A1ENI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C19 | sing | 1.43Å | 1.40Å | |
| O18 | C17 | sing | 1.36Å | 1.43Å | |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | B20 | sing | 1.58Å | 1.57Å | |
| C17 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| B20 | O21 | sing | 1.42Å | 1.36Å | |
| B20 | O22 | sing | 1.43Å | 1.35Å | |
| C23 | O22 | sing | 1.36Å | 1.44Å | |
| C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| C24 | C25 | sing | 1.47Å | 1.50Å | |
| N10 | N09 | doub | 1.29Å | 1.32Å | Aromatic |
| N10 | N12 | sing | 1.29Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.46Å | 1.44Å | |
| N09 | C08 | sing | 1.34Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| C25 | O27 | doub | 1.22Å | 1.28Å | |
| C25 | O26 | sing | 1.35Å | 1.26Å | |
| C08 | C11 | doub | 1.37Å | 1.47Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C28 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 1.01Å | 1.00Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| O21 | H17 | sing | 0.97Å | 0.95Å | |
| O26 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O18 | C17 | 118.6° | 117.6° |
| O18 | C19 | B20 | 114.3° | 106.5° |
| O18 | C19 | H15 | 108.2° | 110.0° |
| O18 | C19 | H16 | 108.2° | 110.0° |
| O18 | C17 | C16 | 119.4° | 117.5° |
| O18 | C17 | C23 | 119.8° | 122.9° |
| C17 | C16 | C15 | 121.1° | 120.8° |
| C16 | C17 | C23 | 120.8° | 119.6° |
| C17 | C16 | H14 | 119.5° | 119.6° |
| C16 | C15 | C14 | 119.6° | 120.2° |
| C16 | C15 | H13 | 120.2° | 119.8° |
| C15 | C16 | H14 | 119.5° | 119.7° |
| C19 | B20 | O21 | 129.3° | 122.0° |
| C19 | B20 | O22 | 114.1° | 116.0° |
| B20 | C19 | H15 | 108.3° | 110.0° |
| B20 | C19 | H16 | 108.3° | 110.1° |
| C17 | C23 | O22 | 122.8° | 122.8° |
| C17 | C23 | C24 | 116.7° | 119.6° |
| C15 | C14 | C24 | 117.1° | 119.8° |
| C15 | C14 | C13 | 122.6° | 120.1° |
| C14 | C15 | H13 | 120.2° | 120.0° |
| O21 | B20 | O22 | 116.5° | 122.0° |
| B20 | O21 | H17 | 109.5° | 114.0° |
| B20 | O22 | C23 | 113.2° | 113.6° |
| O22 | C23 | C24 | 120.6° | 117.7° |
| C23 | C24 | C14 | 124.8° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C24 | C14 | C13 | 120.3° | 120.1° |
| C14 | C24 | C25 | 115.8° | 120.0° |
| C14 | C13 | N12 | 113.4° | 109.5° |
| C14 | C13 | H11 | 108.5° | 109.5° |
| C14 | C13 | H12 | 108.5° | 109.5° |
| C24 | C25 | O27 | 120.7° | 120.0° |
| C24 | C25 | O26 | 113.8° | 120.0° |
| N09 | N10 | N12 | 110.2° | 110.5° |
| N10 | N09 | C08 | 110.3° | 108.8° |
| N10 | N12 | C13 | 116.5° | 125.8° |
