A1IE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | C04 | sing | 1.48Å | 1.53Å | |
| C30 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | N10 | sing | 1.46Å | 1.41Å | |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.39Å | 1.44Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | N29 | sing | 1.33Å | 1.32Å | Aromatic |
| C26 | C25 | sing | 1.54Å | 1.53Å | |
| C26 | C27 | sing | 1.54Å | 1.53Å | |
| C13 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.54Å | 1.52Å | |
| N29 | C18 | doub | 1.33Å | 1.30Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C27 | C24 | sing | 1.54Å | 1.52Å | |
| C14 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | O15 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.43Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C28 | C23 | sing | 1.40Å | 1.37Å | Aromatic |
| C28 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | O15 | sing | 1.34Å | 1.31Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.30Å | Aromatic |
| N19 | C20 | sing | 1.39Å | 1.45Å | |
| C20 | N21 | sing | 1.36Å | 1.32Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| N03 | H17 | sing | 0.97Å | 1.00Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 118.4° | 120.0° |
| O01 | C02 | C04 | 121.2° | 120.0° |
| N03 | C02 | C04 | 120.3° | 120.0° |
| C02 | N03 | H17 | 120.0° | 120.0° |
| C02 | N03 | H18 | 120.0° | 120.0° |
| C02 | C04 | C30 | 120.2° | 120.2° |
| C02 | C04 | C05 | 120.2° | 120.1° |
| C04 | C30 | C08 | 119.0° | 119.8° |
| C30 | C04 | C05 | 119.6° | 119.8° |
| C04 | C30 | H16 | 120.5° | 120.1° |
| C30 | C08 | C09 | 119.8° | 119.9° |
| C30 | C08 | C07 | 121.8° | 120.2° |
| C08 | C30 | H16 | 120.5° | 120.1° |
| C08 | C09 | N10 | 112.5° | 109.5° |
| C09 | C08 | C07 | 118.2° | 119.9° |
| C08 | C09 | H11 | 108.7° | 109.5° |
| C08 | C09 | H12 | 108.7° | 109.4° |
| C09 | N10 | C11 | 128.0° | 120.0° |
| N10 | C09 | H11 | 108.7° | 109.5° |
| N10 | C09 | H12 | 108.7° | 109.5° |
| C09 | N10 | H19 | 104.7° | 120.0° |
| C04 | C05 | C06 | 120.7° | 119.8° |
| C04 | C05 | H8 | 119.6° | 120.1° |
| C08 | C07 | C06 | 118.9° | 120.2° |
| C08 | C07 | H10 | 120.6° | 119.9° |
| N10 | C11 | N12 | 125.1° | 119.0° |
| N10 | C11 | N29 | 113.8° | 119.0° |
| C11 | N10 | H19 | 104.7° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.2° |
| C06 | C05 | H8 | 119.7° | 120.0° |
| C05 | C06 | H9 | 120.0° | 119.9° |
| C07 | C06 | H9 | 120.0° | 119.9° |
| C06 | C07 | H10 | 120.6° | 119.9° |
