HRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | N11 | sing | 1.46Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N23 | C4 | sing | 1.33Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.48Å | |
| C10 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.53Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.26Å | |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.54Å | |
| O9 | C7 | doub | 1.21Å | 1.26Å | |
| C7 | O8 | sing | 1.35Å | 1.26Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C5 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O8 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C21 | C20 | 60.1° | 60.0° |
| C21 | C19 | C18 | 134.0° | 117.5° |
| C21 | C19 | C20 | 59.8° | 60.0° |
| C19 | C21 | H212 | 120.0° | 117.5° |
| C19 | C21 | H211 | 120.0° | 117.5° |
| C21 | C19 | H191 | 109.5° | 117.5° |
| C21 | C20 | C19 | 60.1° | 60.0° |
| C21 | C20 | H201 | 120.0° | 117.5° |
| C21 | C20 | H202 | 120.0° | 117.5° |
| C20 | C21 | H212 | 120.0° | 117.5° |
| C20 | C21 | H211 | 120.0° | 117.5° |
| C18 | C19 | C20 | 125.6° | 117.5° |
| C19 | C18 | C17 | 119.0° | 120.0° |
| C19 | C18 | C13 | 120.8° | 120.0° |
| C18 | C19 | H191 | 109.4° | 115.6° |
| C19 | C20 | H201 | 120.0° | 117.5° |
| C19 | C20 | H202 | 120.0° | 117.5° |
| C20 | C19 | H191 | 109.5° | 117.5° |
| C17 | C18 | C13 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C18 | C13 | C12 | 119.5° | 119.9° |
| C18 | C13 | C14 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C13 | C12 | N11 | 114.4° | 109.5° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H122 | 108.2° | 109.4° |
| C13 | C12 | H121 | 108.2° | 109.5° |
| C12 | N11 | C10 | 117.2° | 120.0° |
| N11 | C12 | H122 | 108.2° | 109.5° |
| N11 | C12 | H121 | 108.2° | 109.5° |
| C12 | N11 | H111 | 107.5° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| N23 | C22 | C10 | 121.8° | 120.9° |
| C22 | N23 | C4 | 120.9° | 122.1° |
| N23 | C22 | H221 | 119.1° | 119.6° |
| C22 | C10 | N11 | 118.2° | 120.5° |
| C22 | C10 | C6 | 119.4° | 119.0° |
| C10 | C22 | H221 | 119.1° | 119.5° |
| N23 | C4 | C2 | 118.3° | 119.5° |
| N23 | C4 | C5 | 120.8° | 120.9° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| O3 | C2 | C4 | 120.0° | 120.0° |
| O3 | C2 | O1 | 120.0° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| N11 | C10 | C6 | 122.4° | 120.5° |
| C10 | N11 | H111 | 107.5° | 120.0° |
| C10 | C6 | C5 | 116.8° | 118.1° |
| C10 | C6 | C7 | 122.1° | 121.0° |
| C2 | C4 | C5 | 120.9° | 119.5° |
| C4 | C2 | O1 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.0° |
| C4 | C5 | H051 | 119.8° | 120.5° |
| C2 | O1 | H1 | 109.5° | 116.9° |
| C5 | C6 | C7 | 121.1° | 121.0° |
| C6 | C5 | H051 | 119.9° | 120.5° |
| C6 | C7 | O9 | 120.2° | 120.0° |
| C6 | C7 | O8 | 120.3° | 120.0° |
| O9 | C7 | O8 | 119.5° | 120.0° |
| C7 | O8 | H2 | 109.5° | 117.0° |
| H201 | C20 | H202 | 109.5° | 115.6° |
| H212 | C21 | H211 | 109.5° | 115.6° |
| H122 | C12 | H121 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C21 | C20 | H212 | 109.5° | 107.4° |
| C19 | C21 | C20 | H211 | 109.5° | 107.4° |
| C21 | C19 | C18 | C20 | 80.2° | 68.6° |
| C21 | C19 | C18 | H191 | 146.4° | 145.7° |
| C21 | C19 | C20 | H191 | 101.8° | 107.5° |
| C21 | C19 | C18 | C17 | 22.6° | 60.0° |
| C21 | C19 | C18 | C13 | 157.5° | 120.0° |
| C19 | C21 | C20 | H201 | 109.5° | 107.5° |
| C19 | C21 | C20 | H202 | 109.5° | 107.5° |
| C19 | C21 | H212 | H211 | 144.7° | 145.6° |
| C21 | C20 | H201 | H202 | 144.7° | 145.7° |
| C20 | C21 | H212 | H211 | 144.7° | 145.8° |
| C18 | C19 | C20 | H191 | 133.4° | 145.1° |
| C19 | C18 | C17 | C13 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 179.9° | 179.5° |
| C19 | C18 | C13 | C12 | 0.3° | 0.3° |
| C19 | C18 | C13 | C14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H171 | 0.1° | 0.2° |
| C18 | C19 | C20 | H201 | 125.7° | 145.0° |
| C18 | C19 | C20 | H202 | 15.3° | 0.0° |
| C18 | C19 | C21 | H212 | 138.6° | 0.0° |