| N10 | N12 | C11 | 110.2° | 108.5° |
| C13 | N12 | C11 | 133.3° | 125.8° |
| N12 | C13 | H11 | 108.5° | 109.5° |
| N12 | C13 | H12 | 108.5° | 109.4° |
| N09 | C08 | C11 | 106.2° | 106.1° |
| N09 | C08 | C07 | 115.7° | 127.0° |
| N12 | C11 | C08 | 103.2° | 106.1° |
| N12 | C11 | H10 | 128.4° | 127.0° |
| O27 | C25 | O26 | 125.2° | 120.0° |
| C25 | O26 | H18 | 109.5° | 117.0° |
| C11 | C08 | C07 | 138.1° | 126.9° |
| C08 | C11 | H10 | 128.4° | 126.9° |
| C08 | C07 | C06 | 112.2° | 120.1° |
| C08 | C07 | C28 | 127.9° | 120.1° |
| C05 | C06 | C07 | 121.1° | 119.9° |
| C06 | C05 | C04 | 119.5° | 120.1° |
| C06 | C05 | H8 | 120.2° | 120.0° |
| C05 | C06 | H9 | 119.5° | 120.0° |
| C06 | C07 | C28 | 119.9° | 119.8° |
| C07 | C06 | H9 | 119.4° | 120.1° |
| C05 | C04 | C03 | 120.2° | 120.3° |
| C05 | C04 | H7 | 119.9° | 119.8° |
| C04 | C05 | H8 | 120.2° | 119.9° |
| C07 | C28 | C03 | 118.4° | 119.9° |
| C07 | C28 | H1 | 120.8° | 120.0° |
| C04 | C03 | C28 | 120.8° | 120.1° |
| C04 | C03 | C02 | 115.4° | 119.9° |
| C03 | C04 | H7 | 119.9° | 119.9° |
| C28 | C03 | C02 | 123.8° | 119.9° |
| C03 | C28 | H1 | 120.8° | 120.1° |
| C03 | C02 | N01 | 109.6° | 109.5° |
| C03 | C02 | H5 | 109.4° | 109.4° |
| C03 | C02 | H6 | 109.5° | 109.5° |
| C02 | N01 | H2 | 109.5° | 111.0° |
| C02 | N01 | H3 | 109.5° | 111.1° |
| N01 | C02 | H5 | 109.4° | 109.5° |
| N01 | C02 | H6 | 109.4° | 109.5° |
| H2 | N01 | H3 | 109.5° | 110.9° |
| H5 | C02 | H6 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O18 | C17 | C16 | 175.4° | 161.8° |
| O18 | C19 | B20 | H15 | 120.7° | 119.3° |
| O18 | C19 | B20 | H16 | 120.7° | 119.3° |
| C19 | O18 | C17 | C23 | 6.8° | 19.1° |
| O18 | C19 | B20 | O21 | 132.7° | 128.2° |
| O18 | C19 | B20 | O22 | 43.4° | 51.9° |
| O18 | C19 | H15 | H16 | 117.8° | 121.4° |
| O18 | C17 | C16 | C23 | 177.8° | 179.1° |
| O18 | C17 | C16 | C15 | 178.4° | 178.6° |
| C17 | O18 | C19 | B20 | 14.8° | 40.4° |
| O18 | C17 | C23 | O22 | 3.1° | 2.0° |
| O18 | C17 | C23 | C24 | 177.6° | 178.3° |
| O18 | C17 | C16 | H14 | 1.6° | 1.4° |
| C17 | O18 | C19 | H15 | 135.5° | 159.6° |
| C17 | O18 | C19 | H16 | 105.9° | 78.9° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.6° | 0.0° |
| C16 | C17 | C23 | O22 | 179.1° | 178.9° |
| C16 | C17 | C23 | C24 | 0.2° | 0.7° |
| C17 | C16 | C15 | H13 | 178.4° | 180.0° |
| C15 | C16 | C17 | C23 | 0.6° | 0.5° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C24 | 1.8° | 0.3° |
| C16 | C15 | C14 | C13 | 178.5° | 179.8° |
