E88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C37 | N40 | sing | 1.47Å | 1.50Å | |
| C37 | C30 | sing | 1.51Å | 1.51Å | |
| C5 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | C11 | sing | 1.53Å | 1.54Å | |
| C30 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | C19 | sing | 1.38Å | 1.34Å | |
| C3 | C15 | sing | 1.51Å | 1.53Å | |
| C31 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N24 | doub | 1.33Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.32Å | Aromatic |
| N24 | C23 | sing | 1.33Å | 1.37Å | Aromatic |
| C27 | N25 | sing | 1.40Å | 1.44Å | |
| C27 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| N25 | C23 | sing | 1.38Å | 1.33Å | |
| N20 | C21 | doub | 1.34Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.42Å | 1.40Å | Aromatic |
| C33 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.42Å | 1.41Å | Aromatic |
| C21 | C49 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C43 | sing | 1.40Å | 1.43Å | Aromatic |
| C49 | C47 | doub | 1.36Å | 1.42Å | Aromatic |
| C43 | C45 | doub | 1.36Å | 1.40Å | Aromatic |
| C47 | C45 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O16 | doub | 1.21Å | 1.26Å | |
| C15 | O17 | sing | 1.34Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| O17 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C43 | H12 | sing | 1.08Å | 1.08Å | |
| C45 | H13 | sing | 1.08Å | 1.08Å | |
| C47 | H14 | sing | 1.08Å | 1.08Å | |
| C49 | H15 | sing | 1.08Å | 1.08Å | |
| N25 | H16 | sing | 0.97Å | 1.00Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| N40 | H22 | sing | 1.01Å | 1.00Å | |
| N40 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C5 | C3 | 109.9° | 109.5° |
| C7 | C5 | C11 | 112.7° | 109.5° |
| C7 | C5 | H2 | 108.1° | 109.5° |
| C5 | C7 | H3 | 109.5° | 109.5° |
| C5 | C7 | H4 | 109.5° | 109.5° |
| C5 | C7 | H5 | 109.5° | 109.5° |
| N40 | C37 | C30 | 124.3° | 109.5° |
| N40 | C37 | H20 | 105.6° | 109.4° |
| N40 | C37 | H21 | 105.6° | 109.5° |
| C37 | N40 | H22 | 109.5° | 111.0° |
| C37 | N40 | H23 | 109.5° | 110.9° |
| C37 | C30 | C28 | 115.4° | 119.9° |
| C37 | C30 | C31 | 125.3° | 119.9° |
| C30 | C37 | H20 | 105.6° | 109.5° |
| C30 | C37 | H21 | 105.7° | 109.5° |
| C3 | C5 | C11 | 110.0° | 109.5° |
| C5 | C3 | N1 | 110.5° | 109.5° |
| C5 | C3 | C15 | 111.8° | 109.5° |
| C3 | C5 | H2 | 108.0° | 109.5° |
| C5 | C3 | H8 | 107.4° | 109.5° |
| C11 | C5 | H2 | 108.1° | 109.5° |
| C5 | C11 | H9 | 109.5° | 109.4° |
| C5 | C11 | H10 | 109.5° | 109.4° |
| C5 | C11 | H11 | 109.4° | 109.4° |
| C28 | C30 | C31 | 118.3° | 120.1° |
| C30 | C28 | C27 | 120.2° | 119.9° |
| C30 | C28 | H6 | 119.9° | 120.0° |
| C30 | C31 | C33 | 119.6° | 120.1° |
| C30 | C31 | H19 | 120.2° | 120.0° |
| C28 | C27 | N25 | 116.9° | 120.1° |
| C28 | C27 | C35 | 120.7° | 119.8° |
| C27 | C28 | H6 | 119.9° | 120.1° |
| C3 | N1 | C19 | 125.9° | 120.0° |
| N1 | C3 | C15 | 111.1° | 109.5° |
