ER6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| O2 | C17 | doub | 1.21Å | 1.21Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.53Å | |
| C17 | O1 | sing | 1.34Å | 1.21Å | |
| C11 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| N2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.34Å | |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 110.4° | 109.3° |
| C13 | C14 | C15 | 111.7° | 109.5° |
| C13 | C14 | H2 | 108.9° | 109.5° |
| C13 | C14 | H3 | 108.9° | 109.5° |
| C14 | C13 | H9 | 109.2° | 109.5° |
| C14 | C13 | H10 | 109.2° | 109.6° |
| C13 | C12 | N3 | 110.0° | 108.8° |
| C13 | C12 | H7 | 109.3° | 109.6° |
| C13 | C12 | H8 | 109.3° | 109.7° |
| C12 | C13 | H9 | 109.2° | 109.5° |
| C12 | C13 | H10 | 109.2° | 109.5° |
| O2 | C17 | C15 | 118.7° | 120.0° |
| O2 | C17 | O1 | 123.2° | 120.0° |
| C14 | C15 | C17 | 112.9° | 109.5° |
| C14 | C15 | C16 | 109.6° | 109.3° |
| C15 | C14 | H2 | 108.9° | 109.5° |
| C15 | C14 | H3 | 108.9° | 109.5° |
| C14 | C15 | H13 | 108.0° | 109.5° |
| C12 | N3 | C7 | 126.9° | 120.6° |
| C12 | N3 | C16 | 112.2° | 118.8° |
| N3 | C12 | H7 | 109.4° | 109.6° |
| N3 | C12 | H8 | 109.4° | 109.6° |
| C9 | C10 | C11 | 108.5° | 108.0° |
| C10 | C9 | C8 | 108.1° | 107.0° |
| C10 | C9 | H5 | 126.0° | 126.5° |
| C9 | C10 | H6 | 125.8° | 126.0° |
| C10 | C11 | N2 | 109.1° | 108.9° |
| C10 | C11 | H4 | 125.4° | 125.6° |
| C11 | C10 | H6 | 125.7° | 126.0° |
| C9 | C8 | N2 | 106.3° | 107.6° |
| C9 | C8 | C7 | 134.4° | 133.1° |
| C8 | C9 | H5 | 125.9° | 126.4° |
| C15 | C17 | O1 | 118.2° | 120.0° |
| C17 | C15 | C16 | 109.9° | 109.5° |
| C17 | C15 | H13 | 108.1° | 109.5° |
| C17 | O1 | H17 | 109.5° | 117.0° |
| C11 | N2 | C8 | 108.0° | 108.5° |
| C11 | N2 | C6 | 131.4° | 132.8° |
| N2 | C11 | H4 | 125.5° | 125.5° |
| N2 | C8 | C7 | 119.3° | 119.2° |
| C8 | N2 | C6 | 120.6° | 118.7° |
| C8 | C7 | N3 | 122.5° | 120.0° |
| C8 | C7 | N1 | 120.1° | 120.0° |
| C15 | C16 | N3 | 109.3° | 108.8° |
| C16 | C15 | H13 | 108.2° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.6° |
| C15 | C16 | H15 | 109.5° | 109.6° |
| N2 | C6 | C1 | 122.1° | 120.2° |
| N2 | C6 | C5 | 117.9° | 119.9° |
| C7 | N3 | C16 | 120.9° | 120.6° |
| N3 | C7 | N1 | 117.4° | 120.0° |
| N3 | C16 | H14 | 109.5° | 109.6° |
| N3 | C16 | H15 | 109.5° | 109.6° |
| C7 | N1 | C5 | 119.5° | 121.3° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C6 | C1 | C2 | 119.6° | 120.0° |
| C6 | C1 | H12 | 120.2° | 120.0° |
| C6 | C5 | N1 | 121.8° | 120.9° |
| C6 | C5 | C4 | 119.6° | 119.3° |
| C1 | C2 | C3 | 120.5° | 120.4° |
| C2 | C1 | H12 | 120.2° | 120.0° |
| C1 | C2 | H16 | 119.7° | 119.8° |
| N1 | C5 | C4 | 118.6° | 119.8° |
| C5 | C4 | C3 | 119.8° | 119.9° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.4° |
| C2 | C3 | H11 | 119.7° | 119.8° |
| C3 | C2 | H16 | 119.8° | 119.8° |
| C3 | C4 | H1 | 120.1° | 120.1° |
