A1HZ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.53Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.32Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.53Å | Aromatic |
| C09 | I10 | sing | 2.09Å | 2.11Å | |
| C09 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C11 | sing | 1.39Å | 1.32Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.40Å | |
| O04 | C03 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N12 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| O22 | C20 | doub | 1.22Å | 1.26Å | |
| N12 | C13 | sing | 1.39Å | 1.45Å | |
| O21 | C20 | sing | 1.35Å | 1.26Å | |
| C20 | C19 | sing | 1.47Å | 1.53Å | |
| C13 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.2° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.9° |
| C07 | C06 | C05 | 120.1° | 119.9° |
| C07 | C06 | H061 | 120.0° | 120.1° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C08 | C09 | I10 | 120.0° | 120.0° |
| C08 | C09 | C11 | 120.0° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C06 | C05 | C11 | 119.8° | 119.9° |
| C06 | C05 | O04 | 120.5° | 120.1° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| I10 | C09 | C11 | 120.0° | 120.0° |
| C09 | C11 | C05 | 120.1° | 120.0° |
| C09 | C11 | H111 | 119.9° | 120.0° |
| C11 | C05 | O04 | 119.6° | 120.0° |
| C05 | C11 | H111 | 120.0° | 120.0° |
| C05 | O04 | C03 | 115.2° | 117.0° |
| O04 | C03 | C02 | 109.8° | 109.5° |
| O04 | C03 | H031 | 109.4° | 109.5° |
| O04 | C03 | H032 | 109.4° | 109.5° |
| C03 | C02 | N12 | 119.1° | 120.0° |
| C03 | C02 | O01 | 119.6° | 120.0° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| N12 | C02 | O01 | 121.3° | 120.0° |
| C02 | N12 | C13 | 122.0° | 120.0° |
| C02 | N12 | H121 | 119.0° | 120.0° |
| O22 | C20 | O21 | 119.9° | 120.1° |
| O22 | C20 | C19 | 120.0° | 120.0° |
| N12 | C13 | C19 | 118.8° | 120.2° |
| N12 | C13 | C14 | 121.4° | 120.1° |
| C13 | N12 | H121 | 119.0° | 120.0° |
| O21 | C20 | C19 | 120.0° | 120.0° |
| C20 | O21 | H1 | 109.5° | 117.0° |
| C20 | C19 | C13 | 119.9° | 120.2° |
| C20 | C19 | C18 | 119.9° | 120.2° |
| C19 | C13 | C14 | 119.8° | 119.7° |
| C13 | C19 | C18 | 120.2° | 119.7° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.0° | 119.9° |
| C19 | C18 | H181 | 120.0° | 120.1° |
| C14 | C15 | C17 | 120.0° | 120.4° |
| C14 | C15 | CL16 | 120.0° | 119.8° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C18 | C17 | C15 | 120.0° | 120.4° |
| C18 | C17 | H171 | 120.0° | 119.8° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C17 | C15 | CL16 | 119.9° | 119.8° |
| C15 | C17 | H171 | 120.0° | 119.9° |
| H031 | C03 | H032 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.4° | 0.1° |
| C07 | C08 | C09 | I10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C11 | 0.6° | 0.1° |
| C07 | C06 | C05 | O04 | 179.8° | 179.7° |
| C06 | C07 | C08 | H081 | 179.9° | 179.9° |
| C08 | C09 | I10 | C11 | 180.0° | 180.0° |
| C08 | C09 | C11 | C05 | 0.2° | 0.0° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C11 | H111 | 179.8° | 179.8° |
| C06 | C05 | C11 | C09 | 0.5° | 0.0° |
