700
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C17 | sing | 1.53Å | 1.58Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.44Å | |
| C17 | N1 | sing | 1.47Å | 1.49Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C18 | O2 | doub | 1.21Å | 1.21Å | |
| C18 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C19 | sing | 1.48Å | 1.48Å | |
| N3 | C22 | sing | 1.48Å | 1.45Å | |
| C19 | C20 | sing | 1.54Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | C22 | sing | 1.54Å | 1.60Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C21 | O3 | doub | 1.21Å | 1.24Å | |
| C21 | O4 | sing | 1.34Å | 1.24Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C9 | C8 | sing | 1.47Å | 1.49Å | |
| C9 | O1 | doub | 1.22Å | 1.21Å | |
| C8 | C7 | doub | 1.36Å | 1.52Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.30Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.51Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.37Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C17 | 113.7° | 109.5° |
| C11 | C10 | H101 | 110.6° | 109.5° |
| C11 | C10 | H102 | 110.6° | 109.5° |
| C10 | C11 | C12 | 121.6° | 120.0° |
| C10 | C11 | C16 | 119.5° | 120.0° |
| C17 | C10 | H101 | 110.7° | 109.5° |
| C17 | C10 | H102 | 110.6° | 109.5° |
| C10 | C17 | C18 | 106.3° | 109.5° |
| C10 | C17 | N1 | 110.1° | 109.5° |
| C10 | C17 | H171 | 112.5° | 109.5° |
| H101 | C10 | H102 | 99.7° | 109.4° |
| C12 | C11 | C16 | 118.9° | 120.0° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | H121 | 120.3° | 120.0° |
| C11 | C16 | C15 | 120.5° | 120.0° |
| C11 | C16 | H161 | 119.8° | 120.0° |
| C13 | C12 | H121 | 119.3° | 120.1° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C14 | C13 | H131 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 119.7° | 120.0° |
| C18 | C17 | N1 | 113.1° | 109.5° |
| C18 | C17 | H171 | 109.4° | 109.4° |
| C17 | C18 | O2 | 118.1° | 120.0° |
| C17 | C18 | N3 | 117.9° | 120.0° |
| N1 | C17 | H171 | 105.6° | 109.4° |
| C17 | N1 | C9 | 122.7° | 120.1° |
| C17 | N1 | HN1 | 122.7° | 120.0° |
| O2 | C18 | N3 | 123.9° | 120.0° |
| C18 | N3 | C19 | 134.1° | 134.5° |
| C18 | N3 | C22 | 129.4° | 134.5° |
| C19 | N3 | C22 | 95.3° | 91.0° |
| N3 | C19 | C20 | 89.2° | 86.1° |
| N3 | C19 | H191 | 120.4° | 113.8° |
| N3 | C19 | H192 | 120.3° | 113.8° |
| N3 | C22 | C20 | 87.6° | 86.0° |
| N3 | C22 | H221 | 121.1° | 113.8° |
| N3 | C22 | H222 | 121.1° | 113.7° |
| C20 | C19 | H191 | 120.3° | 113.8° |
| C20 | C19 | H192 | 120.3° | 113.8° |
| C19 | C20 | C21 | 121.1° | 113.8° |
| C19 | C20 | C22 | 87.4° | 86.4° |
| C19 | C20 | H201 | 121.5° | 113.7° |
| H191 | C19 | H192 | 89.6° | 113.0° |
| C21 | C20 | C22 | 121.0° | 113.8° |