| C11 | N12 | C13 | 120.6° | 120.4° |
| N12 | C11 | N29 | 120.9° | 122.0° |
| N12 | C13 | C17 | 137.7° | 135.1° |
| N12 | C13 | C14 | 119.1° | 119.4° |
| C11 | N29 | C18 | 122.1° | 121.3° |
| C25 | C26 | C27 | 91.3° | 87.1° |
| C26 | C25 | C24 | 88.2° | 87.1° |
| C25 | C26 | H3 | 113.8° | 113.6° |
| C25 | C26 | H4 | 113.8° | 113.6° |
| C26 | C25 | H14 | 114.5° | 113.6° |
| C26 | C25 | H15 | 114.5° | 113.6° |
| C26 | C27 | C24 | 88.6° | 87.1° |
| C27 | C26 | H3 | 113.8° | 113.7° |
| C27 | C26 | H4 | 113.8° | 113.6° |
| C26 | C27 | H5 | 114.4° | 113.6° |
| C26 | C27 | H6 | 114.4° | 113.6° |
| C17 | C13 | C14 | 103.2° | 105.5° |
| C13 | C17 | C16 | 108.9° | 106.2° |
| C13 | C17 | H1 | 125.6° | 126.9° |
| C13 | C14 | C18 | 117.6° | 118.1° |
| C13 | C14 | O15 | 109.6° | 107.5° |
| C25 | C24 | C27 | 91.7° | 87.1° |
| C25 | C24 | C23 | 117.3° | 113.6° |
| C25 | C24 | H13 | 108.9° | 113.7° |
| C24 | C25 | H14 | 114.5° | 113.6° |
| C24 | C25 | H15 | 114.5° | 113.6° |
| N29 | C18 | C14 | 119.7° | 118.8° |
| N29 | C18 | N19 | 118.6° | 120.6° |
| C17 | C16 | O15 | 106.7° | 110.0° |
| C16 | C17 | H1 | 125.5° | 126.8° |
| C17 | C16 | H2 | 126.7° | 125.0° |
| C27 | C24 | C23 | 119.5° | 113.6° |
| C24 | C27 | H5 | 114.4° | 113.6° |
| C24 | C27 | H6 | 114.4° | 113.7° |
| C27 | C24 | H13 | 109.0° | 113.7° |
| C18 | C14 | O15 | 132.8° | 134.4° |
| C14 | C18 | N19 | 121.8° | 120.6° |
| C14 | O15 | C16 | 111.6° | 110.8° |
| C18 | N19 | C20 | 122.2° | 120.0° |
| C18 | N19 | H20 | 118.9° | 120.0° |
| C24 | C23 | C28 | 129.1° | 125.7° |
| C24 | C23 | N22 | 123.1° | 125.8° |
| C23 | C24 | H13 | 109.1° | 112.8° |
| C23 | C28 | C20 | 106.2° | 107.8° |
| C28 | C23 | N22 | 107.8° | 108.5° |
| C23 | C28 | H7 | 126.9° | 126.1° |
| C28 | C20 | N19 | 130.7° | 126.3° |
| C28 | C20 | N21 | 107.9° | 107.4° |
| C20 | C28 | H7 | 126.9° | 126.1° |
| O15 | C16 | H2 | 126.6° | 125.0° |
| C23 | N22 | N21 | 110.8° | 108.4° |
| N19 | C20 | N21 | 121.4° | 126.3° |
| C20 | N19 | H20 | 118.9° | 120.0° |
| C20 | N21 | N22 | 107.2° | 107.8° |
| C20 | N21 | H21 | 126.4° | 126.0° |
| N22 | N21 | H21 | 126.4° | 126.1° |
| H3 | C26 | H4 | 109.5° | 112.9° |
| H5 | C27 | H6 | 109.5° | 112.9° |
| H11 | C09 | H12 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 112.9° |
| H17 | N03 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 178.2° | 180.0° |
| O01 | C02 | C04 | C30 | 26.6° | 0.3° |
| O01 | C02 | C04 | C05 | 154.2° | 180.0° |
| O01 | C02 | N03 | H17 | 0.0° | 180.0° |
