2EQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | N4 | sing | 1.46Å | 1.46Å | |
| C21 | O4 | sing | 1.40Å | 1.40Å | |
| O4 | C22 | sing | 1.38Å | 1.38Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C19 | sing | 1.45Å | 1.45Å | |
| C19 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C18 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C10 | N3 | sing | 1.31Å | 1.31Å | |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| N2 | O5 | sing | 1.39Å | 1.39Å | Aromatic |
| O5 | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.71Å | 1.71Å | |
| C4 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | O2 | sing | 1.34Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.33Å | 1.33Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 1.00Å | 1.00Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C12 | H123 | sing | 1.10Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.95Å | 0.95Å | |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | N4 | 108.5° | 108.5° |
| C20 | C21 | O4 | 104.1° | 104.1° |
| C21 | C20 | H201 | 109.8° | 109.8° |
| C21 | C20 | H202 | 110.0° | 110.0° |
| C20 | C21 | H211 | 111.3° | 111.3° |
| C20 | C21 | H212 | 112.4° | 112.4° |
| C20 | N4 | C23 | 121.0° | 121.0° |
| C20 | N4 | C19 | 120.1° | 120.1° |
| N4 | C20 | H201 | 109.8° | 109.8° |
| N4 | C20 | H202 | 110.0° | 110.0° |
| C21 | O4 | C22 | 110.5° | 110.5° |
| O4 | C21 | H211 | 111.3° | 111.3° |
| O4 | C21 | H212 | 112.5° | 112.5° |
| O4 | C22 | C23 | 101.0° | 101.0° |
| O4 | C22 | H221 | 112.4° | 112.4° |
| O4 | C22 | H222 | 114.2° | 114.2° |
| C22 | C23 | N4 | 110.6° | 110.6° |
| C23 | C22 | H221 | 112.4° | 112.4° |
| C23 | C22 | H222 | 114.2° | 114.2° |
| C22 | C23 | H231 | 109.1° | 109.1° |
| C22 | C23 | H232 | 108.9° | 108.8° |
| C23 | N4 | C19 | 118.9° | 118.9° |
| N4 | C23 | H231 | 109.1° | 109.1° |
| N4 | C23 | H232 | 108.8° | 108.9° |
| N4 | C19 | C16 | 110.3° | 110.3° |
| N4 | C19 | H191 | 109.2° | 109.2° |
| N4 | C19 | H192 | 109.0° | 109.0° |
| C19 | C16 | C17 | 119.8° | 119.8° |
| C19 | C16 | C15 | 119.9° | 119.9° |
| C16 | C19 | H191 | 109.2° | 109.2° |
| C16 | C19 | H192 | 109.0° | 109.0° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C16 | C17 | C18 | 120.7° | 120.7° |
| C16 | C17 | H17 | 119.7° | 119.7° |
| C16 | C15 | C14 | 119.2° | 119.2° |
| C16 | C15 | H15 | 120.4° | 120.4° |
| C17 | C18 | C13 | 119.2° | 119.2° |
| C18 | C17 | H17 | 119.7° | 119.7° |
| C17 | C18 | H18 | 120.4° | 120.4° |
| C18 | C13 | C14 | 120.1° | 120.1° |