| C21 | C20 | H201 | 88.2° | 112.9° |
| C20 | C21 | O3 | 114.7° | 120.0° |
| C20 | C21 | O4 | 114.4° | 120.0° |
| C22 | C20 | H201 | 121.6° | 113.7° |
| C20 | C22 | H221 | 121.0° | 113.7° |
| C20 | C22 | H222 | 121.0° | 113.9° |
| O3 | C21 | O4 | 130.9° | 120.0° |
| C21 | O4 | HO4 | 114.3° | 120.0° |
| H221 | C22 | H222 | 88.8° | 113.1° |
| C9 | N1 | HN1 | 114.6° | 120.0° |
| N1 | C9 | C8 | 123.2° | 120.1° |
| N1 | C9 | O1 | 121.4° | 120.0° |
| C8 | C9 | O1 | 115.4° | 120.0° |
| C9 | C8 | C7 | 130.9° | 125.5° |
| C9 | C8 | N2 | 122.0° | 125.4° |
| C7 | C8 | N2 | 107.1° | 109.1° |
| C8 | C7 | C6 | 104.6° | 107.8° |
| C8 | C7 | H7 | 127.9° | 126.2° |
| C8 | N2 | C1 | 113.5° | 108.8° |
| C8 | N2 | HN2 | 121.2° | 125.6° |
| C6 | C7 | H7 | 127.4° | 126.1° |
| C7 | C6 | C1 | 103.3° | 106.9° |
| C7 | C6 | C5 | 135.4° | 133.4° |
| C1 | C6 | C5 | 121.2° | 119.7° |
| C6 | C1 | C2 | 121.0° | 119.4° |
| C6 | C1 | N2 | 111.5° | 107.4° |
| C6 | C5 | C4 | 117.7° | 119.8° |
| C6 | C5 | H5 | 120.8° | 120.1° |
| C2 | C1 | N2 | 127.5° | 133.2° |
| C1 | C2 | C3 | 118.1° | 119.8° |
| C1 | C2 | H2 | 121.0° | 120.0° |
| C1 | N2 | HN2 | 125.3° | 125.6° |
| C3 | C2 | H2 | 120.9° | 120.1° |
| C2 | C3 | C4 | 120.9° | 120.6° |
| C2 | C3 | H3 | 119.6° | 119.7° |
| C4 | C3 | H3 | 119.6° | 119.7° |
| C3 | C4 | CL1 | 118.8° | 119.7° |
| C3 | C4 | C5 | 121.0° | 120.6° |
| CL1 | C4 | C5 | 120.2° | 119.7° |
| C4 | C5 | H5 | 121.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C17 | H101 | 125.3° | 120.0° |
| C11 | C10 | C17 | H102 | 125.2° | 120.0° |
| C11 | C10 | H101 | H102 | 116.5° | 120.0° |
| C10 | C11 | C12 | C16 | 179.2° | 179.7° |
| C10 | C11 | C12 | C13 | 179.2° | 180.0° |
| C10 | C11 | C12 | H121 | 0.8° | 0.1° |
| C10 | C11 | C16 | C15 | 179.0° | 179.8° |
| C10 | C11 | C16 | H161 | 1.0° | 0.3° |
| C11 | C10 | C17 | C18 | 61.4° | 180.0° |
| C11 | C10 | C17 | N1 | 175.8° | 60.0° |
| C11 | C10 | C17 | H171 | 58.3° | 60.0° |
| C17 | C10 | H101 | H102 | 116.5° | 120.0° |
| C17 | C10 | C11 | C12 | 104.1° | 90.0° |
| C17 | C10 | C11 | C16 | 75.1° | 90.3° |
| C10 | C17 | C18 | N1 | 120.9° | 120.1° |
| C10 | C17 | C18 | H171 | 121.7° | 120.0° |
| C10 | C17 | N1 | H171 | 121.7° | 120.0° |
| C10 | C17 | C18 | O2 | 80.1° | 120.0° |
| C10 | C17 | C18 | N3 | 95.1° | 59.9° |
| C10 | C17 | N1 | C9 | 177.6° | 90.0° |
| C10 | C17 | N1 | HN1 | 2.4° | 90.0° |
| H101 | C10 | C11 | C12 | 21.2° | 30.0° |
| H101 | C10 | C11 | C16 | 159.6° | 149.7° |
| H101 | C10 | C17 | C18 | 63.9° | 60.0° |
| H101 | C10 | C17 | N1 | 58.9° | 60.0° |
| H101 | C10 | C17 | H171 | 176.4° | 180.0° |
| H102 | C10 | C11 | C12 | 130.7° | 150.0° |
| H102 | C10 | C11 | C16 | 50.1° | 29.7° |
| H102 | C10 | C17 | C18 | 173.4° | 59.9° |