| C19 | B20 | O21 | O22 | 176.0° | 180.0° |
| C19 | B20 | O22 | C23 | 46.8° | 38.3° |
| B20 | C19 | H15 | H16 | 117.8° | 121.5° |
| C19 | B20 | O21 | H17 | 176.0° | 180.0° |
| C17 | C23 | O22 | B20 | 25.6° | 12.8° |
| C17 | C23 | O22 | C24 | 179.3° | 179.6° |
| C17 | C23 | C24 | C14 | 0.1° | 0.5° |
| C17 | C23 | C24 | C25 | 179.5° | 179.6° |
| C23 | C17 | C16 | H14 | 179.4° | 179.5° |
| C15 | C14 | C24 | C23 | 1.1° | 0.1° |
| C15 | C14 | C24 | C13 | 176.8° | 179.9° |
| C15 | C14 | C24 | C25 | 179.5° | 179.9° |
| C15 | C14 | C13 | N12 | 85.1° | 94.9° |
| C15 | C14 | C13 | H11 | 35.4° | 145.0° |
| C15 | C14 | C13 | H12 | 154.3° | 25.0° |
| C14 | C15 | C16 | H14 | 178.4° | 180.0° |
| O21 | B20 | O22 | C23 | 129.9° | 141.7° |
| O21 | B20 | C19 | H15 | 12.0° | 8.9° |
| O21 | B20 | C19 | H16 | 106.6° | 112.6° |
| B20 | O22 | C23 | C24 | 153.7° | 167.6° |
| O22 | B20 | C19 | H15 | 164.0° | 171.1° |
| O22 | B20 | C19 | H16 | 77.3° | 67.4° |
| O22 | B20 | O21 | H17 | 0.0° | 0.0° |
| O22 | C23 | C24 | C14 | 179.4° | 179.2° |
| O22 | C23 | C24 | C25 | 1.2° | 0.8° |
| C23 | C24 | C14 | C25 | 179.4° | 180.0° |
| C23 | C24 | C14 | C13 | 177.9° | 180.0° |
| C23 | C24 | C25 | O27 | 111.2° | 90.0° |
| C23 | C24 | C25 | O26 | 74.4° | 89.9° |
| C24 | C14 | C13 | N12 | 98.2° | 85.0° |
| C14 | C24 | C25 | O27 | 69.4° | 90.0° |
| C14 | C24 | C25 | O26 | 105.0° | 90.0° |
| C24 | C14 | C13 | H11 | 141.2° | 35.0° |
| C24 | C14 | C13 | H12 | 22.3° | 155.0° |
| C24 | C14 | C15 | H13 | 178.2° | 179.8° |
| C13 | C14 | C24 | C25 | 2.7° | 0.0° |
| C14 | C13 | N12 | N10 | 66.0° | 55.0° |
| C14 | C13 | N12 | H11 | 120.6° | 120.0° |
| C14 | C13 | N12 | H12 | 120.6° | 120.0° |
| C14 | C13 | N12 | C11 | 113.9° | 125.0° |
| C14 | C13 | H11 | H12 | 118.2° | 120.0° |
| C13 | C14 | C15 | H13 | 1.5° | 0.1° |
| C24 | C25 | O27 | O26 | 173.7° | 180.0° |
| C24 | C25 | O26 | H18 | 174.1° | 180.0° |
| N09 | N10 | N12 | C13 | 179.4° | 179.9° |
| N09 | N10 | N12 | C11 | 0.5° | 0.0° |
| N10 | N09 | C08 | C11 | 0.8° | 0.0° |
| N10 | N09 | C08 | C07 | 179.8° | 179.8° |
| N10 | N12 | C13 | C11 | 179.9° | 180.0° |
| N12 | N10 | N09 | C08 | 0.2° | 0.1° |
| N10 | N12 | C11 | C08 | 1.0° | 0.0° |
| N10 | N12 | C11 | H10 | 179.1° | 179.7° |
| N10 | N12 | C13 | H11 | 54.6° | 65.0° |
| N10 | N12 | C13 | H12 | 173.4° | 175.0° |
| C13 | N12 | C11 | C08 | 179.0° | 180.0° |
| C13 | N12 | C11 | H10 | 1.0° | 0.3° |
| N12 | C13 | H11 | H12 | 118.2° | 120.0° |
| N09 | C08 | C11 | N12 | 1.1° | 0.0° |
| N09 | C08 | C11 | C07 | 178.7° | 179.8° |
