A25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | O8 | sing | 1.37Å | 1.41Å | |
| C2 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N10 | sing | 1.42Å | 1.41Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | CL7 | sing | 1.72Å | 1.73Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| O8 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C23 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| N10 | C11 | sing | 1.39Å | 1.39Å | |
| N10 | H10 | sing | 1.02Å | 1.00Å | |
| C11 | O13 | doub | 1.23Å | 1.23Å | |
| C11 | N12 | sing | 1.39Å | 1.36Å | |
| N12 | C14 | sing | 1.41Å | 1.38Å | |
| N12 | H12 | sing | 1.02Å | 1.00Å | |
| C14 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | N15 | doub | 1.35Å | 1.37Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | O20 | sing | 1.37Å | 1.40Å | |
| C17 | N18 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.2° |
| C2 | C1 | H1 | 119.5° | 121.8° |
| C1 | C2 | O8 | 124.8° | 123.6° |
| C1 | C2 | C3 | 119.2° | 120.2° |
| C6 | C1 | H1 | 119.6° | 118.0° |
| C1 | C6 | C5 | 119.0° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.2° |
| O8 | C2 | C3 | 116.0° | 116.2° |
| C2 | O8 | C9 | 117.8° | 117.0° |
| C2 | C3 | C4 | 119.2° | 118.8° |
| C2 | C3 | N10 | 119.2° | 117.6° |
| C4 | C3 | N10 | 121.6° | 123.6° |
| C3 | C4 | C5 | 120.0° | 120.6° |
| C3 | C4 | H4 | 120.0° | 122.7° |
| C3 | N10 | C11 | 126.8° | 127.9° |
| C3 | N10 | H10 | 116.6° | 114.6° |
| C5 | C4 | H4 | 120.0° | 116.8° |
| C4 | C5 | C6 | 121.7° | 120.3° |
| C4 | C5 | CL7 | 119.0° | 119.9° |
| C6 | C5 | CL7 | 119.3° | 119.8° |
| C5 | C6 | H6 | 120.5° | 119.9° |
| O8 | C9 | C23 | 109.6° | 107.4° |
| O8 | C9 | H91 | 109.4° | 110.6° |
| O8 | C9 | H92 | 109.4° | 110.0° |
| C23 | C9 | H91 | 109.4° | 109.9° |
| C23 | C9 | H92 | 109.4° | 108.9° |
| C9 | C23 | C24 | 109.4° | 111.4° |
| C9 | C23 | H231 | 109.5° | 109.7° |
| C9 | C23 | H232 | 109.5° | 108.5° |
| H91 | C9 | H92 | 109.5° | 110.0° |
| C11 | N10 | H10 | 116.6° | 117.4° |
| N10 | C11 | O13 | 123.6° | 125.2° |
| N10 | C11 | N12 | 116.5° | 116.2° |
| O13 | C11 | N12 | 119.9° | 118.6° |
| C11 | N12 | C14 | 131.6° | 130.0° |
| C11 | N12 | H12 | 114.2° | 114.8° |
| C14 | N12 | H12 | 114.2° | 115.2° |
| N12 | C14 | C19 | 123.7° | 117.1° |
| N12 | C14 | N15 | 116.2° | 122.8° |
| C19 | C14 | N15 | 120.1° | 120.1° |
| C14 | C19 | N18 | 122.0° | 123.1° |
| C14 | C19 | H19 | 119.0° | 122.2° |
| C14 | N15 | C16 | 118.5° | 117.0° |
| N15 | C16 | C17 | 120.4° | 122.3° |
| N15 | C16 | O20 | 114.5° | 116.5° |
| C17 | C16 | O20 | 125.0° | 121.0° |
| C16 | C17 | N18 | 121.4° | 121.4° |
| C16 | C17 | H17 | 119.3° | 122.6° |
| C16 | O20 | C21 | 118.2° | 111.2° |
| N18 | C17 | H17 | 119.3° | 116.0° |
| C17 | N18 | C19 | 117.6° | 116.2° |
| N18 | C19 | H19 | 119.0° | 114.7° |
| O20 | C21 | C22 | 110.4° | 108.6° |
| O20 | C21 | H211 | 109.2° | 111.5° |
| O20 | C21 | H212 | 109.0° | 109.0° |
| C22 | C21 | H211 | 109.2° | 110.3° |
| C22 | C21 | H212 | 109.0° | 109.0° |
