A1ICE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| C04 | O20 | sing | 1.36Å | 1.38Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | O08 | sing | 1.43Å | 1.43Å | |
| O08 | N09 | sing | 1.42Å | 1.26Å | |
| N09 | C10 | doub | 1.29Å | 1.27Å | |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | O18 | doub | 1.22Å | 1.25Å | |
| C17 | O19 | sing | 1.35Å | 1.25Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 119.1° | 119.9° |
| C05 | C06 | C01 | 120.1° | 120.1° |
| C06 | C05 | H8 | 120.5° | 120.1° |
| C05 | C06 | H9 | 120.0° | 119.9° |
| C05 | C04 | O20 | 122.9° | 120.1° |
| C05 | C04 | C03 | 120.6° | 119.9° |
| C04 | C05 | H8 | 120.4° | 120.0° |
| C06 | C01 | C02 | 120.4° | 120.1° |
| C06 | C01 | H6 | 119.8° | 119.9° |
| C01 | C06 | H9 | 119.9° | 120.0° |
| C21 | O20 | C04 | 124.9° | 117.0° |
| O20 | C21 | H12 | 109.5° | 109.5° |
| O20 | C21 | H13 | 109.5° | 109.5° |
| O20 | C21 | H14 | 109.5° | 109.5° |
| O20 | C04 | C03 | 116.5° | 120.0° |
| C04 | C03 | C02 | 120.7° | 119.9° |
| C04 | C03 | C07 | 116.6° | 120.0° |
| C01 | C02 | C03 | 119.0° | 120.1° |
| C02 | C01 | H6 | 119.8° | 119.9° |
| C01 | C02 | H7 | 120.5° | 120.0° |
| C02 | C03 | C07 | 122.6° | 120.0° |
| C03 | C02 | H7 | 120.5° | 120.0° |
| C03 | C07 | O08 | 113.0° | 109.5° |
| C03 | C07 | H10 | 108.6° | 109.4° |
| C03 | C07 | H11 | 108.6° | 109.5° |
| C07 | O08 | N09 | 118.7° | 114.0° |
| O08 | C07 | H10 | 108.6° | 109.5° |
| O08 | C07 | H11 | 108.6° | 109.5° |
| O08 | N09 | C10 | 123.9° | 119.9° |
| N09 | C10 | C11 | 123.7° | 120.0° |
| N09 | C10 | H1 | 118.2° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | C16 | 119.3° | 120.0° |
| C11 | C10 | H1 | 118.2° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | C16 | 120.0° | 120.0° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | H2 | 120.1° | 120.0° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C11 | C16 | C15 | 120.0° | 120.1° |
| C11 | C16 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | C17 | 120.0° | 120.0° |
| C14 | C13 | H3 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H4 | 120.0° | 120.0° |
| C16 | C15 | H5 | 120.0° | 120.1° |
| C15 | C14 | C17 | 120.1° | 120.0° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| C14 | C17 | O18 | 117.9° | 120.0° |
| C14 | C17 | O19 | 120.0° | 120.0° |
| O18 | C17 | O19 | 122.0° | 120.0° |
| C17 | O19 | H15 | 109.5° | 117.0° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.4° |
| H12 | C21 | H14 | 109.4° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H8 | 180.0° | 179.4° |
| C05 | C06 | C01 | H9 | 180.0° | 179.5° |
| C06 | C05 | C04 | O20 | 179.8° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | C02 | 0.3° | 0.5° |
| C05 | C06 | C01 | H6 | 179.7° | 179.7° |
| C04 | C05 | C06 | C01 | 0.6° | 0.6° |
| C05 | C04 | O20 | C21 | 12.0° | 0.0° |
| C05 | C04 | O20 | C03 | 179.6° | 179.9° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C05 | C04 | C03 | C07 | 179.6° | 180.0° |
| C04 | C05 | C06 | H9 | 179.4° | 179.9° |
| C06 | C01 | C02 | H6 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.3° | 0.2° |
| C06 | C01 | C02 | H7 | 179.6° | 179.7° |
| C01 | C06 | C05 | H8 | 179.4° | 180.0° |
| C21 | O20 | C04 | C03 | 167.6° | 180.0° |
| O20 | C21 | H12 | H13 | 120.0° | 120.0° |
