RQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| O1 | C16 | doub | 1.21Å | 1.24Å | |
| C16 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C13 | sing | 1.40Å | 1.44Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C18 | sing | 1.51Å | 1.68Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C23 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | N3 | sing | 1.47Å | 1.66Å | |
| C6 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C23 | N4 | trip | 1.14Å | 1.15Å | |
| N3 | C22 | sing | 1.47Å | 1.48Å | |
| N3 | C19 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | O1 | 120.0° | 120.0° |
| C17 | C16 | N2 | 117.8° | 120.0° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.4° |
| C16 | C17 | H172 | 109.5° | 109.4° |
| O1 | C16 | N2 | 122.3° | 120.0° |
| C16 | N2 | C13 | 125.6° | 120.0° |
| C16 | N2 | HN2 | 117.2° | 120.0° |
| N2 | C13 | C12 | 116.3° | 119.9° |
| N2 | C13 | C14 | 124.7° | 119.9° |
| C13 | N2 | HN2 | 117.2° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.1° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C11 | C10 | C15 | 119.5° | 119.9° |
| C11 | C10 | C7 | 118.1° | 120.1° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C14 | C15 | C10 | 120.1° | 119.9° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C15 | C10 | C7 | 122.4° | 120.1° |
| C10 | C15 | H15 | 119.9° | 120.0° |
| C10 | C7 | N1 | 118.3° | 119.2° |
| C10 | C7 | C8 | 122.2° | 119.3° |
| N1 | C7 | C8 | 119.5° | 121.5° |
| C7 | N1 | C4 | 122.5° | 121.3° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| N1 | C4 | C3 | 119.2° | 120.8° |
| N1 | C4 | C5 | 121.1° | 120.0° |
| C8 | C9 | C5 | 119.2° | 118.4° |
| C8 | C9 | C18 | 126.1° | 120.8° |
| C9 | C8 | H8 | 120.2° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.2° |
| C4 | C3 | C2 | 120.2° | 119.6° |
| C4 | C3 | H3 | 119.9° | 120.2° |
| C4 | C5 | C9 | 118.0° | 119.1° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C9 | C18 | 112.4° | 120.8° |
| C9 | C5 | C6 | 122.2° | 121.0° |
| C9 | C18 | N3 | 131.1° | 109.5° |
| C9 | C18 | H182 | 103.8° | 109.5° |
| C9 | C18 | H181 | 103.8° | 109.5° |
| C3 | C2 | C23 | 121.9° | 119.7° |
| C3 | C2 | C1 | 120.8° | 120.5° |
| C2 | C3 | H3 | 119.9° | 120.2° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C23 | C2 | C1 | 117.3° | 119.8° |
| C2 | C23 | N4 | 179.9° | 180.0° |
| C2 | C1 | C6 | 119.1° | 120.8° |
| C2 | C1 | H22 | 120.5° | 119.6° |
| C18 | N3 | C22 | 114.7° | 111.0° |
| C18 | N3 | C19 | 102.8° | 111.0° |
| N3 | C18 | H182 | 103.8° | 109.5° |
| N3 | C18 | H181 | 103.8° | 109.5° |
| C6 | C1 | H22 | 120.4° | 119.6° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C22 | N3 | C19 | 108.8° | 110.7° |
| N3 | C22 | C21 | 109.4° | 109.2° |
| N3 | C22 | H221 | 109.5° | 109.5° |
| N3 | C22 | H222 | 109.5° | 109.5° |
| N3 | C19 | C20 | 109.7° | 109.2° |
| N3 | C19 | H191 | 109.4° | 109.5° |
| N3 | C19 | H192 | 109.4° | 109.5° |
| C22 | C21 | O3 | 108.8° | 109.3° |
| C22 | C21 | H211 | 109.6° | 109.5° |
| C22 | C21 | H212 | 109.6° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C19 | C20 | O3 | 109.1° | 109.2° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | H201 | 109.6° | 109.5° |
| C19 | C20 | H202 | 109.6° | 109.5° |
| C21 | O3 | C20 | 111.4° | 113.7° |
| O3 | C21 | H211 | 109.6° | 109.5° |
| O3 | C21 | H212 | 109.6° | 109.5° |
| O3 | C20 | H201 | 109.5° | 109.5° |
| O3 | C20 | H202 | 109.5° | 109.5° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.6° |
