5ER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O08 | C07 | doub | 1.22Å | 1.24Å | |
| C17 | C12 | doub | 1.40Å | 1.46Å | Aromatic |
| C17 | C09 | sing | 1.47Å | 1.46Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| O05 | C04 | sing | 1.35Å | 1.38Å | |
| C07 | C09 | sing | 1.47Å | 1.48Å | |
| C07 | C06 | sing | 1.47Å | 1.49Å | |
| C12 | N11 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C04 | C06 | doub | 1.35Å | 1.34Å | |
| C04 | C02 | sing | 1.48Å | 1.49Å | |
| N11 | C10 | sing | 1.35Å | 1.40Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | O01 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| O05 | H5 | sing | 0.97Å | 0.95Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 121.3° | 120.3° |
| C15 | C16 | C17 | 120.6° | 119.6° |
| C16 | C15 | H3 | 119.4° | 119.8° |
| C15 | C16 | H9 | 119.7° | 120.2° |
| C15 | C14 | C13 | 120.7° | 120.6° |
| C14 | C15 | H3 | 119.3° | 119.8° |
| C15 | C14 | H8 | 119.7° | 119.7° |
| C16 | C17 | C12 | 117.6° | 120.1° |
| C16 | C17 | C09 | 135.3° | 134.0° |
| C17 | C16 | H9 | 119.7° | 120.2° |
| C14 | C13 | C12 | 118.5° | 119.9° |
| C14 | C13 | H2 | 120.7° | 120.0° |
| C13 | C14 | H8 | 119.6° | 119.7° |
| O08 | C07 | C09 | 121.2° | 120.0° |
| O08 | C07 | C06 | 114.8° | 120.1° |
| C12 | C17 | C09 | 107.2° | 105.9° |
| C17 | C12 | C13 | 121.3° | 119.3° |
| C17 | C12 | N11 | 107.3° | 107.5° |
| C17 | C09 | C07 | 128.9° | 126.8° |
| C17 | C09 | C10 | 105.9° | 106.4° |
| C13 | C12 | N11 | 131.4° | 133.1° |
| C12 | C13 | H2 | 120.7° | 120.0° |
| O05 | C04 | C06 | 122.7° | 120.0° |
| O05 | C04 | C02 | 113.3° | 120.0° |
| C04 | O05 | H5 | 109.5° | 114.0° |
| C09 | C07 | C06 | 119.7° | 120.0° |
| C07 | C09 | C10 | 125.1° | 126.8° |
| C07 | C06 | C04 | 124.4° | 120.0° |
| C07 | C06 | H6 | 117.8° | 120.0° |
| C12 | N11 | C10 | 108.7° | 110.4° |
| C12 | N11 | H7 | 125.7° | 124.8° |
| C09 | C10 | N11 | 110.9° | 109.7° |
| C09 | C10 | H1 | 124.5° | 125.2° |
| C06 | C04 | C02 | 120.4° | 120.0° |
| C04 | C06 | H6 | 117.8° | 120.0° |
| C04 | C02 | O03 | 125.4° | 120.0° |
| C04 | C02 | O01 | 112.3° | 120.0° |
| N11 | C10 | H1 | 124.5° | 125.1° |
| C10 | N11 | H7 | 125.6° | 124.8° |
| O03 | C02 | O01 | 115.1° | 120.0° |
| C02 | O01 | H4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.1° |
| C15 | C16 | C17 | C09 | 179.8° | 179.9° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| C16 | C17 | C12 | C09 | 179.9° | 180.0° |
| C16 | C17 | C12 | C13 | 0.0° | 0.0° |