| C18 | C13 | C9 | 120.9° | 120.9° |
| C13 | C18 | H18 | 120.4° | 120.4° |
| C15 | C14 | C13 | 120.5° | 120.5° |
| C14 | C15 | H15 | 120.4° | 120.4° |
| C15 | C14 | H14 | 119.7° | 119.7° |
| C14 | C13 | C9 | 119.0° | 119.0° |
| C13 | C14 | H14 | 119.7° | 119.7° |
| C13 | C9 | C8 | 129.1° | 129.1° |
| C13 | C9 | C7 | 123.3° | 123.3° |
| C8 | C9 | C7 | 107.6° | 107.6° |
| C9 | C8 | C10 | 127.1° | 127.1° |
| C9 | C8 | N2 | 108.9° | 108.9° |
| C9 | C7 | O5 | 107.4° | 107.4° |
| C9 | C7 | C5 | 126.2° | 126.2° |
| C10 | C8 | N2 | 123.9° | 123.9° |
| C8 | C10 | O3 | 122.0° | 122.0° |
| C8 | C10 | N3 | 113.8° | 113.8° |
| C8 | N2 | O5 | 107.9° | 107.9° |
| O3 | C10 | N3 | 123.9° | 123.9° |
| C10 | N3 | C11 | 122.7° | 122.7° |
| C10 | N3 | H3 | 118.6° | 118.6° |
| N3 | C11 | C12 | 110.7° | 110.7° |
| C11 | N3 | H3 | 118.7° | 118.7° |
| N3 | C11 | H111 | 109.1° | 109.1° |
| N3 | C11 | H112 | 108.8° | 108.8° |
| C12 | C11 | H111 | 109.1° | 109.1° |
| C12 | C11 | H112 | 108.8° | 108.8° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.4° |
| C11 | C12 | H123 | 109.4° | 109.4° |
| N2 | O5 | C7 | 108.1° | 108.1° |
| O5 | C7 | C5 | 126.4° | 126.4° |
| C7 | C5 | C6 | 120.1° | 120.1° |
| C7 | C5 | C1 | 120.4° | 120.4° |
| C6 | C5 | C1 | 119.4° | 119.4° |
| C5 | C6 | C4 | 120.2° | 120.2° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C5 | C1 | C2 | 120.5° | 120.5° |
| C5 | C1 | O1 | 119.6° | 119.6° |
| C6 | C4 | CL1 | 122.3° | 122.3° |
| C6 | C4 | C3 | 119.7° | 119.7° |
| C4 | C6 | H6 | 119.9° | 119.9° |
| CL1 | C4 | C3 | 118.0° | 118.0° |
| C4 | C3 | O2 | 119.2° | 119.2° |
| C4 | C3 | C2 | 119.8° | 119.8° |
| O2 | C3 | C2 | 120.9° | 120.9° |
| C3 | O2 | H2 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.2° | 120.2° |
| C3 | C2 | HA | 119.9° | 119.9° |
| C2 | C1 | O1 | 119.9° | 119.9° |
| C1 | C2 | HA | 119.9° | 119.9° |
| C1 | O1 | H1 | 109.5° | 109.5° |
| H201 | C20 | H202 | 108.7° | 108.7° |
| H211 | C21 | H212 | 105.4° | 105.4° |
| H221 | C22 | H222 | 103.1° | 103.1° |
| H231 | C23 | H232 | 110.4° | 110.4° |
| H191 | C19 | H192 | 110.1° | 110.1° |
| H111 | C11 | H112 | 110.4° | 110.4° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | N4 | H201 | 120.0° | 120.0° |
| C21 | C20 | N4 | H202 | 120.4° | 120.4° |
| C20 | C21 | O4 | H211 | 120.0° | 120.0° |
| C20 | C21 | O4 | H212 | 122.0° | 122.0° |
| C20 | C21 | O4 | C22 | 78.8° | 78.8° |
| C21 | C20 | N4 | C23 | 37.4° | 37.4° |
| C21 | C20 | N4 | C19 | 142.9° | 142.9° |