| C06 | C05 | C11 | O04 | 179.2° | 179.7° |
| C06 | C05 | O04 | C03 | 54.8° | 0.2° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| C06 | C05 | C11 | H111 | 179.5° | 179.8° |
| I10 | C09 | C11 | C05 | 179.8° | 180.0° |
| I10 | C09 | C08 | H081 | 0.0° | 0.0° |
| I10 | C09 | C11 | H111 | 0.2° | 0.3° |
| C09 | C11 | C05 | H111 | 180.0° | 179.8° |
| C09 | C11 | C05 | O04 | 179.7° | 179.8° |
| C11 | C09 | C08 | H081 | 180.0° | 179.9° |
| C11 | C05 | O04 | C03 | 126.0° | 180.0° |
| C11 | C05 | C06 | H061 | 179.4° | 180.0° |
| C05 | O04 | C03 | C02 | 125.1° | 180.0° |
| C05 | O04 | C03 | H031 | 5.1° | 60.0° |
| C05 | O04 | C03 | H032 | 114.9° | 60.0° |
| O04 | C05 | C06 | H061 | 0.1° | 0.3° |
| O04 | C05 | C11 | H111 | 0.3° | 0.0° |
| O04 | C03 | C02 | H031 | 120.0° | 120.0° |
| O04 | C03 | C02 | H032 | 120.1° | 120.0° |
| O04 | C03 | C02 | N12 | 66.4° | 180.0° |
| O04 | C03 | C02 | O01 | 113.8° | 0.3° |
| O04 | C03 | H031 | H032 | 119.9° | 120.0° |
| C03 | C02 | N12 | O01 | 179.8° | 179.7° |
| C03 | C02 | N12 | C13 | 179.5° | 174.2° |
| C02 | C03 | H031 | H032 | 119.8° | 120.0° |
| C03 | C02 | N12 | H121 | 0.5° | 5.8° |
| C02 | N12 | C13 | H121 | 180.0° | 180.0° |
| C02 | N12 | C13 | C19 | 147.9° | 154.5° |
| C02 | N12 | C13 | C14 | 32.1° | 25.2° |
| N12 | C02 | C03 | H031 | 53.6° | 60.0° |
| N12 | C02 | C03 | H032 | 173.5° | 60.0° |
| O01 | C02 | N12 | C13 | 0.3° | 5.5° |
| O01 | C02 | C03 | H031 | 126.2° | 119.7° |
| O01 | C02 | C03 | H032 | 6.3° | 120.3° |
| O01 | C02 | N12 | H121 | 179.7° | 174.5° |
| O22 | C20 | O21 | C19 | 179.9° | 179.9° |
| O22 | C20 | C19 | C13 | 74.9° | 4.9° |
| O22 | C20 | C19 | C18 | 105.2° | 175.1° |
| O22 | C20 | O21 | H1 | 0.0° | 0.0° |
| N12 | C13 | C19 | C20 | 0.2° | 0.3° |
| N12 | C13 | C19 | C14 | 179.9° | 179.7° |
| N12 | C13 | C19 | C18 | 180.0° | 179.7° |
| N12 | C13 | C14 | C15 | 179.8° | 179.7° |
| N12 | C13 | C14 | H141 | 0.2° | 0.3° |
| O21 | C20 | C19 | C13 | 105.0° | 175.0° |
| O21 | C20 | C19 | C18 | 74.9° | 5.0° |
| C20 | C19 | C13 | C18 | 179.9° | 180.0° |
| C20 | C19 | C13 | C14 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 0.0° | 0.0° |
| C19 | C20 | O21 | H1 | 179.9° | 180.0° |
| C19 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C19 | C18 | H181 | 179.9° | 179.9° |
| C19 | C13 | N12 | H121 | 32.1° | 25.5° |
| C14 | C13 | C19 | C18 | 0.0° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.0° |
| C13 | C14 | C15 | CL16 | 179.9° | 179.9° |
| C14 | C13 | N12 | H121 | 148.0° | 154.8° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C15 | 0.0° | 0.0° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C14 | C15 | C17 | C18 | 0.1° | 0.0° |
| C14 | C15 | C17 | CL16 | 179.8° | 180.0° |
| C14 | C15 | C17 | H171 | 179.9° | 180.0° |
| C18 | C17 | C15 | H171 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 180.0° | 180.0° |
| C17 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C17 | C18 | H181 | 179.9° | 180.0° |
| CL16 | C15 | C14 | H141 | 0.1° | 0.1° |
| CL16 | C15 | C17 | H171 | 0.0° | 0.0° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