| O01 | C02 | N03 | H18 | 180.0° | 0.0° |
| N03 | C02 | C04 | C30 | 151.6° | 179.7° |
| N03 | C02 | C04 | C05 | 27.7° | 0.0° |
| C02 | N03 | H17 | H18 | 180.0° | 180.0° |
| C02 | C04 | C30 | C05 | 179.2° | 179.7° |
| C02 | C04 | C30 | C08 | 179.7° | 179.7° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C02 | C04 | C05 | H8 | 0.3° | 0.1° |
| C02 | C04 | C30 | H16 | 0.3° | 0.1° |
| C04 | C02 | N03 | H17 | 178.2° | 0.0° |
| C04 | C02 | N03 | H18 | 1.8° | 180.0° |
| C04 | C30 | C08 | H16 | 180.0° | 179.8° |
| C04 | C30 | C08 | C09 | 177.1° | 179.8° |
| C04 | C30 | C08 | C07 | 1.2° | 0.6° |
| C30 | C04 | C05 | C06 | 0.5° | 0.3° |
| C30 | C04 | C05 | H8 | 179.5° | 179.8° |
| C30 | C08 | C09 | C07 | 176.1° | 179.7° |
| C30 | C08 | C09 | N10 | 111.1° | 89.7° |
| C08 | C30 | C04 | C05 | 1.0° | 0.6° |
| C30 | C08 | C07 | C06 | 0.7° | 0.3° |
| C30 | C08 | C07 | H10 | 179.3° | 179.8° |
| C30 | C08 | C09 | H11 | 128.4° | 30.3° |
| C30 | C08 | C09 | H12 | 9.4° | 150.3° |
| C08 | C09 | N10 | H11 | 120.5° | 120.0° |
| C08 | C09 | N10 | H12 | 120.4° | 119.9° |
| C08 | C09 | N10 | C11 | 81.2° | 180.0° |
| C09 | C08 | C07 | C06 | 176.7° | 180.0° |
| C09 | C08 | C07 | H10 | 3.3° | 0.1° |
| C08 | C09 | H11 | H12 | 118.6° | 119.9° |
| C09 | C08 | C30 | H16 | 2.9° | 0.0° |
| C08 | C09 | N10 | H19 | 156.3° | 0.0° |
| N10 | C09 | C08 | C07 | 72.8° | 89.9° |
| C09 | N10 | C11 | H19 | 122.4° | 180.0° |
| C09 | N10 | C11 | N12 | 69.3° | 0.2° |
| C09 | N10 | C11 | N29 | 114.9° | 180.0° |
| N10 | C09 | H11 | H12 | 118.6° | 120.1° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C05 | C04 | C30 | H16 | 179.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H10 | 180.0° | 179.9° |
| C08 | C07 | C06 | H9 | 179.9° | 180.0° |
| C07 | C08 | C09 | H11 | 47.7° | 150.0° |
| C07 | C08 | C09 | H12 | 166.7° | 30.0° |
| C07 | C08 | C30 | H16 | 178.8° | 179.7° |
| N10 | C11 | N12 | N29 | 175.5° | 179.8° |
| N10 | C11 | N12 | C13 | 176.7° | 179.7° |
| N10 | C11 | N29 | C18 | 177.7° | 179.7° |
| C11 | N10 | C09 | H11 | 39.2° | 60.0° |
| C11 | N10 | C09 | H12 | 158.3° | 60.1° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | H10 | 179.9° | 180.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C11 | N12 | C13 | C17 | 179.0° | 180.0° |
| C11 | N12 | C13 | C14 | 0.1° | 0.0° |
| N12 | C11 | N29 | C18 | 1.7° | 0.1° |
| N12 | C11 | N10 | H19 | 53.1° | 179.7° |
| C13 | N12 | C11 | N29 | 1.2° | 0.1° |
| N12 | C13 | C17 | C14 | 179.2° | 180.0° |