| C4 | C3 | H11 | 119.7° | 119.8° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H9 | 120.1° | 119.9° |
| C14 | C13 | C12 | H10 | 120.1° | 120.0° |
| C13 | C14 | C15 | H2 | 120.3° | 120.0° |
| C13 | C14 | C15 | H3 | 120.4° | 120.0° |
| C14 | C13 | C12 | N3 | 55.4° | 54.6° |
| C13 | C14 | C15 | C17 | 69.3° | 178.7° |
| C13 | C14 | C15 | C16 | 53.6° | 61.4° |
| C13 | C14 | H2 | H3 | 119.0° | 120.0° |
| C14 | C13 | C12 | H7 | 175.5° | 65.2° |
| C14 | C13 | C12 | H8 | 64.7° | 174.5° |
| C14 | C13 | H9 | H10 | 119.6° | 120.1° |
| C13 | C14 | C15 | H13 | 171.2° | 58.6° |
| C12 | C13 | C14 | C15 | 52.9° | 61.4° |
| C13 | C12 | N3 | H7 | 120.1° | 119.8° |
| C13 | C12 | N3 | H8 | 120.1° | 120.0° |
| C13 | C12 | N3 | C7 | 117.0° | 126.4° |
| C13 | C12 | N3 | C16 | 61.5° | 53.6° |
| C12 | C13 | C14 | H2 | 67.5° | 178.6° |
| C12 | C13 | C14 | H3 | 173.2° | 58.7° |
| C13 | C12 | H7 | H8 | 119.7° | 120.4° |
| C12 | C13 | H9 | H10 | 119.6° | 120.0° |
| O2 | C17 | C15 | C14 | 12.1° | 120.0° |
| O2 | C17 | C15 | O1 | 178.9° | 180.0° |
| O2 | C17 | C15 | C16 | 134.9° | 0.1° |
| O2 | C17 | C15 | H13 | 107.3° | 120.0° |
| O2 | C17 | O1 | H17 | 0.0° | 0.0° |
| C14 | C15 | C17 | C16 | 122.8° | 119.8° |
| C14 | C15 | C17 | H13 | 119.4° | 120.0° |
| C14 | C15 | C17 | O1 | 168.9° | 60.0° |
| C14 | C15 | C16 | H13 | 117.6° | 119.9° |
| C14 | C15 | C16 | N3 | 57.0° | 54.6° |
| C15 | C14 | H2 | H3 | 119.0° | 120.0° |
| C15 | C14 | C13 | H9 | 67.3° | 178.7° |
| C15 | C14 | C13 | H10 | 173.0° | 58.6° |
| C14 | C15 | C16 | H14 | 63.0° | 65.2° |
| C14 | C15 | C16 | H15 | 177.0° | 174.4° |
| C12 | N3 | C7 | C8 | 21.5° | 23.6° |
| C12 | N3 | C16 | C15 | 62.4° | 53.6° |
| C12 | N3 | C7 | C16 | 178.4° | 180.0° |
| C12 | N3 | C7 | N1 | 157.9° | 156.4° |
| N3 | C12 | H7 | H8 | 119.8° | 120.3° |
| N3 | C12 | C13 | H9 | 64.7° | 174.6° |
| N3 | C12 | C13 | H10 | 175.5° | 65.4° |
| C12 | N3 | C16 | H14 | 57.6° | 66.2° |
| C12 | N3 | C16 | H15 | 177.7° | 173.4° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.4° | 0.0° |
| C10 | C9 | C8 | N2 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 179.5° | 179.9° |
| C9 | C10 | C11 | H4 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | N2 | H4 | 180.0° | 180.0° |
| C10 | C11 | N2 | C8 | 0.1° | 0.0° |
| C10 | C11 | N2 | C6 | 179.2° | 180.0° |
| C11 | C10 | C9 | H5 | 179.5° | 180.0° |
| C9 | C8 | N2 | C11 | 0.2° | 0.0° |
| C9 | C8 | N2 | C7 | 179.2° | 179.9° |
| C9 | C8 | N2 | C6 | 179.1° | 180.0° |
| C9 | C8 | C7 | N3 | 9.2° | 0.1° |
| C9 | C8 | C7 | N1 | 171.4° | 180.0° |
| C8 | C9 | C10 | H6 | 179.6° | 179.9° |
| C17 | C15 | C16 | H13 | 117.8° | 120.1° |
| C17 | C15 | C16 | N3 | 67.6° | 174.6° |
| C17 | C15 | C14 | H2 | 170.3° | 58.7° |
| C17 | C15 | C14 | H3 | 51.0° | 61.3° |
| C17 | C15 | C16 | H14 | 172.4° | 54.8° |
| C17 | C15 | C16 | H15 | 52.3° | 65.6° |
| C15 | C17 | O1 | H17 | 178.9° | 180.0° |
| O1 | C17 | C15 | C16 | 46.2° | 179.8° |
| O1 | C17 | C15 | H13 | 71.6° | 60.0° |