| H102 | C10 | C17 | N1 | 50.6° | 180.0° |
| H102 | C10 | C17 | H171 | 66.9° | 60.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.5° |
| C12 | C11 | C16 | H161 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | H121 | 179.9° | 179.6° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C11 | C16 | C15 | H161 | 180.0° | 179.5° |
| C11 | C16 | C15 | H151 | 179.8° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H141 | 179.7° | 179.9° |
| H121 | C12 | C13 | C14 | 179.7° | 179.9° |
| H121 | C12 | C13 | H131 | 0.2° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| H131 | C13 | C14 | C15 | 179.7° | 180.0° |
| H131 | C13 | C14 | H141 | 0.3° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| H141 | C14 | C15 | C16 | 179.9° | 179.8° |
| H141 | C14 | C15 | H151 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.2° | 0.2° |
| C18 | C17 | N1 | H171 | 119.6° | 119.9° |
| C17 | C18 | O2 | N3 | 175.0° | 179.9° |
| C17 | C18 | N3 | C19 | 13.2° | 180.0° |
| C17 | C18 | N3 | C22 | 177.3° | 0.2° |
| C18 | C17 | N1 | C9 | 63.7° | 150.0° |
| C18 | C17 | N1 | HN1 | 116.3° | 30.1° |
| N1 | C17 | C18 | O2 | 40.8° | 0.1° |
| N1 | C17 | C18 | N3 | 143.9° | 180.0° |
| C17 | N1 | C9 | HN1 | 180.0° | 180.0° |
| C17 | N1 | C9 | C8 | 179.3° | 179.9° |
| C17 | N1 | C9 | O1 | 0.0° | 0.0° |
| H171 | C17 | C18 | O2 | 158.2° | 120.0° |
| H171 | C17 | C18 | N3 | 26.5° | 60.1° |
| H171 | C17 | N1 | C9 | 55.9° | 30.1° |
| H171 | C17 | N1 | HN1 | 124.1° | 150.0° |
| O2 | C18 | N3 | C19 | 171.8° | 0.1° |
| O2 | C18 | N3 | C22 | 7.7° | 179.9° |
| C18 | N3 | C19 | C22 | 167.7° | 179.9° |
| C18 | N3 | C19 | C20 | 173.3° | 155.3° |
| C18 | N3 | C19 | H191 | 48.0° | 41.0° |
| C18 | N3 | C19 | H192 | 61.5° | 90.4° |
| C18 | N3 | C22 | C20 | 173.9° | 155.3° |
| C18 | N3 | C22 | H221 | 60.8° | 90.5° |
| C18 | N3 | C22 | H222 | 48.7° | 40.9° |
| N3 | C19 | C20 | H191 | 125.3° | 114.3° |
| N3 | C19 | C20 | H192 | 125.3° | 114.3° |
| N3 | C19 | H191 | H192 | 125.6° | 131.7° |
| N3 | C19 | C20 | C21 | 130.1° | 138.0° |
| C19 | N3 | C22 | C20 | 5.3° | 24.5° |
| N3 | C19 | C20 | H201 | 120.9° | 90.9° |
| C19 | N3 | C22 | H221 | 130.5° | 89.7° |
| C19 | N3 | C22 | H222 | 120.0° | 138.9° |
| C22 | N3 | C19 | H191 | 119.7° | 138.9° |
| C22 | N3 | C19 | H192 | 130.8° | 89.8° |
| N3 | C22 | C20 | C21 | 130.2° | 138.0° |
| N3 | C22 | C20 | H221 | 125.3° | 114.3° |
| N3 | C22 | C20 | H222 | 125.3° | 114.2° |
| N3 | C22 | C20 | H201 | 120.7° | 90.9° |
| N3 | C22 | H221 | H222 | 126.1° | 131.7° |
| C20 | C19 | H191 | H192 | 125.5° | 131.8° |
| C19 | C20 | C21 | C22 | 107.5° | 96.9° |
| C19 | C20 | C21 | H201 | 126.2° | 131.5° |
| C19 | C20 | C22 | H201 | 125.8° | 114.4° |