| C21 | C22 | C24 | 110.2° | 113.5° |
| C21 | C22 | H221 | 109.2° | 109.8° |
| C21 | C22 | H222 | 109.1° | 108.2° |
| H211 | C21 | H212 | 110.2° | 108.3° |
| C24 | C22 | H221 | 109.2° | 110.4° |
| C24 | C22 | H222 | 109.0° | 107.4° |
| C22 | C24 | C23 | 127.2° | 113.3° |
| C22 | C24 | H241 | 103.9° | 108.5° |
| C22 | C24 | H242 | 99.8° | 109.6° |
| H221 | C22 | H222 | 110.1° | 107.3° |
| C24 | C23 | H231 | 109.5° | 109.0° |
| C24 | C23 | H232 | 109.5° | 110.5° |
| C23 | C24 | H241 | 104.0° | 108.4° |
| C23 | C24 | H242 | 99.8° | 110.8° |
| H231 | C23 | H232 | 109.4° | 107.6° |
| H241 | C24 | H242 | 124.7° | 106.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.4° |
| C1 | C2 | O8 | C3 | 180.0° | 178.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | N10 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | O8 | C9 | 22.9° | 24.6° |
| C6 | C1 | C2 | O8 | 180.0° | 179.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.4° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | CL7 | 179.9° | 179.7° |
| H1 | C1 | C2 | O8 | 0.0° | 0.4° |
| H1 | C1 | C2 | C3 | 180.0° | 179.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.6° |
| O8 | C2 | C3 | C4 | 179.9° | 178.8° |
| O8 | C2 | C3 | N10 | 0.1° | 1.6° |
| C2 | O8 | C9 | C23 | 162.3° | 168.5° |
| C2 | O8 | C9 | H91 | 42.3° | 71.5° |
| C2 | O8 | C9 | H92 | 77.7° | 50.2° |
| C2 | C3 | C4 | N10 | 179.8° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 178.7° |
| C3 | C2 | O8 | C9 | 157.1° | 156.7° |
| C2 | C3 | N10 | C11 | 170.8° | 171.7° |
| C2 | C3 | N10 | H10 | 9.1° | 3.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | CL7 | 180.0° | 180.0° |
| C4 | C3 | N10 | C11 | 9.4° | 7.9° |
| C4 | C3 | N10 | H10 | 170.6° | 176.5° |
| N10 | C3 | C4 | C5 | 179.9° | 179.3° |
| N10 | C3 | C4 | H4 | 0.1° | 1.7° |
| C3 | N10 | C11 | H10 | 180.0° | 175.5° |
| C3 | N10 | C11 | O13 | 0.0° | 2.9° |
| C3 | N10 | C11 | N12 | 179.8° | 178.9° |
| C4 | C5 | C6 | CL7 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.6° |
| H4 | C4 | C5 | C6 | 180.0° | 178.7° |
| H4 | C4 | C5 | CL7 | 0.0° | 1.0° |
| CL7 | C5 | C6 | H6 | 0.1° | 0.0° |
| O8 | C9 | C23 | H91 | 120.0° | 120.4° |
| O8 | C9 | C23 | H92 | 120.0° | 119.1° |
| O8 | C9 | H91 | H92 | 120.0° | 121.7° |
| O8 | C9 | C23 | C24 | 103.2° | 71.1° |
| O8 | C9 | C23 | H231 | 16.8° | 168.1° |
| O8 | C9 | C23 | H232 | 136.8° | 50.7° |
| C23 | C9 | H91 | H92 | 120.0° | 119.9° |
| C9 | C23 | C24 | C22 | 82.5° | 164.2° |
| C9 | C23 | C24 | H231 | 120.0° | 121.2° |
| C9 | C23 | C24 | H232 | 120.0° | 120.7° |
| C9 | C23 | H231 | H232 | 120.1° | 117.9° |
| C9 | C23 | C24 | H241 | 37.5° | 75.3° |
| C9 | C23 | C24 | H242 | 167.1° | 40.6° |
| H91 | C9 | C23 | C24 | 136.8° | 49.2° |
| H91 | C9 | C23 | H231 | 103.2° | 71.6° |
| H91 | C9 | C23 | H232 | 16.8° | 171.1° |
| H92 | C9 | C23 | C24 | 16.8° | 169.8° |
| H92 | C9 | C23 | H231 | 136.8° | 48.9° |
| H92 | C9 | C23 | H232 | 103.2° | 68.4° |
| N10 | C11 | O13 | N12 | 179.8° | 178.1° |
