J41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C21 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | doub | 1.35Å | 1.36Å | |
| C20 | C18 | sing | 1.41Å | 1.43Å | |
| C21 | N22 | sing | 1.36Å | 1.39Å | |
| O19 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | N02 | sing | 1.35Å | 1.43Å | |
| N22 | C01 | sing | 1.38Å | 1.39Å | |
| N02 | C01 | sing | 1.36Å | 1.38Å | Aromatic |
| N02 | N03 | sing | 1.40Å | 1.36Å | Aromatic |
| C01 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| N03 | C04 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.44Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.45Å | |
| C04 | C12 | sing | 1.48Å | 1.50Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C21 | C20 | 122.4° | 120.0° |
| C23 | C21 | N22 | 117.8° | 120.0° |
| C21 | C23 | H233 | 109.5° | 109.4° |
| C21 | C23 | H231 | 109.5° | 109.5° |
| C21 | C23 | H232 | 109.5° | 109.5° |
| C21 | C20 | C18 | 120.9° | 119.8° |
| C20 | C21 | N22 | 119.8° | 119.9° |
| C21 | C20 | H201 | 119.6° | 120.1° |
| C20 | C18 | O19 | 123.3° | 120.1° |
| C20 | C18 | N02 | 118.6° | 119.9° |
| C18 | C20 | H201 | 119.6° | 120.1° |
| C21 | N22 | C01 | 121.2° | 120.2° |
| C21 | N22 | H221 | 119.4° | 119.9° |
| O19 | C18 | N02 | 118.1° | 120.0° |
| C18 | N02 | C01 | 118.9° | 119.8° |
| C18 | N02 | N03 | 130.4° | 132.0° |
| N22 | C01 | N02 | 120.6° | 120.4° |
| N22 | C01 | C05 | 132.8° | 132.3° |
| C01 | N22 | H221 | 119.4° | 119.9° |
| C01 | N02 | N03 | 110.8° | 108.2° |
| N02 | C01 | C05 | 106.6° | 107.3° |
| N02 | N03 | C04 | 108.1° | 109.0° |
| C01 | C05 | C04 | 104.8° | 107.2° |
| C01 | C05 | C06 | 125.3° | 126.4° |
| N03 | C04 | C05 | 109.8° | 108.3° |
| N03 | C04 | C12 | 126.0° | 125.8° |
| C04 | C05 | C06 | 129.9° | 126.4° |
| C05 | C04 | C12 | 124.1° | 125.9° |
| C05 | C06 | C07 | 121.1° | 120.1° |
| C05 | C06 | C11 | 120.4° | 120.1° |
| C04 | C12 | C13 | 121.9° | 120.1° |
| C04 | C12 | C17 | 122.3° | 120.1° |
| C06 | C07 | C08 | 120.5° | 119.9° |
| C07 | C06 | C11 | 118.5° | 119.7° |
| C06 | C07 | H071 | 119.7° | 120.1° |
| C07 | C08 | C09 | 120.6° | 120.1° |
| C08 | C07 | H071 | 119.8° | 120.1° |
| C07 | C08 | H081 | 119.7° | 119.9° |
| C06 | C11 | C10 | 121.2° | 119.9° |
| C06 | C11 | H111 | 119.4° | 120.1° |
| C08 | C09 | C10 | 119.3° | 120.2° |
| C09 | C08 | H081 | 119.7° | 119.9° |
| C08 | C09 | H091 | 120.4° | 119.9° |
| C11 | C10 | C09 | 120.0° | 120.1° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 119.4° | 120.0° |
| C13 | C12 | C17 | 115.8° | 119.8° |
| C12 | C13 | C14 | 122.4° | 119.8° |
| C12 | C13 | H131 | 118.8° | 120.1° |
| C12 | C17 | C16 | 122.0° | 119.9° |
| C12 | C17 | H171 | 119.0° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C14 | C13 | H131 | 118.8° | 120.1° |