| N12 | C13 | C17 | C16 | 179.6° | 180.0° |
| N12 | C13 | C14 | C18 | 0.5° | 0.0° |
| N12 | C13 | C14 | O15 | 179.9° | 179.9° |
| N12 | C13 | C17 | H1 | 0.4° | 0.0° |
| C11 | N29 | C18 | C14 | 1.0° | 0.0° |
| C11 | N29 | C18 | N19 | 179.5° | 179.9° |
| N29 | C11 | N10 | H19 | 122.7° | 0.0° |
| C25 | C26 | C27 | H3 | 116.8° | 114.5° |
| C25 | C26 | C27 | H4 | 116.8° | 114.5° |
| C26 | C25 | C24 | H14 | 116.2° | 114.5° |
| C26 | C25 | C24 | H15 | 116.2° | 114.6° |
| C25 | C26 | C27 | C24 | 3.3° | 25.4° |
| C26 | C25 | C24 | C23 | 128.1° | 140.0° |
| C25 | C26 | H3 | H4 | 128.6° | 131.3° |
| C25 | C26 | C27 | H5 | 119.6° | 139.9° |
| C25 | C26 | C27 | H6 | 113.0° | 89.2° |
| C26 | C25 | C24 | H13 | 107.5° | 89.2° |
| C26 | C25 | H14 | H15 | 130.1° | 131.3° |
| C26 | C27 | C24 | H5 | 116.3° | 114.5° |
| C26 | C27 | C24 | H6 | 116.3° | 114.6° |
| C26 | C27 | C24 | C23 | 126.3° | 140.0° |
| C27 | C26 | H3 | H4 | 128.6° | 131.2° |
| C26 | C27 | H5 | H6 | 129.9° | 131.2° |
| C26 | C27 | C24 | H13 | 107.4° | 89.2° |
| C27 | C26 | C25 | H14 | 112.9° | 89.1° |
| C27 | C26 | C25 | H15 | 119.5° | 140.0° |
| C13 | C17 | C16 | H1 | 180.0° | 180.0° |
| C17 | C13 | C14 | C18 | 179.9° | 180.0° |
| C17 | C13 | C14 | O15 | 0.5° | 0.0° |
| C13 | C17 | C16 | O15 | 0.1° | 0.0° |
| C13 | C17 | C16 | H2 | 180.0° | 180.0° |
| C13 | C14 | C18 | N29 | 0.1° | 0.0° |
| C14 | C13 | C17 | C16 | 0.4° | 0.0° |
| C13 | C14 | C18 | O15 | 179.4° | 179.9° |
| C13 | C14 | C18 | N19 | 179.4° | 179.9° |
| C13 | C14 | O15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C17 | H1 | 179.7° | 180.0° |
| C25 | C24 | C27 | C23 | 123.0° | 114.5° |
| C25 | C24 | C27 | H13 | 110.7° | 114.6° |
| C25 | C24 | C23 | H13 | 124.4° | 131.2° |
| C25 | C24 | C23 | C28 | 53.0° | 12.5° |
| C25 | C24 | C23 | N22 | 128.1° | 167.5° |
| C24 | C25 | C26 | H3 | 113.6° | 140.0° |
| C24 | C25 | C26 | H4 | 120.1° | 89.1° |
| C25 | C24 | C27 | H5 | 119.5° | 140.0° |
| C25 | C24 | C27 | H6 | 113.0° | 89.1° |
| C24 | C25 | H14 | H15 | 130.1° | 131.3° |
| N29 | C18 | C14 | N19 | 179.4° | 179.8° |
| N29 | C18 | C14 | O15 | 179.5° | 179.9° |
| N29 | C18 | N19 | C20 | 4.6° | 0.2° |
| N29 | C18 | N19 | H20 | 175.4° | 179.9° |
| C17 | C16 | O15 | C14 | 0.3° | 0.0° |
| C17 | C16 | O15 | H2 | 180.0° | 180.0° |
| C27 | C24 | C23 | H13 | 126.3° | 131.3° |
| C27 | C24 | C23 | C28 | 56.3° | 85.0° |
| C27 | C24 | C23 | N22 | 122.6° | 95.0° |
| C24 | C27 | C26 | H3 | 113.6° | 140.0° |