| C21 | C20 | H201 | H202 | 120.4° | 120.4° |
| C20 | C21 | H211 | H212 | 122.1° | 122.1° |
| N4 | C20 | C21 | O4 | 14.1° | 14.1° |
| C20 | N4 | C23 | C22 | 34.2° | 34.2° |
| C20 | N4 | C23 | C19 | 179.7° | 179.7° |
| C20 | N4 | C19 | C16 | 54.6° | 54.6° |
| N4 | C20 | H201 | H202 | 120.4° | 120.4° |
| N4 | C20 | C21 | H211 | 134.1° | 134.1° |
| N4 | C20 | C21 | H212 | 107.9° | 107.9° |
| C20 | N4 | C23 | H231 | 154.2° | 154.2° |
| C20 | N4 | C23 | H232 | 85.3° | 85.3° |
| C20 | N4 | C19 | H191 | 65.4° | 65.4° |
| C20 | N4 | C19 | H192 | 174.3° | 174.3° |
| C21 | O4 | C22 | C23 | 81.5° | 81.5° |
| O4 | C21 | C20 | H201 | 134.1° | 134.1° |
| O4 | C21 | C20 | H202 | 106.3° | 106.3° |
| O4 | C21 | H211 | H212 | 122.2° | 122.2° |
| C21 | O4 | C22 | H221 | 158.5° | 158.5° |
| C21 | O4 | C22 | H222 | 41.5° | 41.5° |
| O4 | C22 | C23 | H221 | 120.0° | 120.0° |
| O4 | C22 | C23 | H222 | 123.0° | 123.0° |
| O4 | C22 | C23 | N4 | 20.9° | 20.9° |
| C22 | O4 | C21 | H211 | 161.1° | 161.1° |
| C22 | O4 | C21 | H212 | 43.1° | 43.1° |
| O4 | C22 | H221 | H222 | 123.4° | 123.4° |
| O4 | C22 | C23 | H231 | 99.1° | 99.1° |
| O4 | C22 | C23 | H232 | 140.5° | 140.5° |
| C22 | C23 | N4 | H231 | 120.0° | 120.0° |
| C22 | C23 | N4 | H232 | 119.6° | 119.5° |
| C22 | C23 | N4 | C19 | 146.1° | 146.1° |
| C23 | C22 | H221 | H222 | 123.5° | 123.5° |
| C22 | C23 | H231 | H232 | 119.5° | 119.5° |
| C23 | N4 | C19 | C16 | 125.0° | 125.0° |
| C23 | N4 | C20 | H201 | 82.6° | 82.6° |
| C23 | N4 | C20 | H202 | 157.7° | 157.7° |
| N4 | C23 | C22 | H221 | 140.9° | 140.9° |
| N4 | C23 | C22 | H222 | 102.1° | 102.1° |
| N4 | C23 | H231 | H232 | 119.5° | 119.6° |
| C23 | N4 | C19 | H191 | 114.9° | 114.9° |
| C23 | N4 | C19 | H192 | 5.4° | 5.4° |
| N4 | C19 | C16 | H191 | 120.0° | 120.0° |
| N4 | C19 | C16 | H192 | 119.7° | 119.6° |
| N4 | C19 | C16 | C17 | 105.8° | 105.8° |
| N4 | C19 | C16 | C15 | 74.6° | 74.6° |
| C19 | N4 | C20 | H201 | 97.1° | 97.1° |
| C19 | N4 | C20 | H202 | 22.6° | 22.6° |
| C19 | N4 | C23 | H231 | 26.1° | 26.1° |
| C19 | N4 | C23 | H232 | 94.4° | 94.4° |
| N4 | C19 | H191 | H192 | 119.6° | 119.6° |
| C19 | C16 | C17 | C15 | 179.6° | 179.6° |
| C19 | C16 | C17 | C18 | 180.0° | 180.0° |
| C19 | C16 | C15 | C14 | 179.9° | 179.9° |
| C16 | C19 | H191 | H192 | 119.6° | 119.7° |
| C19 | C16 | C17 | H17 | 0.0° | 0.0° |
| C19 | C16 | C15 | H15 | 0.1° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.5° |
| C17 | C16 | C19 | H191 | 14.2° | 14.2° |
| C17 | C16 | C19 | H192 | 134.5° | 134.6° |