| C18 | C19 | C21 | H211 | 2.4° | 145.0° |
| C20 | C19 | C18 | C17 | 102.8° | 8.6° |
| C20 | C19 | C18 | C13 | 77.3° | 171.4° |
| C19 | C20 | H201 | H202 | 144.7° | 145.7° |
| C18 | C17 | C16 | H171 | 180.0° | 179.2° |
| C17 | C18 | C13 | C12 | 179.6° | 179.7° |
| C17 | C18 | C13 | C14 | 0.1° | 0.1° |
| C18 | C17 | C16 | C15 | 0.2° | 0.8° |
| C18 | C17 | C16 | H161 | 179.8° | 179.2° |
| C17 | C18 | C19 | H191 | 123.8° | 154.3° |
| C13 | C18 | C17 | C16 | 0.2° | 0.5° |
| C18 | C13 | C12 | C14 | 179.7° | 179.7° |
| C18 | C13 | C12 | N11 | 161.6° | 79.7° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C18 | C17 | H171 | 179.8° | 179.8° |
| C18 | C13 | C12 | H122 | 77.7° | 160.3° |
| C18 | C13 | C12 | H121 | 40.8° | 40.3° |
| C18 | C13 | C14 | H141 | 179.9° | 179.7° |
| C13 | C18 | C19 | H191 | 56.1° | 25.7° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.5° |
| C17 | C16 | C15 | H151 | 179.8° | 179.5° |
| C13 | C12 | N11 | H122 | 120.8° | 120.0° |
| C13 | C12 | N11 | H121 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | C12 | N11 | C10 | 159.8° | 179.9° |
| C13 | C12 | H122 | H121 | 117.7° | 120.0° |
| C12 | C13 | C14 | H141 | 0.4° | 0.0° |
| C13 | C12 | N11 | H111 | 38.7° | 0.0° |
| N11 | C12 | C13 | C14 | 18.7° | 100.0° |
| C12 | N11 | C10 | C22 | 30.0° | 5.1° |
| C12 | N11 | C10 | H111 | 121.1° | 179.9° |
| C12 | N11 | C10 | C6 | 149.0° | 174.5° |
| N11 | C12 | H122 | H121 | 117.7° | 120.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C13 | C12 | H122 | 102.0° | 20.1° |
| C14 | C13 | C12 | H121 | 139.4° | 140.0° |
| N23 | C22 | C10 | H221 | 180.0° | 180.0° |
| N23 | C22 | C10 | N11 | 179.4° | 179.7° |
| N23 | C22 | C10 | C6 | 0.4° | 0.0° |
| C22 | N23 | C4 | C2 | 179.3° | 180.0° |
| C22 | N23 | C4 | C5 | 0.3° | 0.0° |
| C10 | C22 | N23 | C4 | 0.4° | 0.0° |
| C22 | C10 | N11 | C6 | 179.0° | 179.6° |
| C22 | C10 | C6 | C5 | 0.2° | 0.0° |
| C22 | C10 | C6 | C7 | 179.9° | 180.0° |
| C22 | C10 | N11 | H111 | 151.1° | 174.8° |
| N23 | C4 | C2 | O3 | 14.2° | 180.0° |
| N23 | C4 | C2 | C5 | 179.7° | 180.0° |
| N23 | C4 | C2 | O1 | 164.5° | 0.1° |
| N23 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | N23 | C22 | H221 | 179.6° | 180.0° |
| N23 | C4 | C5 | H051 | 179.8° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| O3 | C2 | C4 | O1 | 178.7° | 180.0° |
| O3 | C2 | C4 | C5 | 166.1° | 0.0° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C14 | C15 | C16 | H161 | 179.8° | 179.4° |
| N11 | C10 | C6 | C5 | 179.2° | 179.7° |
| N11 | C10 | C6 | C7 | 0.9° | 0.3° |
| N11 | C10 | C22 | H221 | 0.6° | 0.4° |
| C10 | N11 | C12 | H122 | 79.4° | 59.9° |
| C10 | N11 | C12 | H121 | 39.1° | 60.1° |
| C10 | C6 | C5 | C4 | 0.1° | 0.0° |
| C10 | C6 | C5 | C7 | 179.9° | 180.0° |
| C10 | C6 | C7 | O9 | 0.5° | 5.8° |
| C10 | C6 | C7 | O8 | 179.7° | 174.2° |
| C6 | C10 | C22 | H221 | 179.7° | 180.0° |
| C10 | C6 | C5 | H051 | 179.9° | 180.0° |
| C6 | C10 | N11 | H111 | 27.9° | 5.5° |
| C2 | C4 | C5 | C6 | 179.5° | 180.0° |
| C2 | C4 | C5 | H051 | 0.5° | 0.0° |
| C4 | C2 | O1 | H1 | 178.7° | 180.0° |
| C5 | C4 | C2 | O1 | 15.2° | 180.0° |
| C4 | C5 | C6 | H051 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C6 | C7 | O9 | 179.6° | 174.2° |
| C5 | C6 | C7 | O8 | 0.2° | 5.8° |
| C6 | C7 | O9 | O8 | 179.8° | 180.0° |
| C7 | C6 | C5 | H051 | 0.0° | 0.0° |
| C6 | C7 | O8 | H2 | 179.8° | 180.0° |
| O9 | C7 | O8 | H2 | 0.0° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.2° | 0.5° |
| H171 | C17 | C16 | H161 | 0.2° | 0.1° |
| H201 | C20 | C21 | H212 | 0.0° | 145.1° |
| H201 | C20 | C21 | H211 | 141.0° | 0.0° |
| H201 | C20 | C19 | H191 | 7.7° | 0.0° |
| H202 | C20 | C21 | H212 | 141.0° | 0.1° |
| H202 | C20 | C21 | H211 | 0.0° | 145.0° |
| H202 | C20 | C19 | H191 | 148.7° | 145.1° |
| H212 | C21 | C19 | H191 | 7.7° | 145.0° |
| H211 | C21 | C19 | H191 | 148.7° | 0.0° |
| H122 | C12 | N11 | H111 | 159.4° | 120.0° |
| H121 | C12 | N11 | H111 | 82.1° | 120.0° |
