OWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N23 | sing | 1.46Å | 1.46Å | |
| N22 | N23 | sing | 1.40Å | 1.35Å | Aromatic |
| N22 | C20 | doub | 1.31Å | 1.34Å | Aromatic |
| N23 | C02 | sing | 1.35Å | 1.32Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | sing | 1.49Å | 1.55Å | |
| F19 | C18 | sing | 1.35Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| N11 | C12 | sing | 1.36Å | 1.34Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.34Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.53Å | |
| C10 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C09 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | N22 | 124.2° | 125.9° |
| C24 | N23 | C02 | 127.4° | 125.9° |
| N23 | C24 | H241 | 109.5° | 109.5° |
| N23 | C24 | H242 | 109.5° | 109.5° |
| N23 | C24 | H243 | 109.5° | 109.5° |
| N23 | N22 | C20 | 109.6° | 108.5° |
| N22 | N23 | C02 | 108.4° | 108.2° |
| N22 | C20 | C21 | 125.0° | 125.9° |
| N22 | C20 | C03 | 106.5° | 108.1° |
| N23 | C02 | C03 | 108.7° | 107.6° |
| N23 | C02 | C01 | 125.4° | 126.2° |
| C21 | C20 | C03 | 128.5° | 125.9° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.4° |
| C20 | C03 | C02 | 106.8° | 107.5° |
| C20 | C03 | C04 | 127.0° | 126.2° |
| C03 | C02 | C01 | 125.9° | 126.2° |
| C02 | C03 | C04 | 126.2° | 126.2° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C03 | C04 | C05 | 123.1° | 120.1° |
| C03 | C04 | C18 | 119.4° | 120.1° |
| F19 | C18 | C04 | 113.1° | 120.2° |
| F19 | C18 | C08 | 124.1° | 120.2° |
| C05 | C04 | C18 | 117.5° | 119.9° |
| C04 | C05 | C06 | 120.2° | 120.2° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C04 | C18 | C08 | 122.7° | 119.7° |
| C05 | C06 | C07 | 122.2° | 120.3° |
| C06 | C05 | H051 | 119.9° | 119.9° |
| C05 | C06 | H061 | 118.9° | 119.9° |
| C18 | C08 | C07 | 118.2° | 119.8° |
| C18 | C08 | C09 | 118.2° | 120.1° |
| C12 | N11 | C10 | 108.4° | 107.3° |
| N11 | C12 | N13 | 108.3° | 110.0° |
| N11 | C12 | H121 | 125.9° | 125.0° |
| C12 | N11 | H111 | 125.8° | 126.4° |
| N11 | C10 | C09 | 133.6° | 134.4° |
| N11 | C10 | C14 | 107.8° | 106.2° |
| C10 | N11 | H111 | 125.8° | 126.4° |
| C12 | N13 | C14 | 108.7° | 109.7° |
| N13 | C12 | H121 | 125.9° | 125.0° |
| C06 | C07 | C08 | 118.9° | 120.1° |
| C07 | C06 | H061 | 118.9° | 119.8° |
| C06 | C07 | H071 | 120.5° | 119.9° |
| C07 | C08 | C09 | 123.2° | 120.1° |
| C08 | C07 | H071 | 120.6° | 119.9° |
| C08 | C09 | C10 | 121.5° | 121.0° |
| C08 | C09 | C17 | 120.8° | 121.0° |
| C09 | C10 | C14 | 118.6° | 119.3° |
| C10 | C09 | C17 | 117.8° | 118.0° |
| C10 | C14 | N13 | 106.8° | 106.7° |
| C10 | C14 | N15 | 121.5° | 120.0° |
| N13 | C14 | N15 | 131.7° | 133.3° |
| C09 | C17 | C16 | 120.2° | 119.3° |
| C09 | C17 | H171 | 119.9° | 120.3° |