| O20 | C21 | H12 | H14 | 120.0° | 120.1° |
| O20 | C21 | H13 | H14 | 120.0° | 120.0° |
| O20 | C04 | C03 | C02 | 179.1° | 180.0° |
| O20 | C04 | C03 | C07 | 0.0° | 0.0° |
| O20 | C04 | C05 | H8 | 0.3° | 0.4° |
| C04 | O20 | C21 | H12 | 180.0° | 60.0° |
| C04 | O20 | C21 | H13 | 60.0° | 60.0° |
| C04 | O20 | C21 | H14 | 60.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C04 | C03 | C02 | C07 | 179.0° | 180.0° |
| C04 | C03 | C07 | O08 | 149.4° | 174.1° |
| C04 | C03 | C02 | H7 | 179.2° | 179.9° |
| C03 | C04 | C05 | H8 | 179.9° | 179.7° |
| C04 | C03 | C07 | H10 | 28.9° | 54.1° |
| C04 | C03 | C07 | H11 | 90.1° | 65.9° |
| C01 | C02 | C03 | H7 | 180.0° | 179.9° |
| C01 | C02 | C03 | C07 | 179.8° | 180.0° |
| C02 | C01 | C06 | H9 | 179.7° | 180.0° |
| C02 | C03 | C07 | O08 | 31.5° | 5.9° |
| C03 | C02 | C01 | H6 | 179.7° | 180.0° |
| C02 | C03 | C07 | H10 | 152.1° | 125.9° |
| C02 | C03 | C07 | H11 | 89.0° | 114.1° |
| C03 | C07 | O08 | H10 | 120.5° | 120.0° |
| C03 | C07 | O08 | H11 | 120.5° | 120.0° |
| C03 | C07 | O08 | N09 | 103.3° | 171.3° |
| C07 | C03 | C02 | H7 | 0.2° | 0.1° |
| C03 | C07 | H10 | H11 | 118.4° | 120.0° |
| C07 | O08 | N09 | C10 | 117.9° | 174.4° |
| O08 | C07 | H10 | H11 | 118.4° | 120.0° |
| O08 | N09 | C10 | C11 | 1.9° | 7.0° |
| O08 | N09 | C10 | H1 | 178.1° | 172.8° |
| N09 | O08 | C07 | H10 | 17.3° | 51.3° |
| N09 | O08 | C07 | H11 | 136.2° | 68.7° |
| N09 | C10 | C11 | H1 | 180.0° | 179.7° |
| N09 | C10 | C11 | C12 | 43.7° | 175.6° |
| N09 | C10 | C11 | C16 | 137.9° | 4.1° |
| C10 | C11 | C12 | C16 | 178.4° | 179.7° |
| C10 | C11 | C12 | C13 | 179.5° | 179.9° |
| C10 | C11 | C16 | C15 | 179.7° | 179.8° |
| C10 | C11 | C12 | H2 | 0.4° | 0.0° |
| C10 | C11 | C16 | H4 | 0.4° | 0.0° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C12 | C11 | C16 | C15 | 1.2° | 0.5° |
| C12 | C11 | C10 | H1 | 136.3° | 4.1° |
| C11 | C12 | C13 | H3 | 179.1° | 180.0° |
| C12 | C11 | C16 | H4 | 178.8° | 179.8° |
| C13 | C12 | C11 | C16 | 1.1° | 0.2° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | C17 | 179.0° | 179.9° |
| C11 | C16 | C15 | H4 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 1.0° | 0.5° |
| C16 | C11 | C10 | H1 | 42.1° | 176.1° |
| C16 | C11 | C12 | H2 | 178.9° | 179.8° |
| C11 | C16 | C15 | H5 | 178.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C13 | C14 | C15 | C17 | 178.3° | 180.0° |
| C13 | C14 | C17 | O18 | 102.1° | 0.0° |
| C13 | C14 | C17 | O19 | 76.7° | 180.0° |
| C14 | C13 | C12 | H2 | 179.1° | 180.0° |
| C13 | C14 | C15 | H5 | 179.2° | 180.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.8° |
| C16 | C15 | C14 | C17 | 179.1° | 179.8° |
| C15 | C14 | C17 | O18 | 76.2° | 180.0° |
| C15 | C14 | C17 | O19 | 105.1° | 0.0° |
| C15 | C14 | C13 | H3 | 179.3° | 180.0° |
| C14 | C15 | C16 | H4 | 179.0° | 179.8° |
| C14 | C17 | O18 | O19 | 178.7° | 180.0° |
| C17 | C14 | C13 | H3 | 1.0° | 0.1° |
| C17 | C14 | C15 | H5 | 0.9° | 0.0° |
| C14 | C17 | O19 | H15 | 178.7° | 180.0° |
| O18 | C17 | O19 | H15 | 0.0° | 0.1° |
| H2 | C12 | C13 | H3 | 0.9° | 0.1° |
| H4 | C16 | C15 | H5 | 1.0° | 0.0° |
| H6 | C01 | C02 | H7 | 0.4° | 0.1° |
| H6 | C01 | C06 | H9 | 0.3° | 0.2° |
| H8 | C05 | C06 | H9 | 0.6° | 0.6° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