| C13 | C14 | H141 | 119.9° | 119.9° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C10 | C09 | H091 | 120.3° | 119.9° |
| C17 | C16 | C15 | 121.7° | 120.1° |
| C16 | C17 | H171 | 119.0° | 120.0° |
| C17 | C16 | H161 | 119.1° | 120.0° |
| C14 | C15 | C16 | 117.7° | 120.2° |
| C14 | C15 | H151 | 121.1° | 119.9° |
| C15 | C14 | H141 | 119.8° | 119.9° |
| C16 | C15 | H151 | 121.2° | 119.9° |
| C15 | C16 | H161 | 119.1° | 119.9° |
| H233 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C21 | C20 | N22 | 179.3° | 180.0° |
| C23 | C21 | C20 | C18 | 179.7° | 180.0° |
| C23 | C21 | N22 | C01 | 179.3° | 180.0° |
| C23 | C21 | C20 | H201 | 0.3° | 0.2° |
| C21 | C23 | H233 | H231 | 120.1° | 120.0° |
| C21 | C23 | H233 | H232 | 120.0° | 119.9° |
| C21 | C23 | H231 | H232 | 120.0° | 120.0° |
| C23 | C21 | N22 | H221 | 0.7° | 0.1° |
| C21 | C20 | C18 | H201 | 180.0° | 179.8° |
| C21 | C20 | C18 | O19 | 179.8° | 180.0° |
| C21 | C20 | C18 | N02 | 0.5° | 0.0° |
| C20 | C21 | N22 | C01 | 0.1° | 0.0° |
| C20 | C21 | C23 | H233 | 180.0° | 0.1° |
| C20 | C21 | C23 | H231 | 60.0° | 120.0° |
| C20 | C21 | C23 | H232 | 60.0° | 120.0° |
| C20 | C21 | N22 | H221 | 179.9° | 180.0° |
| C18 | C20 | C21 | N22 | 0.4° | 0.0° |
| C20 | C18 | O19 | N02 | 179.3° | 180.0° |
| C20 | C18 | N02 | C01 | 0.3° | 0.0° |
| C20 | C18 | N02 | N03 | 179.7° | 179.9° |
| C21 | N22 | C01 | H221 | 180.0° | 180.0° |
| C21 | N22 | C01 | N02 | 0.3° | 0.0° |
| C21 | N22 | C01 | C05 | 179.2° | 179.9° |
| N22 | C21 | C20 | H201 | 179.6° | 179.8° |
| N22 | C21 | C23 | H233 | 0.6° | 180.0° |
| N22 | C21 | C23 | H231 | 120.7° | 60.0° |
| N22 | C21 | C23 | H232 | 119.3° | 60.1° |
| O19 | C18 | N02 | C01 | 179.6° | 180.0° |
| O19 | C18 | N02 | N03 | 1.0° | 0.1° |
| O19 | C18 | C20 | H201 | 0.2° | 0.2° |
| C18 | N02 | C01 | N22 | 0.2° | 0.0° |
| C18 | N02 | C01 | N03 | 179.6° | 179.9° |
| C18 | N02 | C01 | C05 | 179.3° | 179.9° |
| C18 | N02 | N03 | C04 | 179.1° | 180.0° |
| N02 | C18 | C20 | H201 | 179.5° | 179.8° |
| N22 | C01 | N02 | C05 | 179.1° | 179.9° |
| N22 | C01 | N02 | N03 | 179.4° | 179.9° |
| N22 | C01 | C05 | C04 | 179.0° | 179.9° |
| N22 | C01 | C05 | C06 | 2.0° | 0.1° |
| C01 | N02 | N03 | C04 | 0.4° | 0.0° |
| N02 | C01 | C05 | C04 | 0.1° | 0.0° |
| N02 | C01 | C05 | C06 | 179.1° | 180.0° |
| N02 | C01 | N22 | H221 | 179.7° | 180.0° |
| N03 | N02 | C01 | C05 | 0.3° | 0.0° |
| N02 | N03 | C04 | C05 | 0.4° | 0.0° |
| N02 | N03 | C04 | C12 | 178.1° | 180.0° |
| C01 | C05 | C04 | N03 | 0.2° | 0.0° |
| C01 | C05 | C04 | C06 | 178.9° | 180.0° |
| C01 | C05 | C04 | C12 | 178.0° | 180.0° |
| C01 | C05 | C06 | C07 | 39.5° | 65.0° |
| C01 | C05 | C06 | C11 | 139.3° | 114.9° |
