E3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O6 | doub | 1.21Å | 1.26Å | |
| C1 | O7 | sing | 1.34Å | 1.26Å | |
| C6 | N1 | sing | 1.35Å | 1.44Å | |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | C6 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | C5 | sing | 1.35Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.49Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| C12 | C19 | sing | 1.48Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C36 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.48Å | Aromatic |
| C15 | C37 | sing | 1.48Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | C17 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.50Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | doub | 1.39Å | 1.49Å | Aromatic |
| C37 | C42 | sing | 1.39Å | 1.37Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.36Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.50Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.38Å | 1.36Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C41 | doub | 1.38Å | 1.49Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O6 | 120.8° | 120.0° |
| C2 | C1 | O7 | 120.2° | 120.0° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| C1 | C2 | H2A | 109.1° | 109.4° |
| O6 | C1 | O7 | 119.0° | 120.0° |
| C1 | O7 | HO7 | 109.5° | 117.0° |
| C6 | N1 | C4 | 120.2° | 120.0° |
| C6 | N1 | HN1 | 119.9° | 119.9° |
| N1 | C6 | O2 | 118.9° | 120.0° |
| N1 | C6 | C7 | 120.6° | 120.0° |
| C4 | N1 | HN1 | 119.9° | 120.0° |
| N1 | C4 | C3 | 110.1° | 109.5° |
| N1 | C4 | C5 | 109.3° | 109.5° |
| N1 | C4 | H4 | 109.5° | 109.4° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C3 | C2 | H2A | 109.1° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| H2 | C2 | H2A | 109.8° | 109.5° |
| O2 | C6 | C7 | 120.4° | 120.0° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.4° |
| C3 | C4 | C5 | 110.6° | 109.5° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| H3 | C3 | H3A | 110.1° | 109.4° |
| C5 | N3 | HN3 | 120.0° | 119.9° |
| C5 | N3 | HN3A | 120.0° | 120.0° |
| N3 | C5 | C4 | 120.1° | 120.0° |
| N3 | C5 | O5 | 119.3° | 120.0° |
| HN3 | N3 | HN3A | 120.0° | 120.1° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C4 | C5 | O5 | 120.5° | 120.0° |
| C6 | C7 | C8 | 104.5° | 109.4° |
| C6 | C7 | H7 | 111.1° | 109.5° |
| C6 | C7 | H7A | 111.1° | 109.5° |
| C8 | C7 | H7 | 111.2° | 109.5° |
| C8 | C7 | H7A | 111.2° | 109.4° |
| C7 | C8 | C9 | 108.9° | 109.5° |
| C7 | C8 | H8 | 109.6° | 109.5° |
| C7 | C8 | H8A | 109.7° | 109.5° |
| H7 | C7 | H7A | 107.7° | 109.5° |
| C9 | C8 | H8 | 109.7° | 109.4° |
| C9 | C8 | H8A | 109.7° | 109.4° |
| C8 | C9 | C10 | 118.6° | 119.9° |
| C8 | C9 | C14 | 121.3° | 119.9° |
| H8 | C8 | H8A | 109.3° | 109.5° |
| C10 | C9 | C14 | 120.1° | 120.2° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C9 | C14 | C13 | 118.8° | 120.1° |