| C3 | N1 | H1 | 105.2° | 120.0° |
| N1 | C3 | H8 | 108.3° | 109.5° |
| N1 | C19 | N24 | 117.8° | 118.6° |
| N1 | C19 | N20 | 119.9° | 118.6° |
| C19 | N1 | H1 | 105.2° | 120.0° |
| C3 | C15 | O16 | 116.2° | 120.0° |
| C3 | C15 | O17 | 115.9° | 120.0° |
| C15 | C3 | H8 | 107.6° | 109.4° |
| C31 | C33 | C35 | 120.5° | 120.1° |
| C31 | C33 | H18 | 119.7° | 120.0° |
| C33 | C31 | H19 | 120.2° | 119.9° |
| N24 | C19 | N20 | 122.2° | 122.8° |
| C19 | N24 | C23 | 118.7° | 121.4° |
| C19 | N20 | C21 | 120.7° | 120.4° |
| N24 | C23 | N25 | 119.0° | 120.8° |
| N24 | C23 | C22 | 119.9° | 118.3° |
| N25 | C27 | C35 | 122.4° | 120.1° |
| C27 | N25 | C23 | 134.5° | 120.0° |
| C27 | N25 | H16 | 112.8° | 120.0° |
| C27 | C35 | C33 | 119.8° | 120.0° |
| C27 | C35 | H17 | 120.1° | 120.0° |
| N25 | C23 | C22 | 121.1° | 120.9° |
| C23 | N25 | H16 | 112.8° | 120.0° |
| N20 | C21 | C22 | 120.8° | 118.8° |
| N20 | C21 | C49 | 117.2° | 121.9° |
| C23 | C22 | C21 | 117.5° | 118.3° |
| C23 | C22 | C43 | 123.4° | 122.0° |
| C33 | C35 | H17 | 120.1° | 120.0° |
| C35 | C33 | H18 | 119.7° | 120.0° |
| C22 | C21 | C49 | 121.9° | 119.3° |
| C21 | C22 | C43 | 118.9° | 119.7° |
| C21 | C49 | C47 | 118.1° | 119.6° |
| C21 | C49 | H15 | 120.9° | 120.3° |
| C22 | C43 | C45 | 118.2° | 119.6° |
| C22 | C43 | H12 | 120.9° | 120.3° |
| C49 | C47 | C45 | 119.4° | 121.0° |
| C49 | C47 | H14 | 120.3° | 119.5° |
| C47 | C49 | H15 | 120.9° | 120.1° |
| C43 | C45 | C47 | 122.5° | 120.9° |
| C45 | C43 | H12 | 120.9° | 120.2° |
| C43 | C45 | H13 | 118.8° | 119.6° |
| C47 | C45 | H13 | 118.7° | 119.6° |
| C45 | C47 | H14 | 120.3° | 119.5° |
| O16 | C15 | O17 | 127.9° | 120.0° |
| C15 | O17 | H7 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H3 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H20 | C37 | H21 | 109.5° | 109.5° |
| H22 | N40 | H23 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C5 | C3 | C11 | 124.6° | 120.0° |
| C7 | C5 | C3 | H2 | 117.7° | 120.0° |
| C7 | C5 | C11 | H2 | 119.4° | 120.0° |
| C7 | C5 | C3 | N1 | 58.6° | 175.0° |
| C7 | C5 | C3 | C15 | 177.1° | 65.0° |
| C5 | C7 | H3 | H4 | 120.0° | 120.0° |
| C5 | C7 | H3 | H5 | 120.0° | 120.0° |
| C5 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C5 | C3 | H8 | 59.4° | 55.0° |
| C7 | C5 | C11 | H9 | 180.0° | 60.0° |
| C7 | C5 | C11 | H10 | 60.0° | 60.0° |
| C7 | C5 | C11 | H11 | 60.0° | 180.0° |
| N40 | C37 | C30 | H20 | 122.0° | 120.0° |
| N40 | C37 | C30 | H21 | 122.0° | 120.0° |
| N40 | C37 | C30 | C28 | 146.3° | 90.0° |
| N40 | C37 | C30 | C31 | 22.5° | 89.5° |
| N40 | C37 | H20 | H21 | 113.3° | 120.0° |
| C37 | N40 | H22 | H23 | 120.0° | 123.9° |
| C37 | C30 | C28 | C31 | 169.7° | 179.5° |
| C37 | C30 | C28 | C27 | 177.5° | 180.0° |
| C37 | C30 | C31 | C33 | 179.7° | 180.0° |
| C37 | C30 | C28 | H6 | 2.5° | 0.3° |
| C37 | C30 | C31 | H19 | 0.4° | 0.2° |
| C30 | C37 | H20 | H21 | 113.3° | 120.0° |
