
| H152 | C15 | C14 | H142 | 47.1° | 60.0° |
| H152 | C15 | C14 | H141 | 165.5° | 180.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.6° |
| H201 | C20 | C19 | H191 | 0.2° | 0.6° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.2° |
| H181 | C18 | C19 | H191 | 0.1° | 0.6° |