| C17 | C16 | C15 | H15 | 179.5° | 179.5° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.4° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C15 | C16 | C19 | H191 | 165.4° | 165.4° |
| C15 | C16 | C19 | H192 | 45.1° | 45.1° |
| C15 | C16 | C17 | H17 | 179.6° | 179.6° |
| C16 | C15 | C14 | H14 | 179.8° | 179.8° |
| C17 | C18 | C13 | H18 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.3° | 0.3° |
| C17 | C18 | C13 | C9 | 178.5° | 178.5° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C18 | C13 | C14 | C9 | 178.2° | 178.2° |
| C18 | C13 | C9 | C8 | 78.9° | 78.9° |
| C18 | C13 | C9 | C7 | 101.4° | 101.4° |
| C13 | C18 | C17 | H17 | 179.9° | 179.9° |
| C18 | C13 | C14 | H14 | 179.8° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C9 | 178.4° | 178.4° |
| C14 | C13 | C9 | C8 | 102.9° | 102.9° |
| C14 | C13 | C9 | C7 | 76.8° | 76.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C13 | C18 | H18 | 179.7° | 179.7° |
| C13 | C9 | C8 | C7 | 179.7° | 179.7° |
| C13 | C9 | C8 | C10 | 2.0° | 2.0° |
| C13 | C9 | C8 | N2 | 179.8° | 179.8° |
| C13 | C9 | C7 | O5 | 179.9° | 179.9° |
| C13 | C9 | C7 | C5 | 0.5° | 0.5° |
| C9 | C13 | C18 | H18 | 1.5° | 1.5° |
| C9 | C13 | C14 | H14 | 1.6° | 1.6° |
| C9 | C8 | C10 | N2 | 177.5° | 177.5° |
| C9 | C8 | C10 | O3 | 14.9° | 14.9° |
| C9 | C8 | C10 | N3 | 158.4° | 158.4° |
| C9 | C8 | N2 | O5 | 0.5° | 0.5° |
| C8 | C9 | C7 | O5 | 0.2° | 0.2° |
| C8 | C9 | C7 | C5 | 179.8° | 179.8° |
| C7 | C9 | C8 | C10 | 178.2° | 178.2° |
| C7 | C9 | C8 | N2 | 0.5° | 0.5° |
| C9 | C7 | O5 | N2 | 0.1° | 0.1° |
| C9 | C7 | O5 | C5 | 179.6° | 179.6° |
| C9 | C7 | C5 | C6 | 45.4° | 45.4° |
| C9 | C7 | C5 | C1 | 135.2° | 135.2° |
| C8 | C10 | O3 | N3 | 172.6° | 172.6° |
| C8 | C10 | N3 | C11 | 179.3° | 179.3° |
| C10 | C8 | N2 | O5 | 178.4° | 178.4° |
| C8 | C10 | N3 | H3 | 0.7° | 0.7° |
| N2 | C8 | C10 | O3 | 167.6° | 167.6° |
| N2 | C8 | C10 | N3 | 19.1° | 19.1° |
| C8 | N2 | O5 | C7 | 0.4° | 0.4° |
| O3 | C10 | N3 | C11 | 6.2° | 6.2° |
| O3 | C10 | N3 | H3 | 173.8° | 173.8° |
| C10 | N3 | C11 | H3 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 75.9° | 75.9° |
| C10 | N3 | C11 | H111 | 164.1° | 164.1° |
| C10 | N3 | C11 | H112 | 43.6° | 43.6° |
| N3 | C11 | C12 | H111 | 120.0° | 120.0° |
| N3 | C11 | C12 | H112 | 119.5° | 119.5° |
| N3 | C11 | H111 | H112 | 119.5° | 119.5° |
| N3 | C11 | C12 | H121 | 54.3° | 54.3° |
| N3 | C11 | C12 | H122 | 65.6° | 65.6° |
| N3 | C11 | C12 | H123 | 174.3° | 174.3° |