| C14 | N15 | C16 | 120.8° | 121.8° |
| C17 | C16 | N15 | 121.0° | 121.6° |
| C16 | C17 | H171 | 119.9° | 120.4° |
| C17 | C16 | H161 | 119.5° | 119.2° |
| N15 | C16 | H161 | 119.5° | 119.2° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | N23 | N22 | C02 | 179.0° | 179.9° |
| C24 | N23 | N22 | C20 | 179.5° | 180.0° |
| C24 | N23 | C02 | C03 | 179.8° | 179.9° |
| C24 | N23 | C02 | C01 | 0.6° | 0.0° |
| N23 | C24 | H241 | H242 | 120.0° | 120.1° |
| N23 | C24 | H241 | H243 | 120.0° | 120.0° |
| N23 | C24 | H242 | H243 | 120.0° | 120.0° |
| N23 | N22 | C20 | C21 | 179.7° | 180.0° |
| N23 | N22 | C20 | C03 | 0.1° | 0.2° |
| N22 | N23 | C02 | C03 | 0.8° | 0.1° |
| N22 | N23 | C02 | C01 | 179.6° | 179.9° |
| N22 | N23 | C24 | H241 | 0.0° | 89.9° |
| N22 | N23 | C24 | H242 | 120.0° | 150.1° |
| N22 | N23 | C24 | H243 | 120.0° | 30.1° |
| C20 | N22 | N23 | C02 | 0.4° | 0.1° |
| N22 | C20 | C21 | C03 | 179.5° | 179.7° |
| N22 | C20 | C03 | C02 | 0.6° | 0.3° |
| N22 | C20 | C03 | C04 | 178.5° | 179.8° |
| N22 | C20 | C21 | H211 | 0.0° | 90.3° |
| N22 | C20 | C21 | H213 | 120.0° | 29.8° |
| N22 | C20 | C21 | H212 | 120.0° | 149.7° |
| N23 | C02 | C03 | C20 | 0.9° | 0.2° |
| N23 | C02 | C03 | C01 | 179.6° | 179.8° |
| N23 | C02 | C03 | C04 | 178.8° | 179.8° |
| C02 | N23 | C24 | H241 | 178.9° | 90.2° |
| C02 | N23 | C24 | H242 | 58.8° | 29.9° |
| C02 | N23 | C24 | H243 | 61.2° | 149.9° |
| N23 | C02 | C01 | H013 | 90.3° | 89.8° |
| N23 | C02 | C01 | H011 | 149.7° | 30.2° |
| N23 | C02 | C01 | H012 | 29.8° | 150.2° |
| C21 | C20 | C03 | C02 | 179.8° | 179.9° |
| C21 | C20 | C03 | C04 | 1.9° | 0.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H213 | H212 | 120.0° | 119.9° |
| C20 | C03 | C02 | C04 | 177.9° | 180.0° |
| C20 | C03 | C02 | C01 | 179.6° | 180.0° |
| C20 | C03 | C04 | C05 | 107.2° | 90.0° |
| C20 | C03 | C04 | C18 | 72.6° | 90.2° |
| C03 | C20 | C21 | H211 | 179.5° | 90.0° |
| C03 | C20 | C21 | H213 | 59.5° | 150.0° |
| C03 | C20 | C21 | H212 | 60.5° | 30.0° |
| C02 | C03 | C04 | C05 | 75.3° | 90.0° |
| C02 | C03 | C04 | C18 | 105.0° | 89.7° |
| C03 | C02 | C01 | H013 | 90.2° | 89.9° |
| C03 | C02 | C01 | H011 | 29.8° | 150.0° |
| C03 | C02 | C01 | H012 | 149.7° | 30.0° |
| C01 | C02 | C03 | C04 | 1.6° | 0.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C03 | C04 | C18 | F19 | 0.2° | 0.1° |
| C03 | C04 | C05 | C18 | 179.7° | 179.7° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C18 | C08 | 177.0° | 179.7° |
| C03 | C04 | C05 | H051 | 0.4° | 0.1° |
| F19 | C18 | C04 | C05 | 179.6° | 179.7° |
| F19 | C18 | C04 | C08 | 177.2° | 179.8° |
| F19 | C18 | C08 | C07 | 177.2° | 179.6° |
| F19 | C18 | C08 | C09 | 3.9° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C18 | C08 | 3.3° | 0.5° |