| C19 | C20 | C21 | O3 | 25.0° | 1.9° |
| C19 | C20 | C21 | O4 | 157.6° | 178.1° |
| C19 | C20 | C22 | H221 | 130.4° | 90.8° |
| C19 | C20 | C22 | H222 | 120.2° | 137.7° |
| H191 | C19 | C20 | C21 | 4.8° | 107.7° |
| H191 | C19 | C20 | C22 | 120.3° | 137.8° |
| H191 | C19 | C20 | H201 | 113.8° | 23.4° |
| H192 | C19 | C20 | C21 | 104.6° | 23.7° |
| H192 | C19 | C20 | C22 | 130.3° | 90.8° |
| H192 | C19 | C20 | H201 | 4.4° | 154.8° |
| C21 | C20 | C22 | H201 | 109.0° | 131.2° |
| C20 | C21 | O3 | O4 | 176.9° | 180.0° |
| C20 | C21 | O4 | HO4 | 180.0° | 180.0° |
| C21 | C20 | C22 | H221 | 104.5° | 23.7° |
| C21 | C20 | C22 | H222 | 4.9° | 107.8° |
| C22 | C20 | C21 | O3 | 132.5° | 98.8° |
| C22 | C20 | C21 | O4 | 50.1° | 81.2° |
| C20 | C22 | H221 | H222 | 126.1° | 131.9° |
| H201 | C20 | C21 | O3 | 101.2° | 129.7° |
| H201 | C20 | C21 | O4 | 76.2° | 50.4° |
| H201 | C20 | C22 | H221 | 4.6° | 154.8° |
| H201 | C20 | C22 | H222 | 114.0° | 23.4° |
| O3 | C21 | O4 | HO4 | 3.1° | 0.0° |
| N1 | C9 | C8 | O1 | 179.3° | 180.0° |
| N1 | C9 | C8 | C7 | 0.0° | 179.8° |
| N1 | C9 | C8 | N2 | 179.3° | 0.1° |
| HN1 | N1 | C9 | C8 | 0.8° | 0.0° |
| HN1 | N1 | C9 | O1 | 179.9° | 180.0° |
| C9 | C8 | C7 | N2 | 179.4° | 179.9° |
| C9 | C8 | C7 | C6 | 178.6° | 179.8° |
| C9 | C8 | C7 | H7 | 1.4° | 0.2° |
| C9 | C8 | N2 | C1 | 178.6° | 179.9° |
| C9 | C8 | N2 | HN2 | 1.4° | 0.1° |
| O1 | C9 | C8 | C7 | 179.4° | 0.2° |
| O1 | C9 | C8 | N2 | 0.1° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 0.5° | 0.3° |
| C8 | C7 | C6 | C5 | 178.6° | 179.9° |
| C7 | C8 | N2 | C1 | 0.8° | 0.2° |
| C7 | C8 | N2 | HN2 | 179.1° | 179.7° |
| N2 | C8 | C7 | C6 | 0.8° | 0.3° |
| N2 | C8 | C7 | H7 | 179.2° | 179.7° |
| C8 | N2 | C1 | C6 | 0.6° | 0.0° |
| C8 | N2 | C1 | C2 | 179.3° | 180.0° |
| C8 | N2 | C1 | HN2 | 180.0° | 179.9° |
| C7 | C6 | C1 | C5 | 179.2° | 179.8° |
| C7 | C6 | C1 | C2 | 179.8° | 179.8° |
| C7 | C6 | C1 | N2 | 0.0° | 0.2° |
| C7 | C6 | C5 | C4 | 179.0° | 179.7° |
| C7 | C6 | C5 | H5 | 1.0° | 0.3° |
| H7 | C7 | C6 | C1 | 179.5° | 179.7° |
| H7 | C7 | C6 | C5 | 1.5° | 0.1° |
| C6 | C1 | C2 | N2 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C1 | N2 | HN2 | 179.4° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | N2 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | CL1 | 179.7° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | N2 | HN2 | 0.8° | 0.0° |
| N2 | C1 | C2 | C3 | 179.0° | 180.0° |
| N2 | C1 | C2 | H2 | 1.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | CL1 | C5 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| H3 | C3 | C4 | CL1 | 0.1° | 0.1° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| CL1 | C4 | C5 | H5 | 0.3° | 0.0° |