| C9 | C14 | H14 | 120.6° | 119.9° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.1° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | C13 | 120.6° | 119.7° |
| C11 | C12 | C19 | 118.7° | 120.1° |
| C13 | C12 | C19 | 120.7° | 120.2° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C12 | C19 | C17 | 118.4° | 120.0° |
| C12 | C19 | C35 | 120.9° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.1° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C36 | C15 | C16 | 121.1° | 120.0° |
| C36 | C15 | C37 | 121.0° | 120.0° |
| C15 | C36 | C35 | 118.9° | 120.0° |
| C15 | C36 | H36 | 120.6° | 120.0° |
| C16 | C15 | C37 | 117.9° | 119.9° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.0° | 120.1° |
| C15 | C37 | C38 | 121.2° | 120.1° |
| C15 | C37 | C42 | 117.4° | 120.1° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C19 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C19 | C17 | H17 | 120.2° | 120.0° |
| C17 | C19 | C35 | 120.7° | 120.0° |
| C19 | C35 | C36 | 119.8° | 120.0° |
| C19 | C35 | H35 | 120.1° | 120.0° |
| C36 | C35 | H35 | 120.1° | 120.0° |
| C35 | C36 | H36 | 120.5° | 120.0° |
| C38 | C37 | C42 | 121.4° | 119.8° |
| C37 | C38 | C39 | 118.8° | 119.9° |
| C37 | C38 | H38 | 120.6° | 120.1° |
| C37 | C42 | C41 | 119.6° | 119.9° |
| C37 | C42 | H42 | 120.2° | 120.1° |
| C39 | C38 | H38 | 120.6° | 120.0° |
| C38 | C39 | C40 | 120.0° | 120.1° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| C40 | C39 | H39 | 120.0° | 119.9° |
| C39 | C40 | C41 | 120.9° | 120.2° |
| C39 | C40 | H40 | 119.5° | 119.9° |
| C41 | C40 | H40 | 119.5° | 119.9° |
| C40 | C41 | C42 | 119.2° | 120.1° |
| C40 | C41 | H41 | 120.4° | 119.9° |
| C42 | C41 | H41 | 120.4° | 120.0° |
| C41 | C42 | H42 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O6 | O7 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.6° | 120.0° |
| C1 | C2 | C3 | C4 | 92.1° | 180.0° |
| C1 | C2 | C3 | H3 | 147.9° | 60.0° |
| C1 | C2 | C3 | H3A | 27.9° | 60.0° |
| C2 | C1 | O7 | HO7 | 179.5° | 179.7° |
| O6 | C1 | C2 | C3 | 166.4° | 0.0° |
| O6 | C1 | C2 | H2 | 46.4° | 120.0° |
| O6 | C1 | C2 | H2A | 73.6° | 120.0° |
| O6 | C1 | O7 | HO7 | 0.0° | 0.0° |
| O7 | C1 | C2 | C3 | 14.1° | 179.7° |
| O7 | C1 | C2 | H2 | 134.1° | 60.3° |
| O7 | C1 | C2 | H2A | 105.9° | 59.7° |
| C6 | N1 | C4 | HN1 | 180.0° | 179.9° |
| N1 | C6 | O2 | C7 | 178.3° | 180.0° |
| C6 | N1 | C4 | C3 | 126.6° | 155.0° |
| C6 | N1 | C4 | C5 | 111.8° | 84.9° |
| C6 | N1 | C4 | H4 | 7.6° | 35.0° |
| N1 | C6 | C7 | C8 | 94.0° | 180.0° |
| N1 | C6 | C7 | H7 | 146.0° | 60.0° |
| N1 | C6 | C7 | H7A | 26.0° | 60.0° |
| N1 | C4 | C3 | C2 | 69.0° | 65.0° |
| C4 | N1 | C6 | O2 | 0.4° | 0.0° |
| N1 | C4 | C3 | C5 | 120.9° | 120.0° |
| N1 | C4 | C3 | H4 | 119.7° | 119.9° |
| N1 | C4 | C3 | H3 | 171.0° | 175.0° |
| N1 | C4 | C3 | H3A | 51.0° | 55.1° |
| N1 | C4 | C5 | N3 | 33.4° | 180.0° |
| N1 | C4 | C5 | H4 | 119.7° | 119.9° |
| N1 | C4 | C5 | O5 | 146.8° | 0.0° |
| C4 | N1 | C6 | C7 | 178.7° | 180.0° |
| HN1 | N1 | C6 | O2 | 179.6° | 179.9° |