| C11 | N2 | C8 | C6 | 179.2° | 180.0° |
| C11 | N2 | C8 | C7 | 179.4° | 179.9° |
| C11 | N2 | C6 | C1 | 4.3° | 0.0° |
| C11 | N2 | C6 | C5 | 175.4° | 180.0° |
| N2 | C11 | C10 | H6 | 179.7° | 179.9° |
| N2 | C8 | C7 | N3 | 171.9° | 180.0° |
| N2 | C8 | C7 | N1 | 7.6° | 0.0° |
| C8 | N2 | C6 | C1 | 176.7° | 180.0° |
| C8 | N2 | C6 | C5 | 3.6° | 0.0° |
| C8 | N2 | C11 | H4 | 179.9° | 180.0° |
| N2 | C8 | C9 | H5 | 179.6° | 180.0° |
| C7 | C8 | N2 | C6 | 0.2° | 0.1° |
| C8 | C7 | N3 | N1 | 179.5° | 180.0° |
| C8 | C7 | N3 | C16 | 160.1° | 156.4° |
| C8 | C7 | N1 | C5 | 10.9° | 0.0° |
| C7 | C8 | C9 | H5 | 0.5° | 0.1° |
| C15 | C16 | N3 | C7 | 116.3° | 126.4° |
| C15 | C16 | N3 | H14 | 120.0° | 119.8° |
| C15 | C16 | N3 | H15 | 120.0° | 119.8° |
| C16 | C15 | C14 | H2 | 66.7° | 178.6° |
| C16 | C15 | C14 | H3 | 174.0° | 58.7° |
| C15 | C16 | H14 | H15 | 120.1° | 120.3° |
| N2 | C6 | C1 | C5 | 179.7° | 179.9° |
| N2 | C6 | C1 | C2 | 179.7° | 179.7° |
| N2 | C6 | C5 | N1 | 0.3° | 0.0° |
| N2 | C6 | C5 | C4 | 179.6° | 180.0° |
| C6 | N2 | C11 | H4 | 0.8° | 0.0° |
| N2 | C6 | C1 | H12 | 0.3° | 0.1° |
| N3 | C7 | N1 | C5 | 168.6° | 180.0° |
| C7 | N3 | C12 | H7 | 3.1° | 113.8° |
| C7 | N3 | C12 | H8 | 122.9° | 6.4° |
| C7 | N3 | C16 | H14 | 123.8° | 113.8° |
| C7 | N3 | C16 | H15 | 3.7° | 6.6° |
| C16 | N3 | C7 | N1 | 20.5° | 23.6° |
| C16 | N3 | C12 | H7 | 178.4° | 66.2° |
| C16 | N3 | C12 | H8 | 58.5° | 173.6° |
| N3 | C16 | C15 | H13 | 174.6° | 65.3° |
| N3 | C16 | H14 | H15 | 120.1° | 120.4° |
| C7 | N1 | C5 | C6 | 7.1° | 0.0° |
| C7 | N1 | C5 | C4 | 173.1° | 180.0° |
| C6 | C1 | C2 | H12 | 180.0° | 179.8° |
| C1 | C6 | C5 | N1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | H16 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.2° |
| C6 | C5 | N1 | C4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C1 | H12 | 179.9° | 180.0° |
| C1 | C2 | C3 | H16 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H11 | 179.9° | 179.5° |
| N1 | C5 | C4 | C3 | 179.9° | 180.0° |
| N1 | C5 | C4 | H1 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H11 | 179.8° | 179.7° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.7° |
| C4 | C3 | C2 | H16 | 179.9° | 180.0° |
| H1 | C4 | C3 | H11 | 0.2° | 0.0° |
| H2 | C14 | C13 | H9 | 172.4° | 58.7° |
| H2 | C14 | C13 | H10 | 52.6° | 61.4° |
| H2 | C14 | C15 | H13 | 50.9° | 61.4° |
| H3 | C14 | C13 | H9 | 53.1° | 61.3° |
| H3 | C14 | C13 | H10 | 66.7° | 178.6° |
| H3 | C14 | C15 | H13 | 68.4° | 178.7° |
| H4 | C11 | C10 | H6 | 0.3° | 0.1° |
| H5 | C9 | C10 | H6 | 0.4° | 0.1° |
| H7 | C12 | C13 | H9 | 55.4° | 54.8° |
| H7 | C12 | C13 | H10 | 64.4° | 174.8° |
| H8 | C12 | C13 | H9 | 175.2° | 65.5° |
| H8 | C12 | C13 | H10 | 55.5° | 54.5° |
| H11 | C3 | C2 | H16 | 0.1° | 0.0° |
| H12 | C1 | C2 | H16 | 0.0° | 0.2° |
| H13 | C15 | C16 | H14 | 54.6° | 174.9° |
| H13 | C15 | C16 | H15 | 65.4° | 54.5° |