| C12 | C11 | N3 | H3 | 104.1° | 104.1° |
| C12 | C11 | H111 | H112 | 119.5° | 119.5° |
| C11 | C12 | H121 | H122 | 120.0° | 119.9° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| N2 | O5 | C7 | C5 | 179.4° | 179.4° |
| O5 | C7 | C5 | C6 | 134.1° | 134.1° |
| O5 | C7 | C5 | C1 | 45.3° | 45.3° |
| C7 | C5 | C6 | C1 | 179.3° | 179.3° |
| C7 | C5 | C6 | C4 | 179.9° | 179.9° |
| C7 | C5 | C1 | C2 | 179.9° | 179.9° |
| C7 | C5 | C1 | O1 | 0.1° | 0.1° |
| C7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C6 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C4 | CL1 | 179.6° | 179.6° |
| C5 | C6 | C4 | C3 | 0.2° | 0.2° |
| C6 | C5 | C1 | C2 | 0.8° | 0.8° |
| C6 | C5 | C1 | O1 | 179.5° | 179.5° |
| C1 | C5 | C6 | C4 | 0.6° | 0.6° |
| C5 | C1 | C2 | C3 | 0.7° | 0.7° |
| C5 | C1 | C2 | O1 | 179.7° | 179.7° |
| C1 | C5 | C6 | H6 | 179.4° | 179.4° |
| C5 | C1 | C2 | HA | 179.3° | 179.3° |
| C5 | C1 | O1 | H1 | 32.1° | 32.1° |
| C6 | C4 | CL1 | C3 | 179.9° | 179.9° |
| C6 | C4 | C3 | O2 | 179.9° | 179.9° |
| C6 | C4 | C3 | C2 | 0.1° | 0.1° |
| CL1 | C4 | C3 | O2 | 0.1° | 0.1° |
| CL1 | C4 | C3 | C2 | 179.8° | 179.8° |
| CL1 | C4 | C6 | H6 | 0.4° | 0.4° |
| C4 | C3 | O2 | C2 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.3° |
| C3 | C4 | C6 | H6 | 179.7° | 179.7° |
| C4 | C3 | O2 | H2 | 89.9° | 89.9° |
| C4 | C3 | C2 | HA | 179.7° | 179.7° |
| O2 | C3 | C2 | C1 | 179.8° | 179.8° |
| O2 | C3 | C2 | HA | 0.2° | 0.2° |
| C3 | C2 | C1 | HA | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 179.6° | 179.6° |
| C2 | C3 | O2 | H2 | 90.2° | 90.2° |
| C2 | C1 | O1 | H1 | 148.2° | 148.2° |
| O1 | C1 | C2 | HA | 0.4° | 0.4° |
| H201 | C20 | C21 | H211 | 105.9° | 105.9° |
| H201 | C20 | C21 | H212 | 12.1° | 12.1° |
| H202 | C20 | C21 | H211 | 13.8° | 13.8° |
| H202 | C20 | C21 | H212 | 131.7° | 131.7° |
| H221 | C22 | C23 | H231 | 20.9° | 20.9° |
| H221 | C22 | C23 | H232 | 99.5° | 99.5° |
| H222 | C22 | C23 | H231 | 138.0° | 138.0° |
| H222 | C22 | C23 | H232 | 17.5° | 17.5° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.2° |
| H3 | N3 | C11 | H111 | 15.9° | 15.9° |
| H3 | N3 | C11 | H112 | 136.4° | 136.4° |
| H111 | C11 | C12 | H121 | 174.3° | 174.3° |
| H111 | C11 | C12 | H122 | 54.4° | 54.4° |
| H111 | C11 | C12 | H123 | 65.7° | 65.7° |
| H112 | C11 | C12 | H121 | 65.2° | 65.2° |
| H112 | C11 | C12 | H122 | 174.8° | 174.9° |
| H112 | C11 | C12 | H123 | 54.8° | 54.8° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