| HN1 | N1 | C4 | C3 | 53.5° | 25.1° |
| HN1 | N1 | C4 | C5 | 68.2° | 95.0° |
| HN1 | N1 | C4 | H4 | 172.4° | 145.0° |
| HN1 | N1 | C6 | C7 | 1.3° | 0.1° |
| C3 | C2 | H2 | H2A | 119.5° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 119.2° | 120.0° |
| C2 | C3 | C4 | C5 | 170.1° | 175.0° |
| C2 | C3 | C4 | H4 | 50.7° | 55.0° |
| H2 | C2 | C3 | C4 | 28.0° | 60.0° |
| H2 | C2 | C3 | H3 | 92.0° | 180.0° |
| H2 | C2 | C3 | H3A | 148.0° | 60.0° |
| H2A | C2 | C3 | C4 | 147.9° | 60.0° |
| H2A | C2 | C3 | H3 | 28.0° | 60.0° |
| H2A | C2 | C3 | H3A | 92.0° | 180.0° |
| O2 | C6 | C7 | C8 | 84.3° | 0.0° |
| O2 | C6 | C7 | H7 | 35.7° | 120.0° |
| O2 | C6 | C7 | H7A | 155.7° | 120.0° |
| C4 | C3 | H3 | H3A | 119.2° | 119.9° |
| C3 | C4 | C5 | N3 | 154.8° | 60.0° |
| C3 | C4 | C5 | H4 | 118.9° | 120.0° |
| C3 | C4 | C5 | O5 | 25.5° | 120.0° |
| H3 | C3 | C4 | C5 | 50.1° | 54.9° |
| H3 | C3 | C4 | H4 | 69.3° | 65.1° |
| H3A | C3 | C4 | C5 | 69.9° | 65.0° |
| H3A | C3 | C4 | H4 | 170.7° | 175.0° |
| C5 | N3 | HN3 | HN3A | 180.0° | 180.0° |
| N3 | C5 | C4 | O5 | 179.8° | 180.0° |
| N3 | C5 | C4 | H4 | 86.3° | 60.0° |
| HN3 | N3 | C5 | C4 | 179.8° | 0.0° |
| HN3 | N3 | C5 | O5 | 0.0° | 180.0° |
| HN3A | N3 | C5 | C4 | 0.2° | 180.0° |
| HN3A | N3 | C5 | O5 | 180.0° | 0.0° |
| H4 | C4 | C5 | O5 | 93.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 122.0° | 120.1° |
| C6 | C7 | C8 | C9 | 168.8° | 180.0° |
| C6 | C7 | C8 | H8 | 48.8° | 60.0° |
| C6 | C7 | C8 | H8A | 71.2° | 60.0° |
| C8 | C7 | H7 | H7A | 122.0° | 119.9° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 114.7° | 89.7° |
| C7 | C8 | C9 | C14 | 65.3° | 89.9° |
| H7 | C7 | C8 | C9 | 71.2° | 60.0° |
| H7 | C7 | C8 | H8 | 168.8° | 180.0° |
| H7 | C7 | C8 | H8A | 48.8° | 60.0° |
| H7A | C7 | C8 | C9 | 48.8° | 60.0° |
| H7A | C7 | C8 | H8 | 71.2° | 60.0° |
| H7A | C7 | C8 | H8A | 168.8° | 180.0° |
| C9 | C8 | H8 | H8A | 120.3° | 119.9° |
| C8 | C9 | C10 | C14 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 0.4° | 0.2° |
| C8 | C9 | C14 | C13 | 179.9° | 179.8° |
| C8 | C9 | C14 | H14 | 0.1° | 0.2° |
| H8 | C8 | C9 | C10 | 125.4° | 150.3° |
| H8 | C8 | C9 | C14 | 54.7° | 30.1° |
| H8A | C8 | C9 | C10 | 5.3° | 30.4° |
| H8A | C8 | C9 | C14 | 174.7° | 150.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.3° | 0.1° |
| C9 | C10 | C11 | H11 | 178.7° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C10 | C9 | C14 | H14 | 179.9° | 179.7° |
| C14 | C9 | C10 | C11 | 0.4° | 0.4° |
| C14 | C9 | C10 | H10 | 179.6° | 179.7° |
| C9 | C14 | C13 | C12 | 0.2° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.6° |
| C9 | C14 | C13 | H13 | 179.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.5° | 0.0° |
| C10 | C11 | C12 | C19 | 179.7° | 180.0° |
| H10 | C10 | C11 | C12 | 178.7° | 179.9° |
| H10 | C10 | C11 | H11 | 1.3° | 0.1° |
| C11 | C12 | C13 | C19 | 178.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.2° |
| C11 | C12 | C13 | H13 | 179.0° | 180.0° |