| C24 | C27 | C26 | H4 | 120.1° | 89.1° |
| C24 | C27 | H5 | H6 | 130.0° | 131.3° |
| C27 | C24 | C25 | H14 | 112.9° | 89.1° |
| C27 | C24 | C25 | H15 | 119.5° | 140.0° |
| C18 | C14 | O15 | C16 | 180.0° | 180.0° |
| C14 | C18 | N19 | C20 | 176.0° | 180.0° |
| C14 | C18 | N19 | H20 | 4.0° | 0.1° |
| O15 | C14 | C18 | N19 | 0.1° | 0.1° |
| C14 | O15 | C16 | H2 | 179.7° | 180.0° |
| C18 | N19 | C20 | C28 | 19.3° | 0.4° |
| C18 | N19 | C20 | H20 | 180.0° | 179.9° |
| C18 | N19 | C20 | N21 | 161.3° | 180.0° |
| C24 | C23 | C28 | N22 | 179.1° | 179.9° |
| C24 | C23 | C28 | C20 | 179.5° | 179.9° |
| C24 | C23 | N22 | N21 | 180.0° | 179.9° |
| C23 | C24 | C27 | H5 | 117.5° | 105.5° |
| C23 | C24 | C27 | H6 | 10.0° | 25.4° |
| C24 | C23 | C28 | H7 | 0.5° | 0.1° |
| C23 | C24 | C25 | H14 | 11.9° | 25.5° |
| C23 | C24 | C25 | H15 | 115.7° | 105.4° |
| C23 | C28 | C20 | H7 | 180.0° | 180.0° |
| C23 | C28 | C20 | N19 | 179.4° | 179.7° |
| C23 | C28 | C20 | N21 | 0.1° | 0.0° |
| C28 | C23 | N22 | N21 | 0.8° | 0.0° |
| C28 | C23 | C24 | H13 | 177.4° | 143.8° |
| C20 | C28 | C23 | N22 | 0.4° | 0.0° |
| C28 | C20 | N19 | N21 | 179.4° | 179.6° |
| C28 | C20 | N21 | N22 | 0.6° | 0.0° |
| C28 | C20 | N19 | H20 | 160.7° | 179.7° |
| C28 | C20 | N21 | H21 | 179.4° | 180.0° |
| O15 | C16 | C17 | H1 | 180.0° | 179.9° |
| C23 | N22 | N21 | C20 | 0.9° | 0.0° |
| N22 | C23 | C28 | H7 | 179.5° | 180.0° |
| N22 | C23 | C24 | H13 | 3.7° | 36.3° |
| C23 | N22 | N21 | H21 | 179.1° | 180.0° |
| N19 | C20 | N21 | N22 | 179.0° | 179.7° |
| N19 | C20 | C28 | H7 | 0.6° | 0.3° |
| N19 | C20 | N21 | H21 | 1.0° | 0.3° |
| C20 | N21 | N22 | H21 | 180.0° | 180.0° |
| N21 | C20 | C28 | H7 | 179.9° | 180.0° |
| N21 | C20 | N19 | H20 | 18.7° | 0.1° |
| H1 | C17 | C16 | H2 | 0.0° | 0.1° |
| H3 | C26 | C27 | H5 | 2.7° | 105.5° |
| H3 | C26 | C27 | H6 | 130.1° | 25.4° |
| H3 | C26 | C25 | H14 | 130.2° | 25.5° |
| H3 | C26 | C25 | H15 | 2.7° | 105.4° |
| H4 | C26 | C27 | H5 | 123.6° | 25.4° |
| H4 | C26 | C27 | H6 | 3.8° | 156.3° |
| H4 | C26 | C25 | H14 | 3.9° | 156.4° |
| H4 | C26 | C25 | H15 | 123.7° | 25.5° |
| H5 | C27 | C24 | H13 | 8.8° | 25.3° |
| H6 | C27 | C24 | H13 | 136.3° | 156.2° |
| H8 | C05 | C06 | H9 | 0.0° | 0.0° |
| H9 | C06 | C07 | H10 | 0.1° | 0.0° |
| H11 | C09 | N10 | H19 | 83.2° | 120.0° |
| H12 | C09 | N10 | H19 | 35.9° | 120.0° |
| H13 | C24 | C25 | H14 | 136.3° | 156.3° |
| H13 | C24 | C25 | H15 | 8.7° | 25.4° |