| H201 | C20 | H202 | 109.5° | 109.6° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O1 | N2 | 179.9° | 180.0° |
| C17 | C16 | N2 | C13 | 179.9° | 174.7° |
| C17 | C16 | N2 | HN2 | 0.1° | 5.2° |
| C16 | C17 | H173 | H171 | 120.0° | 119.9° |
| C16 | C17 | H173 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 119.9° |
| O1 | C16 | N2 | C13 | 0.1° | 5.3° |
| O1 | C16 | N2 | HN2 | 179.9° | 174.7° |
| O1 | C16 | C17 | H173 | 0.0° | 180.0° |
| O1 | C16 | C17 | H171 | 120.0° | 60.0° |
| O1 | C16 | C17 | H172 | 120.0° | 60.0° |
| C16 | N2 | C13 | HN2 | 180.0° | 180.0° |
| C16 | N2 | C13 | C12 | 71.2° | 33.5° |
| C16 | N2 | C13 | C14 | 108.7° | 146.6° |
| N2 | C16 | C17 | H173 | 179.9° | 0.1° |
| N2 | C16 | C17 | H171 | 59.9° | 120.0° |
| N2 | C16 | C17 | H172 | 60.1° | 120.0° |
| N2 | C13 | C12 | C14 | 179.9° | 179.9° |
| N2 | C13 | C12 | C11 | 179.7° | 180.0° |
| N2 | C13 | C14 | C15 | 179.3° | 180.0° |
| N2 | C13 | C12 | H12 | 0.3° | 0.0° |
| N2 | C13 | C14 | H14 | 0.6° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | N2 | HN2 | 108.8° | 146.5° |
| C13 | C12 | C11 | H11 | 179.1° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.6° | 0.0° |
| C12 | C11 | C10 | C7 | 179.2° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.9° | 0.1° |
| C14 | C13 | N2 | HN2 | 71.3° | 33.4° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 179.1° | 179.7° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | C7 | 179.9° | 179.8° |
| C11 | C10 | C7 | N1 | 68.8° | 179.7° |
| C11 | C10 | C7 | C8 | 109.5° | 0.2° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| C11 | C10 | C15 | H15 | 179.7° | 179.8° |
| C14 | C15 | C10 | H15 | 180.0° | 179.8° |
| C14 | C15 | C10 | C7 | 179.9° | 179.8° |
| C15 | C10 | C7 | N1 | 111.3° | 0.0° |
| C15 | C10 | C7 | C8 | 70.3° | 180.0° |
| C15 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C15 | C14 | H14 | 179.1° | 180.0° |
| C10 | C7 | N1 | C8 | 178.4° | 179.9° |
| C10 | C7 | N1 | C4 | 179.7° | 180.0° |
| C10 | C7 | C8 | C9 | 178.8° | 180.0° |
| C10 | C7 | C8 | H8 | 1.2° | 0.1° |
| C7 | C10 | C11 | H11 | 0.7° | 0.2° |
| C7 | C10 | C15 | H15 | 0.2° | 0.0° |
| N1 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | N1 | C4 | C3 | 179.2° | 180.0° |
| C7 | N1 | C4 | C5 | 0.7° | 0.1° |
| N1 | C7 | C8 | H8 | 179.6° | 180.0° |
| C8 | C7 | N1 | C4 | 1.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C5 | 0.8° | 0.1° |
| C7 | C8 | C9 | C18 | 162.3° | 180.0° |
| N1 | C4 | C3 | C5 | 178.5° | 179.9° |
| N1 | C4 | C5 | C9 | 0.6° | 0.1° |
| N1 | C4 | C3 | C2 | 178.6° | 179.9° |
| N1 | C4 | C5 | C6 | 179.7° | 179.8° |
| N1 | C4 | C3 | H3 | 1.3° | 0.0° |
| C8 | C9 | C5 | C4 | 1.3° | 0.1° |
| C8 | C9 | C5 | C18 | 163.9° | 180.0° |
| C8 | C9 | C5 | C6 | 179.6° | 179.8° |
| C8 | C9 | C18 | N3 | 24.9° | 100.0° |
| C8 | C9 | C18 | H182 | 97.9° | 20.0° |
| C8 | C9 | C18 | H181 | 147.6° | 140.0° |
| C3 | C4 | C5 | C9 | 177.9° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | C23 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 1.2° | 0.3° |
| C4 | C5 | C9 | C6 | 179.1° | 179.7° |
| C4 | C5 | C9 | C18 | 165.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.3° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.0° | 179.9° |
| C5 | C9 | C18 | N3 | 137.6° | 79.9° |
| C9 | C5 | C6 | C1 | 178.0° | 180.0° |
| C9 | C5 | C6 | H6 | 2.0° | 0.2° |
| C5 | C9 | C8 | H8 | 179.2° | 180.0° |
| C5 | C9 | C18 | H182 | 99.6° | 160.0° |
| C5 | C9 | C18 | H181 | 14.9° | 40.1° |