| C30 | C37 | N40 | H22 | 180.0° | 56.0° |
| C30 | C37 | N40 | H23 | 60.0° | 180.0° |
| C3 | C5 | C11 | H2 | 117.7° | 120.0° |
| C5 | C3 | N1 | C15 | 124.7° | 120.0° |
| C5 | C3 | N1 | H8 | 117.4° | 120.0° |
| C5 | C3 | N1 | C19 | 173.9° | 155.0° |
| C5 | C3 | C15 | H8 | 117.7° | 120.0° |
| C5 | C3 | C15 | O16 | 87.2° | 120.0° |
| C5 | C3 | C15 | O17 | 93.2° | 59.9° |
| C5 | C3 | N1 | H1 | 63.9° | 25.3° |
| C3 | C5 | C7 | H3 | 180.0° | 60.1° |
| C3 | C5 | C7 | H4 | 60.0° | 180.0° |
| C3 | C5 | C7 | H5 | 60.0° | 60.0° |
| C3 | C5 | C11 | H9 | 57.0° | 60.0° |
| C3 | C5 | C11 | H10 | 177.1° | 180.0° |
| C3 | C5 | C11 | H11 | 63.0° | 60.0° |
| C11 | C5 | C3 | N1 | 66.0° | 65.0° |
| C11 | C5 | C3 | C15 | 58.3° | 55.0° |
| C11 | C5 | C7 | H3 | 57.0° | 179.9° |
| C11 | C5 | C7 | H4 | 177.0° | 60.0° |
| C11 | C5 | C7 | H5 | 63.0° | 60.0° |
| C11 | C5 | C3 | H8 | 176.0° | 175.0° |
| C5 | C11 | H9 | H10 | 120.0° | 120.0° |
| C5 | C11 | H9 | H11 | 120.0° | 119.9° |
| C5 | C11 | H10 | H11 | 120.0° | 120.0° |
| C30 | C28 | C27 | H6 | 180.0° | 179.7° |
| C28 | C30 | C31 | C33 | 11.1° | 0.5° |
| C30 | C28 | C27 | N25 | 178.4° | 179.8° |
| C30 | C28 | C27 | C35 | 2.0° | 0.3° |
| C28 | C30 | C31 | H19 | 168.9° | 179.7° |
| C28 | C30 | C37 | H20 | 91.6° | 150.0° |
| C28 | C30 | C37 | H21 | 24.4° | 30.0° |
| C31 | C30 | C28 | C27 | 7.8° | 0.5° |
| C30 | C31 | C33 | H19 | 180.0° | 179.8° |
| C30 | C31 | C33 | C35 | 8.9° | 0.2° |
| C31 | C30 | C28 | H6 | 172.2° | 179.8° |
| C30 | C31 | C33 | H18 | 171.1° | 179.7° |
| C31 | C30 | C37 | H20 | 99.5° | 30.4° |
| C31 | C30 | C37 | H21 | 144.5° | 150.5° |
| C28 | C27 | N25 | C35 | 179.6° | 180.0° |
| C28 | C27 | N25 | C23 | 159.0° | 147.2° |
| C28 | C27 | C35 | C33 | 0.4° | 0.0° |
| C28 | C27 | N25 | H16 | 20.9° | 32.8° |
| C28 | C27 | C35 | H17 | 179.6° | 179.9° |
| C3 | N1 | C19 | H1 | 122.2° | 179.7° |
| N1 | C3 | C15 | H8 | 118.4° | 120.0° |
| C3 | N1 | C19 | N24 | 10.4° | 180.0° |
| C3 | N1 | C19 | N20 | 164.8° | 0.7° |
| N1 | C3 | C15 | O16 | 148.9° | 0.0° |
| N1 | C3 | C15 | O17 | 30.8° | 180.0° |
| N1 | C3 | C5 | H2 | 176.3° | 55.0° |
| C19 | N1 | C3 | C15 | 61.5° | 85.0° |
| N1 | C19 | N24 | N20 | 175.1° | 179.3° |
| N1 | C19 | N24 | C23 | 176.2° | 180.0° |
| N1 | C19 | N20 | C21 | 178.5° | 179.8° |
| C19 | N1 | C3 | H8 | 56.5° | 35.0° |
| C3 | C15 | O16 | O17 | 179.6° | 179.9° |
| C15 | C3 | N1 | H1 | 60.7° | 94.7° |
| C15 | C3 | C5 | H2 | 59.4° | 175.1° |
| C3 | C15 | O17 | H7 | 179.5° | 180.0° |
| C31 | C33 | C35 | C27 | 3.0° | 0.0° |
| C31 | C33 | C35 | H18 | 180.0° | 179.9° |
| C31 | C33 | C35 | H17 | 177.0° | 179.9° |
| C19 | N24 | C23 | N25 | 176.1° | 179.5° |
| N24 | C19 | N20 | C21 | 3.5° | 0.5° |
| C19 | N24 | C23 | C22 | 0.9° | 0.4° |
| N24 | C19 | N1 | H1 | 132.6° | 0.4° |
| N20 | C19 | N24 | C23 | 1.1° | 0.7° |
| C19 | N20 | C21 | C22 | 5.6° | 0.0° |
