A1JKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C10 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| C06 | C07 | sing | 1.48Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | C14 | sing | 1.48Å | 1.51Å | |
| C19 | C18 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.46Å | 1.41Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| C07 | O08 | doub | 1.21Å | 1.26Å | |
| C07 | O09 | sing | 1.35Å | 1.25Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.38Å | Aromatic |
| C14 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.31Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| O09 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 120.3° |
| C12 | C13 | C05 | 120.1° | 120.1° |
| C12 | C13 | H2 | 119.9° | 120.0° |
| C13 | C12 | H7 | 119.7° | 119.8° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H6 | 120.3° | 119.9° |
| C11 | C12 | H7 | 119.7° | 119.8° |
| C13 | C05 | C04 | 116.2° | 120.1° |
| C13 | C05 | C06 | 119.4° | 119.9° |
| C05 | C13 | H2 | 120.0° | 119.9° |
| C11 | C10 | C06 | 121.0° | 119.9° |
| C11 | C10 | H1 | 119.5° | 120.1° |
| C10 | C11 | H6 | 120.3° | 119.9° |
| C04 | C05 | C06 | 124.4° | 120.0° |
| C05 | C04 | N03 | 113.7° | 109.5° |
| C05 | C04 | H4 | 108.4° | 109.5° |
| C05 | C04 | H5 | 108.4° | 109.5° |
| C05 | C06 | C10 | 119.4° | 119.6° |
| C05 | C06 | C07 | 124.4° | 120.2° |
| O01 | C02 | N03 | 122.8° | 120.0° |
| O01 | C02 | C14 | 121.7° | 120.0° |
| C10 | C06 | C07 | 116.2° | 120.2° |
| C06 | C10 | H1 | 119.5° | 120.0° |
| C04 | N03 | C02 | 119.9° | 120.0° |
| N03 | C04 | H4 | 108.4° | 109.4° |
| N03 | C04 | H5 | 108.4° | 109.5° |
| C04 | N03 | H10 | 120.0° | 120.0° |
| C06 | C07 | O08 | 119.7° | 120.0° |
| C06 | C07 | O09 | 120.7° | 120.0° |
| N03 | C02 | C14 | 115.5° | 120.0° |
| C02 | N03 | H10 | 120.1° | 120.0° |
| C02 | C14 | C15 | 121.1° | 120.9° |
| C02 | C14 | N22 | 118.1° | 120.9° |
| C18 | C19 | C15 | 105.7° | 106.9° |
| C19 | C18 | N17 | 108.6° | 110.0° |
| C19 | C18 | H8 | 125.7° | 125.0° |
| C18 | C19 | H9 | 127.1° | 126.5° |
| C19 | C15 | C14 | 136.9° | 135.3° |
| C19 | C15 | C16 | 107.0° | 106.2° |
| C15 | C19 | H9 | 127.1° | 126.6° |
| C18 | N17 | C16 | 110.6° | 110.0° |
| N17 | C18 | H8 | 125.7° | 125.0° |
| C18 | N17 | H11 | 124.7° | 125.0° |
| O08 | C07 | O09 | 119.6° | 120.0° |
| C07 | O09 | H12 | 109.5° | 117.0° |
| C14 | C15 | C16 | 116.0° | 118.6° |
| C15 | C14 | N22 | 120.8° | 118.2° |
| C15 | C16 | N17 | 107.9° | 107.0° |
| C15 | C16 | N20 | 119.7° | 118.5° |
| C14 | N22 | C21 | 121.3° | 121.1° |
| N17 | C16 | N20 | 132.4° | 134.5° |
| C16 | N17 | H11 | 124.7° | 125.0° |
| C16 | N20 | C21 | 122.5° | 120.7° |
| N22 | C21 | N20 | 119.7° | 122.9° |
| N22 | C21 | H3 | 120.2° | 118.5° |
| N20 | C21 | H3 | 120.1° | 118.6° |
| H4 | C04 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C12 | C13 | C05 | H2 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C13 | C05 | C04 | 179.5° | 179.4° |
| C12 | C13 | C05 | C06 | 0.7° | 0.6° |
| C13 | C12 | C11 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | C05 | 0.2° | 0.3° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C06 | 0.1° | 0.1° |
| C12 | C11 | C10 | H1 | 179.9° | 179.6° |
| C11 | C12 | C13 | H2 | 179.8° | 179.7° |
| C13 | C05 | C04 | C06 | 178.8° | 180.0° |
| C13 | C05 | C06 | C10 | 0.7° | 0.6° |
| C13 | C05 | C04 | N03 | 149.6° | 100.0° |
| C13 | C05 | C06 | C07 | 179.5° | 179.5° |
| C13 | C05 | C04 | H4 | 89.8° | 20.0° |
| C13 | C05 | C04 | H5 | 28.9° | 140.0° |
| C05 | C13 | C12 | H7 | 179.8° | 180.0° |