| N09 | C08 | C07 | C06 | 14.1° | 174.7° |
| N09 | C08 | C07 | C28 | 164.6° | 4.7° |
| N09 | C08 | C11 | H10 | 179.0° | 179.8° |
| N12 | C11 | C08 | H10 | 180.0° | 179.8° |
| N12 | C11 | C08 | C07 | 179.7° | 179.8° |
| C11 | N12 | C13 | H11 | 125.5° | 115.0° |
| C11 | N12 | C13 | H12 | 6.6° | 5.0° |
| O27 | C25 | O26 | H18 | 0.0° | 0.0° |
| C11 | C08 | C07 | C06 | 164.5° | 5.1° |
| C11 | C08 | C07 | C28 | 16.8° | 175.5° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C08 | C07 | C06 | C28 | 178.8° | 179.4° |
| C08 | C07 | C28 | C03 | 180.0° | 179.9° |
| C08 | C07 | C28 | H1 | 0.0° | 0.3° |
| C08 | C07 | C06 | H9 | 0.4° | 0.3° |
| C07 | C08 | C11 | H10 | 0.3° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.7° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | C28 | 1.6° | 0.6° |
| C06 | C05 | C04 | C03 | 0.9° | 0.1° |
| C06 | C05 | C04 | H7 | 179.1° | 180.0° |
| C07 | C06 | C05 | C04 | 0.4° | 0.3° |
| C06 | C07 | C28 | C03 | 1.4° | 0.5° |
| C06 | C07 | C28 | H1 | 178.6° | 179.7° |
| C07 | C06 | C05 | H8 | 179.6° | 179.7° |
| C05 | C04 | C03 | H7 | 180.0° | 179.9° |
| C05 | C04 | C03 | C28 | 1.1° | 0.1° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C04 | C05 | C06 | H9 | 179.6° | 180.0° |
| C07 | C28 | C03 | C04 | 0.1° | 0.2° |
| C07 | C28 | C03 | H1 | 180.0° | 179.8° |
| C07 | C28 | C03 | C02 | 178.9° | 179.7° |
| C28 | C07 | C06 | H9 | 178.4° | 179.7° |
| C04 | C03 | C28 | C02 | 178.9° | 179.9° |
| C04 | C03 | C02 | N01 | 66.4° | 90.0° |
| C04 | C03 | C28 | H1 | 179.9° | 180.0° |
| C04 | C03 | C02 | H5 | 173.6° | 150.0° |
| C04 | C03 | C02 | H6 | 53.7° | 30.1° |
| C03 | C04 | C05 | H8 | 179.1° | 179.9° |
| C28 | C03 | C02 | N01 | 112.6° | 89.9° |
| C28 | C03 | C02 | H5 | 7.4° | 30.1° |
| C28 | C03 | C02 | H6 | 127.3° | 150.0° |
| C28 | C03 | C04 | H7 | 178.9° | 180.0° |
| C03 | C02 | N01 | H5 | 120.0° | 120.0° |
| C03 | C02 | N01 | H6 | 120.0° | 120.0° |
| C02 | C03 | C28 | H1 | 1.1° | 0.1° |
| C03 | C02 | N01 | H2 | 180.0° | 180.0° |
| C03 | C02 | N01 | H3 | 60.0° | 56.1° |
| C03 | C02 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | C04 | H7 | 0.1° | 0.1° |
| C02 | N01 | H2 | H3 | 120.0° | 124.0° |
| N01 | C02 | H5 | H6 | 119.9° | 120.0° |
| H2 | N01 | C02 | H5 | 60.0° | 60.0° |
| H2 | N01 | C02 | H6 | 59.9° | 60.0° |
| H3 | N01 | C02 | H5 | 180.0° | 63.9° |
| H3 | N01 | C02 | H6 | 60.1° | 176.1° |
| H7 | C04 | C05 | H8 | 0.9° | 0.0° |
| H8 | C05 | C06 | H9 | 0.4° | 0.0° |
| H13 | C15 | C16 | H14 | 1.6° | 0.1° |