| C04 | C05 | C06 | C07 | 1.0° | 0.1° |
| C04 | C05 | C06 | H061 | 179.0° | 180.0° |
| C18 | C04 | C05 | C06 | 0.7° | 0.3° |
| C04 | C18 | C08 | C07 | 6.0° | 0.6° |
| C04 | C18 | C08 | C09 | 179.2° | 179.8° |
| C18 | C04 | C05 | H051 | 179.3° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 3.7° | 0.1° |
| C05 | C06 | C07 | H071 | 176.3° | 180.0° |
| C18 | C08 | C07 | C06 | 6.0° | 0.4° |
| C18 | C08 | C07 | C09 | 172.9° | 179.6° |
| C18 | C08 | C09 | C10 | 43.8° | 65.3° |
| C18 | C08 | C09 | C17 | 135.9° | 114.7° |
| C18 | C08 | C07 | H071 | 174.1° | 179.7° |
| C12 | N11 | C10 | H111 | 180.0° | 179.7° |
| N11 | C12 | N13 | H121 | 180.0° | 179.9° |
| C12 | N11 | C10 | C09 | 178.9° | 180.0° |
| C12 | N11 | C10 | C14 | 0.7° | 0.3° |
| N11 | C12 | N13 | C14 | 1.1° | 0.1° |
| C10 | N11 | C12 | N13 | 1.1° | 0.3° |
| N11 | C10 | C09 | C08 | 2.2° | 0.3° |
| N11 | C10 | C09 | C14 | 179.6° | 179.6° |
| N11 | C10 | C14 | N13 | 0.0° | 0.3° |
| N11 | C10 | C09 | C17 | 178.0° | 179.7° |
| N11 | C10 | C14 | N15 | 179.5° | 179.8° |
| C10 | N11 | C12 | H121 | 178.8° | 179.9° |
| C12 | N13 | C14 | C10 | 0.7° | 0.2° |
| C12 | N13 | C14 | N15 | 179.9° | 179.9° |
| N13 | C12 | N11 | H111 | 178.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 178.9° | 180.0° |
| C07 | C06 | C05 | H051 | 179.1° | 180.0° |
| C07 | C08 | C09 | C10 | 143.3° | 115.1° |
| C07 | C08 | C09 | C17 | 37.0° | 64.9° |
| C08 | C07 | C06 | H061 | 176.3° | 180.0° |
| C08 | C09 | C10 | C17 | 179.7° | 180.0° |
| C08 | C09 | C10 | C14 | 177.3° | 180.0° |
| C08 | C09 | C17 | C16 | 176.5° | 180.0° |
| C08 | C09 | C17 | H171 | 3.5° | 0.0° |
| C09 | C08 | C07 | H071 | 1.1° | 0.1° |
| C09 | C10 | C14 | N13 | 179.6° | 180.0° |
| C09 | C10 | C14 | N15 | 0.9° | 0.0° |
| C10 | C09 | C17 | C16 | 3.2° | 0.0° |
| C10 | C09 | C17 | H171 | 176.8° | 180.0° |
| C09 | C10 | N11 | H111 | 1.1° | 0.3° |
| C10 | C14 | N13 | N15 | 179.4° | 179.9° |
| C14 | C10 | C09 | C17 | 2.4° | 0.0° |
| C10 | C14 | N15 | C16 | 0.1° | 0.1° |
| C14 | C10 | N11 | H111 | 179.3° | 179.9° |
| N13 | C14 | N15 | C16 | 179.5° | 180.0° |
| C14 | N13 | C12 | H121 | 178.9° | 179.9° |
| C09 | C17 | C16 | H171 | 180.0° | 180.0° |
| C09 | C17 | C16 | N15 | 2.6° | 0.1° |
| C09 | C17 | C16 | H161 | 177.4° | 179.9° |
| C14 | N15 | C16 | C17 | 0.9° | 0.1° |
| C14 | N15 | C16 | H161 | 179.1° | 180.0° |
| C17 | C16 | N15 | H161 | 180.0° | 179.9° |
| N15 | C16 | C17 | H171 | 177.4° | 180.0° |
| H171 | C17 | C16 | H161 | 2.6° | 0.1° |
| H211 | C21 | H213 | H212 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 119.9° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 1.0° | 0.1° |
| H061 | C06 | C07 | H071 | 3.7° | 0.1° |
| H121 | C12 | N11 | H111 | 1.2° | 0.2° |