| C16 | C17 | C09 | C07 | 2.0° | 0.2° |
| C16 | C17 | C12 | N11 | 179.8° | 180.0° |
| C16 | C17 | C09 | C10 | 179.9° | 179.8° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 179.6° | 180.0° |
| C13 | C14 | C15 | H3 | 179.9° | 179.9° |
| O08 | C07 | C09 | C17 | 33.7° | 0.0° |
| O08 | C07 | C09 | C06 | 155.6° | 180.0° |
| O08 | C07 | C09 | C10 | 144.2° | 180.0° |
| O08 | C07 | C06 | C04 | 24.8° | 0.0° |
| O08 | C07 | C06 | H6 | 155.2° | 180.0° |
| C17 | C12 | C13 | N11 | 179.7° | 180.0° |
| C12 | C17 | C09 | C07 | 178.1° | 179.9° |
| C12 | C17 | C09 | C10 | 0.1° | 0.2° |
| C17 | C12 | N11 | C10 | 0.2° | 0.2° |
| C17 | C12 | C13 | H2 | 179.9° | 180.0° |
| C17 | C12 | N11 | H7 | 179.8° | 179.9° |
| C12 | C17 | C16 | H9 | 179.9° | 180.0° |
| C09 | C17 | C12 | C13 | 179.9° | 180.0° |
| C17 | C09 | C07 | C10 | 177.9° | 180.0° |
| C17 | C09 | C07 | C06 | 170.7° | 180.0° |
| C09 | C17 | C12 | N11 | 0.2° | 0.0° |
| C17 | C09 | C10 | N11 | 0.0° | 0.3° |
| C17 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C17 | C16 | H9 | 0.2° | 0.1° |
| C13 | C12 | N11 | C10 | 179.9° | 179.9° |
| C13 | C12 | N11 | H7 | 0.1° | 0.1° |
| C12 | C13 | C14 | H8 | 179.9° | 179.9° |
| O05 | C04 | C06 | C07 | 7.2° | 0.0° |
| O05 | C04 | C06 | C02 | 157.1° | 180.0° |
| O05 | C04 | C02 | O03 | 42.9° | 180.0° |
| O05 | C04 | C02 | O01 | 168.4° | 0.0° |
| O05 | C04 | C06 | H6 | 172.8° | 180.0° |
| C09 | C07 | C06 | C04 | 178.1° | 180.0° |
| C07 | C09 | C10 | N11 | 178.3° | 179.8° |
| C07 | C09 | C10 | H1 | 1.7° | 0.1° |
| C09 | C07 | C06 | H6 | 1.9° | 0.0° |
| C06 | C07 | C09 | C10 | 11.4° | 0.0° |
| C07 | C06 | C04 | H6 | 180.0° | 180.0° |
| C07 | C06 | C04 | C02 | 164.3° | 180.0° |
| C12 | N11 | C10 | C09 | 0.2° | 0.3° |
| C12 | N11 | C10 | H7 | 180.0° | 179.9° |
| C12 | N11 | C10 | H1 | 179.9° | 180.0° |
| N11 | C12 | C13 | H2 | 0.4° | 0.0° |
| C09 | C10 | N11 | H1 | 180.0° | 179.7° |
| C09 | C10 | N11 | H7 | 179.9° | 179.8° |
| C06 | C04 | C02 | O03 | 116.3° | 0.0° |
| C06 | C04 | C02 | O01 | 32.4° | 180.0° |
| C06 | C04 | O05 | H5 | 4.2° | 180.0° |
| C04 | C02 | O03 | O01 | 148.0° | 180.0° |
| C04 | C02 | O01 | H4 | 152.1° | 180.0° |
| C02 | C04 | O05 | H5 | 154.5° | 0.1° |
| C02 | C04 | C06 | H6 | 15.7° | 0.0° |
| O03 | C02 | O01 | H4 | 0.0° | 0.0° |
| H1 | C10 | N11 | H7 | 0.1° | 0.1° |
| H2 | C13 | C14 | H8 | 0.1° | 0.0° |
| H3 | C15 | C14 | H8 | 0.1° | 0.2° |
| H3 | C15 | C16 | H9 | 0.1° | 0.2° |