| C05 | C01 | N22 | H221 | 0.8° | 0.1° |
| N03 | C04 | C05 | C12 | 177.8° | 180.0° |
| N03 | C04 | C05 | C06 | 178.8° | 180.0° |
| N03 | C04 | C12 | C13 | 62.8° | 35.0° |
| N03 | C04 | C12 | C17 | 117.4° | 145.0° |
| C04 | C05 | C06 | C07 | 141.8° | 115.0° |
| C04 | C05 | C06 | C11 | 39.5° | 65.0° |
| C05 | C04 | C12 | C13 | 114.6° | 145.0° |
| C05 | C04 | C12 | C17 | 65.1° | 35.0° |
| C06 | C05 | C04 | C12 | 0.9° | 0.0° |
| C05 | C06 | C07 | C11 | 178.8° | 180.0° |
| C05 | C06 | C07 | C08 | 179.4° | 179.8° |
| C05 | C06 | C11 | C10 | 179.4° | 180.0° |
| C05 | C06 | C07 | H071 | 0.6° | 0.0° |
| C05 | C06 | C11 | H111 | 0.6° | 0.1° |
| C04 | C12 | C13 | C17 | 179.7° | 180.0° |
| C04 | C12 | C13 | C14 | 179.4° | 180.0° |
| C04 | C12 | C17 | C16 | 179.1° | 179.4° |
| C04 | C12 | C13 | H131 | 0.6° | 0.2° |
| C04 | C12 | C17 | H171 | 0.9° | 0.3° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 0.4° | 0.2° |
| C07 | C06 | C11 | C10 | 0.6° | 0.0° |
| C06 | C07 | C08 | H081 | 179.6° | 180.0° |
| C07 | C06 | C11 | H111 | 179.4° | 180.0° |
| C08 | C07 | C06 | C11 | 0.6° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C06 | C11 | C10 | H111 | 180.0° | 179.9° |
| C06 | C11 | C10 | C09 | 0.4° | 0.2° |
| C06 | C11 | C10 | H101 | 179.6° | 180.0° |
| C11 | C06 | C07 | H071 | 179.4° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C08 | C07 | H071 | 179.6° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | H091 | 179.9° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.6° | 0.6° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C13 | C12 | C17 | H171 | 179.4° | 179.8° |
| C12 | C13 | C14 | H141 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C17 | C16 | H171 | 180.0° | 179.2° |
| C12 | C17 | C16 | C15 | 0.2° | 0.9° |
| C17 | C12 | C13 | H131 | 179.7° | 179.7° |
| C12 | C17 | C16 | H161 | 179.8° | 179.3° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H151 | 179.1° | 180.0° |
| C10 | C09 | C08 | H081 | 179.9° | 179.8° |
| C09 | C10 | C11 | H111 | 179.6° | 179.7° |
| C17 | C16 | C15 | C14 | 0.6° | 0.6° |
| C17 | C16 | C15 | H161 | 180.0° | 179.8° |
| C17 | C16 | C15 | H151 | 179.4° | 179.5° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C15 | C16 | H161 | 179.4° | 179.5° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C15 | C14 | H141 | 179.1° | 179.9° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H101 | C10 | C11 | H111 | 0.4° | 0.1° |
| H131 | C13 | C14 | H141 | 0.4° | 0.1° |
| H151 | C15 | C14 | H141 | 0.9° | 0.0° |
| H151 | C15 | C16 | H161 | 0.6° | 0.4° |
| H171 | C17 | C16 | H161 | 0.1° | 0.1° |
| H071 | C07 | C08 | H081 | 0.4° | 0.2° |
| H081 | C08 | C09 | H091 | 0.1° | 0.2° |
| H233 | C23 | H231 | H232 | 120.0° | 120.0° |