| C19 | N20 | C21 | C49 | 173.7° | 179.8° |
| N20 | C19 | N1 | H1 | 42.6° | 179.0° |
| N24 | C23 | N25 | C27 | 9.5° | 5.7° |
| N24 | C23 | N25 | C22 | 176.9° | 179.9° |
| N24 | C23 | C22 | C21 | 2.9° | 0.0° |
| N24 | C23 | C22 | C43 | 178.7° | 179.9° |
| N24 | C23 | N25 | H16 | 170.5° | 174.4° |
| C27 | N25 | C23 | H16 | 180.0° | 180.0° |
| C27 | N25 | C23 | C22 | 173.6° | 174.4° |
| N25 | C27 | C35 | C33 | 179.1° | 180.0° |
| N25 | C27 | C28 | H6 | 1.6° | 0.1° |
| N25 | C27 | C35 | H17 | 0.9° | 0.1° |
| C35 | C27 | N25 | C23 | 21.4° | 32.8° |
| C27 | C35 | C33 | H17 | 180.0° | 179.9° |
| C35 | C27 | C28 | H6 | 177.9° | 180.0° |
| C35 | C27 | N25 | H16 | 158.6° | 147.1° |
| C27 | C35 | C33 | H18 | 177.0° | 180.0° |
| N25 | C23 | C22 | C21 | 174.0° | 179.9° |
| N25 | C23 | C22 | C43 | 1.8° | 0.0° |
| N20 | C21 | C22 | C23 | 5.2° | 0.2° |
| N20 | C21 | C22 | C49 | 179.3° | 179.8° |
| N20 | C21 | C22 | C43 | 178.8° | 179.7° |
| N20 | C21 | C49 | C47 | 176.8° | 179.7° |
| N20 | C21 | C49 | H15 | 3.2° | 0.3° |
| C23 | C22 | C21 | C43 | 176.0° | 179.9° |
| C23 | C22 | C21 | C49 | 174.1° | 180.0° |
| C23 | C22 | C43 | C45 | 178.7° | 180.0° |
| C23 | C22 | C43 | H12 | 1.3° | 0.1° |
| C22 | C23 | N25 | H16 | 6.4° | 5.5° |
| C35 | C33 | C31 | H19 | 171.1° | 180.0° |
| C22 | C21 | C49 | C47 | 3.8° | 0.0° |
| C21 | C22 | C43 | C45 | 5.6° | 0.1° |
| C21 | C22 | C43 | H12 | 174.5° | 180.0° |
| C22 | C21 | C49 | H15 | 176.2° | 180.0° |
| C49 | C21 | C22 | C43 | 1.9° | 0.1° |
| C21 | C49 | C47 | H15 | 180.0° | 180.0° |
| C21 | C49 | C47 | C45 | 1.8° | 0.0° |
| C21 | C49 | C47 | H14 | 178.2° | 180.0° |
| C22 | C43 | C45 | H12 | 180.0° | 179.9° |
| C22 | C43 | C45 | C47 | 11.5° | 0.0° |
| C22 | C43 | C45 | H13 | 168.5° | 179.9° |
| C49 | C47 | C45 | C43 | 9.7° | 0.0° |
| C49 | C47 | C45 | H14 | 180.0° | 180.0° |
| C49 | C47 | C45 | H13 | 170.3° | 180.0° |
| C43 | C45 | C47 | H13 | 180.0° | 180.0° |
| C43 | C45 | C47 | H14 | 170.3° | 180.0° |
| C47 | C45 | C43 | H12 | 168.5° | 179.9° |
| C45 | C47 | C49 | H15 | 178.2° | 180.0° |
| O16 | C15 | O17 | H7 | 0.0° | 0.1° |
| O16 | C15 | C3 | H8 | 30.4° | 120.0° |
| O17 | C15 | C3 | H8 | 149.2° | 60.0° |
| H1 | N1 | C3 | H8 | 178.6° | 145.3° |
| H2 | C5 | C7 | H3 | 62.4° | 59.9° |
| H2 | C5 | C7 | H4 | 57.6° | 60.0° |
| H2 | C5 | C7 | H5 | 177.6° | 180.0° |
| H2 | C5 | C3 | H8 | 58.3° | 65.0° |
| H2 | C5 | C11 | H9 | 60.6° | 180.0° |
| H2 | C5 | C11 | H10 | 59.4° | 60.0° |
| H2 | C5 | C11 | H11 | 179.4° | 60.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C43 | C45 | H13 | 11.5° | 0.0° |
| H13 | C45 | C47 | H14 | 9.7° | 0.0° |
| H14 | C47 | C49 | H15 | 1.8° | 0.0° |
| H17 | C35 | C33 | H18 | 3.0° | 0.1° |
| H18 | C33 | C31 | H19 | 8.9° | 0.1° |
| H20 | C37 | N40 | H22 | 58.0° | 64.0° |
| H20 | C37 | N40 | H23 | 62.0° | 60.0° |
| H21 | C37 | N40 | H22 | 58.0° | 176.0° |
| H21 | C37 | N40 | H23 | 178.0° | 60.0° |