| C18 | C9 | C5 | C6 | 15.7° | 0.3° |
| C9 | C18 | N3 | H182 | 122.8° | 120.1° |
| C9 | C18 | N3 | H181 | 122.8° | 120.0° |
| C9 | C18 | N3 | C22 | 51.8° | 170.0° |
| C9 | C18 | N3 | C19 | 169.7° | 66.4° |
| C18 | C9 | C8 | H8 | 17.7° | 0.0° |
| C9 | C18 | H182 | H181 | 110.4° | 120.0° |
| C3 | C2 | C23 | C1 | 179.4° | 179.7° |
| C3 | C2 | C1 | C6 | 1.3° | 0.3° |
| C3 | C2 | C23 | N4 | 127.7° | 145.3° |
| C3 | C2 | C1 | H22 | 178.7° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | H22 | 179.8° | 180.0° |
| C23 | C2 | C1 | C6 | 179.3° | 180.0° |
| C23 | C2 | C3 | H3 | 0.5° | 0.1° |
| C23 | C2 | C1 | H22 | 0.7° | 0.0° |
| C2 | C1 | C6 | H22 | 180.0° | 180.0° |
| C1 | C2 | C23 | N4 | 52.9° | 35.0° |
| C1 | C2 | C3 | H3 | 178.9° | 179.8° |
| C2 | C1 | C6 | H6 | 179.8° | 179.8° |
| C18 | N3 | C22 | C19 | 114.5° | 123.7° |
| C18 | N3 | C22 | C21 | 173.3° | 177.6° |
| C18 | N3 | C19 | C20 | 179.7° | 177.6° |
| N3 | C18 | H182 | H181 | 110.3° | 120.0° |
| C18 | N3 | C19 | H191 | 59.7° | 57.7° |
| C18 | N3 | C19 | H192 | 60.3° | 62.5° |
| C18 | N3 | C22 | H221 | 53.3° | 62.4° |
| C18 | N3 | C22 | H222 | 66.7° | 57.7° |
| N3 | C22 | C21 | H221 | 120.0° | 119.9° |
| N3 | C22 | C21 | H222 | 120.0° | 119.9° |
| C22 | N3 | C19 | C20 | 58.3° | 58.7° |
| N3 | C22 | C21 | O3 | 59.8° | 56.9° |
| C22 | N3 | C18 | H182 | 174.6° | 69.9° |
| C22 | N3 | C18 | H181 | 71.0° | 50.0° |
| C22 | N3 | C19 | H191 | 178.3° | 178.6° |
| C22 | N3 | C19 | H192 | 61.7° | 61.3° |
| N3 | C22 | C21 | H211 | 179.7° | 63.1° |
| N3 | C22 | C21 | H212 | 60.0° | 176.8° |
| N3 | C22 | H221 | H222 | 120.0° | 120.1° |
| C19 | N3 | C22 | C21 | 58.8° | 58.6° |
| N3 | C19 | C20 | H191 | 120.0° | 119.9° |
| N3 | C19 | C20 | H192 | 120.0° | 120.0° |
| N3 | C19 | C20 | O3 | 59.1° | 56.9° |
| C19 | N3 | C18 | H182 | 67.5° | 53.6° |
| C19 | N3 | C18 | H181 | 46.9° | 173.6° |
| N3 | C19 | H191 | H192 | 119.9° | 120.1° |
| N3 | C19 | C20 | H201 | 60.9° | 176.8° |
| N3 | C19 | C20 | H202 | 179.0° | 63.0° |
| C19 | N3 | C22 | H221 | 61.2° | 61.3° |
| C19 | N3 | C22 | H222 | 178.8° | 178.6° |
| C22 | C21 | O3 | H211 | 119.9° | 120.0° |
| C22 | C21 | O3 | H212 | 119.9° | 119.9° |
| C22 | C21 | O3 | C20 | 61.6° | 58.7° |
| C22 | C21 | H211 | H212 | 120.3° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.2° |
| C19 | C20 | O3 | C21 | 61.3° | 58.7° |
| C19 | C20 | O3 | H201 | 119.9° | 119.9° |
| C19 | C20 | O3 | H202 | 120.0° | 119.9° |
| C20 | C19 | H191 | H192 | 119.9° | 120.1° |
| C19 | C20 | H201 | H202 | 120.2° | 120.1° |
| C21 | O3 | C20 | H201 | 58.7° | 178.6° |
| C21 | O3 | C20 | H202 | 178.8° | 61.3° |
| O3 | C21 | H211 | H212 | 120.3° | 120.1° |
| O3 | C21 | C22 | H221 | 60.2° | 63.0° |
| O3 | C21 | C22 | H222 | 179.8° | 176.8° |
| O3 | C20 | C19 | H191 | 179.1° | 176.8° |
| O3 | C20 | C19 | H192 | 60.9° | 63.0° |
| O3 | C20 | H201 | H202 | 120.1° | 120.1° |
| C20 | O3 | C21 | H211 | 178.5° | 61.3° |
| C20 | O3 | C21 | H212 | 58.2° | 178.6° |
| H22 | C1 | C6 | H6 | 0.2° | 0.3° |
| H11 | C11 | C12 | H12 | 1.0° | 0.0° |
| H14 | C14 | C15 | H15 | 0.9° | 0.3° |
| H173 | C17 | H171 | H172 | 120.0° | 120.1° |
| H191 | C19 | C20 | H201 | 59.1° | 63.3° |
| H191 | C19 | C20 | H202 | 61.0° | 56.8° |
| H192 | C19 | C20 | H201 | 179.1° | 56.9° |
| H192 | C19 | C20 | H202 | 59.0° | 177.0° |
| H211 | C21 | C22 | H221 | 59.7° | 177.0° |
| H211 | C21 | C22 | H222 | 60.3° | 56.8° |
| H212 | C21 | C22 | H221 | 180.0° | 56.9° |
| H212 | C21 | C22 | H222 | 60.0° | 63.3° |