| C11 | C12 | C19 | C17 | 170.3° | 180.0° |
| C11 | C12 | C19 | C35 | 9.2° | 0.0° |
| H11 | C11 | C12 | C13 | 178.5° | 180.0° |
| H11 | C11 | C12 | C19 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C12 | C19 | C17 | 8.4° | 0.0° |
| C13 | C12 | C19 | C35 | 172.1° | 180.0° |
| C19 | C12 | C13 | C14 | 179.7° | 179.7° |
| C19 | C12 | C13 | H13 | 0.3° | 0.0° |
| C12 | C19 | C17 | C16 | 179.6° | 180.0° |
| C12 | C19 | C17 | C35 | 179.5° | 180.0° |
| C12 | C19 | C17 | H17 | 0.4° | 0.0° |
| C12 | C19 | C35 | C36 | 179.1° | 179.8° |
| C12 | C19 | C35 | H35 | 0.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C36 | C15 | C16 | C37 | 177.8° | 179.7° |
| C36 | C15 | C16 | C17 | 0.8° | 0.3° |
| C36 | C15 | C16 | H16 | 179.2° | 179.8° |
| C15 | C36 | C35 | C19 | 1.0° | 0.5° |
| C15 | C36 | C35 | H36 | 180.0° | 179.5° |
| C15 | C36 | C35 | H35 | 179.0° | 179.7° |
| C36 | C15 | C37 | C38 | 31.3° | 180.0° |
| C36 | C15 | C37 | C42 | 146.4° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C15 | C36 | C35 | 1.2° | 0.5° |
| C16 | C15 | C36 | H36 | 178.8° | 179.9° |
| C16 | C15 | C37 | C38 | 150.9° | 0.3° |
| C16 | C15 | C37 | C42 | 31.4° | 180.0° |
| C37 | C15 | C16 | C17 | 178.6° | 180.0° |
| C37 | C15 | C16 | H16 | 1.4° | 0.1° |
| C37 | C15 | C36 | C35 | 178.9° | 179.8° |
| C37 | C15 | C36 | H36 | 1.1° | 0.2° |
| C15 | C37 | C38 | C42 | 177.6° | 179.7° |
| C15 | C37 | C38 | C39 | 178.9° | 180.0° |
| C15 | C37 | C38 | H38 | 1.1° | 0.0° |
| C15 | C37 | C42 | C41 | 178.8° | 179.7° |
| C15 | C37 | C42 | H42 | 1.3° | 0.0° |
| C16 | C17 | C19 | H17 | 180.0° | 180.0° |
| C16 | C17 | C19 | C35 | 0.1° | 0.0° |
| H16 | C16 | C17 | C19 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C19 | C35 | C36 | 0.4° | 0.2° |
| C17 | C19 | C35 | H35 | 179.7° | 180.0° |
| H17 | C17 | C19 | C35 | 179.9° | 180.0° |
| C19 | C35 | C36 | H35 | 180.0° | 179.8° |
| C19 | C35 | C36 | H36 | 179.0° | 180.0° |
| H35 | C35 | C36 | H36 | 1.0° | 0.2° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.7° | 0.0° |
| C37 | C38 | C39 | H39 | 179.3° | 180.0° |
| C38 | C37 | C42 | C41 | 1.0° | 0.6° |
| C38 | C37 | C42 | H42 | 179.0° | 179.8° |
| C42 | C37 | C38 | C39 | 1.3° | 0.2° |
| C42 | C37 | C38 | H38 | 178.7° | 179.8° |
| C37 | C42 | C41 | C40 | 0.3° | 0.6° |
| C37 | C42 | C41 | H42 | 180.0° | 179.7° |
| C37 | C42 | C41 | H41 | 179.8° | 179.7° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.0° | 0.0° |
| C38 | C39 | C40 | H40 | 180.0° | 180.0° |
| H38 | C38 | C39 | C40 | 179.3° | 180.0° |
| H38 | C38 | C39 | H39 | 0.7° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.3° | 0.3° |
| C39 | C40 | C41 | H41 | 179.7° | 180.0° |
| H39 | C39 | C40 | C41 | 180.0° | 180.0° |
| H39 | C39 | C40 | H40 | 0.0° | 0.0° |
| C40 | C41 | C42 | H41 | 180.0° | 179.7° |
| C40 | C41 | C42 | H42 | 179.8° | 179.7° |
| H40 | C40 | C41 | C42 | 179.7° | 179.7° |
| H40 | C40 | C41 | H41 | 0.3° | 0.0° |
| H41 | C41 | C42 | H42 | 0.2° | 0.1° |