| C11 | C10 | C06 | C05 | 0.3° | 0.3° |
| C11 | C10 | C06 | H1 | 180.0° | 179.7° |
| C11 | C10 | C06 | C07 | 179.9° | 179.8° |
| C10 | C11 | C12 | H7 | 179.8° | 179.7° |
| C04 | C05 | C06 | C10 | 179.4° | 179.4° |
| C05 | C04 | N03 | H4 | 120.6° | 120.0° |
| C05 | C04 | N03 | H5 | 120.6° | 120.1° |
| C04 | C05 | C06 | C07 | 0.8° | 0.6° |
| C05 | C04 | N03 | C02 | 69.1° | 180.0° |
| C04 | C05 | C13 | H2 | 0.5° | 0.1° |
| C05 | C04 | H4 | H5 | 118.1° | 120.0° |
| C05 | C04 | N03 | H10 | 110.9° | 0.0° |
| C05 | C06 | C10 | C07 | 179.8° | 179.9° |
| C06 | C05 | C04 | N03 | 31.7° | 80.1° |
| C05 | C06 | C07 | O08 | 131.0° | 0.1° |
| C05 | C06 | C07 | O09 | 50.7° | 180.0° |
| C05 | C06 | C10 | H1 | 179.7° | 180.0° |
| C06 | C05 | C13 | H2 | 179.3° | 180.0° |
| C06 | C05 | C04 | H4 | 88.9° | 160.0° |
| C06 | C05 | C04 | H5 | 152.3° | 40.0° |
| O01 | C02 | N03 | C04 | 1.8° | 0.0° |
| O01 | C02 | N03 | C14 | 178.4° | 180.0° |
| O01 | C02 | C14 | C15 | 8.8° | 0.1° |
| O01 | C02 | C14 | N22 | 171.9° | 180.0° |
| O01 | C02 | N03 | H10 | 178.2° | 180.0° |
| C10 | C06 | C07 | O08 | 48.7° | 180.0° |
| C10 | C06 | C07 | O09 | 129.6° | 0.1° |
| C06 | C10 | C11 | H6 | 179.9° | 180.0° |
| C04 | N03 | C02 | H10 | 180.0° | 180.0° |
| C04 | N03 | C02 | C14 | 179.8° | 180.0° |
| N03 | C04 | H4 | H5 | 118.1° | 120.0° |
| C06 | C07 | O08 | O09 | 178.3° | 179.9° |
| C07 | C06 | C10 | H1 | 0.1° | 0.1° |
| C06 | C07 | O09 | H12 | 178.3° | 180.0° |
| N03 | C02 | C14 | C15 | 169.6° | 180.0° |
| N03 | C02 | C14 | N22 | 9.7° | 0.0° |
| C02 | N03 | C04 | H4 | 170.2° | 60.0° |
| C02 | N03 | C04 | H5 | 51.5° | 60.0° |
| C02 | C14 | C15 | C19 | 0.1° | 0.4° |
| C02 | C14 | C15 | N22 | 179.3° | 180.0° |
| C02 | C14 | C15 | C16 | 178.9° | 180.0° |
| C02 | C14 | N22 | C21 | 179.8° | 179.9° |
| C14 | C02 | N03 | H10 | 0.2° | 0.0° |
| C18 | C19 | C15 | H9 | 180.0° | 179.8° |
| C19 | C18 | N17 | H8 | 180.0° | 179.8° |
| C18 | C19 | C15 | C14 | 179.9° | 180.0° |
| C18 | C19 | C15 | C16 | 1.1° | 0.3° |
| C19 | C18 | N17 | C16 | 0.4° | 0.1° |
| C19 | C18 | N17 | H11 | 179.5° | 180.0° |
| C15 | C19 | C18 | N17 | 0.9° | 0.3° |
| C19 | C15 | C14 | C16 | 178.7° | 179.6° |
| C19 | C15 | C14 | N22 | 179.1° | 179.7° |
| C19 | C15 | C16 | N17 | 0.8° | 0.2° |
| C19 | C15 | C16 | N20 | 179.7° | 179.8° |
| C15 | C19 | C18 | H8 | 179.1° | 179.9° |
| C18 | N17 | C16 | C15 | 0.3° | 0.1° |
| C18 | N17 | C16 | H11 | 180.0° | 179.9° |
| C18 | N17 | C16 | N20 | 178.9° | 179.9° |
| N17 | C18 | C19 | H9 | 179.0° | 180.0° |
| O08 | C07 | O09 | H12 | 0.0° | 0.0° |
| C14 | C15 | C16 | N17 | 179.9° | 180.0° |
| C14 | C15 | C16 | N20 | 1.2° | 0.0° |
| C15 | C14 | N22 | C21 | 0.5° | 0.1° |
| C14 | C15 | C19 | H9 | 0.1° | 0.3° |
| C16 | C15 | C14 | N22 | 0.4° | 0.0° |
| C15 | C16 | N17 | N20 | 178.6° | 180.0° |
| C15 | C16 | N20 | C21 | 1.3° | 0.1° |
| C16 | C15 | C19 | H9 | 178.9° | 179.9° |
| C15 | C16 | N17 | H11 | 179.8° | 179.8° |
| C14 | N22 | C21 | N20 | 0.5° | 0.1° |
| C14 | N22 | C21 | H3 | 179.5° | 180.0° |
| N17 | C16 | N20 | C21 | 179.8° | 179.9° |
| C16 | N17 | C18 | H8 | 179.6° | 180.0° |
| C16 | N20 | C21 | N22 | 0.4° | 0.1° |
| C16 | N20 | C21 | H3 | 179.6° | 180.0° |
| N20 | C16 | N17 | H11 | 1.1° | 0.2° |
| N22 | C21 | N20 | H3 | 180.0° | 179.9° |
| H1 | C10 | C11 | H6 | 0.1° | 0.3° |
| H2 | C13 | C12 | H7 | 0.2° | 0.5° |
| H4 | C04 | N03 | H10 | 9.8° | 120.0° |
| H5 | C04 | N03 | H10 | 128.5° | 120.0° |
| H6 | C11 | C12 | H7 | 0.2° | 0.2° |
| H8 | C18 | C19 | H9 | 1.0° | 0.1° |
| H8 | C18 | N17 | H11 | 0.5° | 0.1° |