| N10 | C11 | N12 | C14 | 0.2° | 6.3° |
| N10 | C11 | N12 | H12 | 179.8° | 174.6° |
| H10 | N10 | C11 | O13 | 180.0° | 172.6° |
| H10 | N10 | C11 | N12 | 0.2° | 5.5° |
| O13 | C11 | N12 | C14 | 179.6° | 175.4° |
| O13 | C11 | N12 | H12 | 0.3° | 3.7° |
| C11 | N12 | C14 | H12 | 180.0° | 179.1° |
| C11 | N12 | C14 | C19 | 156.9° | 177.0° |
| C11 | N12 | C14 | N15 | 23.3° | 4.2° |
| N12 | C14 | C19 | N15 | 179.8° | 178.8° |
| N12 | C14 | N15 | C16 | 179.8° | 179.3° |
| N12 | C14 | C19 | N18 | 179.9° | 179.1° |
| N12 | C14 | C19 | H19 | 0.1° | 0.8° |
| H12 | N12 | C14 | C19 | 23.1° | 3.9° |
| H12 | N12 | C14 | N15 | 156.8° | 174.9° |
| C19 | C14 | N15 | C16 | 0.0° | 0.6° |
| C14 | C19 | N18 | C17 | 0.2° | 0.3° |
| C14 | C19 | N18 | H19 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 0.1° | 1.0° |
| C14 | N15 | C16 | O20 | 179.8° | 176.5° |
| N15 | C14 | C19 | N18 | 0.1° | 0.3° |
| N15 | C14 | C19 | H19 | 179.9° | 179.6° |
| N15 | C16 | C17 | O20 | 179.9° | 175.3° |
| N15 | C16 | C17 | N18 | 0.0° | 1.0° |
| N15 | C16 | C17 | H17 | 180.0° | 178.2° |
| N15 | C16 | O20 | C21 | 135.6° | 111.2° |
| C16 | C17 | N18 | H17 | 180.0° | 179.3° |
| C16 | C17 | N18 | C19 | 0.1° | 0.7° |
| C17 | C16 | O20 | C21 | 44.5° | 73.2° |
| O20 | C16 | C17 | N18 | 179.9° | 176.4° |
| O20 | C16 | C17 | H17 | 0.1° | 2.8° |
| C16 | O20 | C21 | C22 | 85.6° | 158.7° |
| C16 | O20 | C21 | H211 | 34.3° | 36.9° |
| C16 | O20 | C21 | H212 | 154.7° | 82.6° |
| C17 | N18 | C19 | H19 | 179.8° | 179.6° |
| H17 | C17 | N18 | C19 | 179.9° | 178.6° |
| O20 | C21 | C22 | H211 | 120.0° | 122.5° |
| O20 | C21 | C22 | H212 | 119.6° | 118.7° |
| O20 | C21 | H211 | H212 | 119.6° | 120.0° |
| O20 | C21 | C22 | C24 | 86.9° | 55.0° |
| O20 | C21 | C22 | H221 | 33.1° | 179.1° |
| O20 | C21 | C22 | H222 | 153.4° | 64.1° |
| C22 | C21 | H211 | H212 | 119.7° | 119.2° |
| C21 | C22 | C24 | H221 | 120.0° | 123.8° |
| C21 | C22 | C24 | H222 | 119.7° | 119.6° |
| C21 | C22 | H221 | H222 | 119.7° | 117.4° |
| C21 | C22 | C24 | C23 | 63.6° | 70.2° |
| C21 | C22 | C24 | H241 | 176.4° | 169.3° |
| C21 | C22 | C24 | H242 | 46.7° | 54.0° |
| H211 | C21 | C22 | C24 | 153.1° | 67.5° |
| H211 | C21 | C22 | H221 | 86.9° | 56.6° |
| H211 | C21 | C22 | H222 | 33.5° | 173.4° |
| H212 | C21 | C22 | C24 | 32.7° | 173.7° |
| H212 | C21 | C22 | H221 | 152.7° | 62.2° |
| H212 | C21 | C22 | H222 | 86.9° | 54.6° |
| C24 | C22 | H221 | H222 | 119.7° | 116.7° |
| C22 | C24 | C23 | H241 | 120.0° | 120.5° |
| C22 | C24 | C23 | H242 | 110.4° | 123.6° |
| C22 | C24 | C23 | H231 | 37.5° | 74.6° |
| C22 | C24 | C23 | H232 | 157.5° | 43.5° |
| C22 | C24 | H241 | H242 | 112.6° | 117.6° |
| H221 | C22 | C24 | C23 | 56.4° | 53.6° |
| H221 | C22 | C24 | H241 | 63.6° | 66.8° |
| H221 | C22 | C24 | H242 | 166.7° | 177.8° |
| H222 | C22 | C24 | C23 | 176.7° | 170.2° |
| H222 | C22 | C24 | H241 | 56.7° | 49.8° |
| H222 | C22 | C24 | H242 | 72.9° | 65.5° |
| C24 | C23 | H231 | H232 | 120.0° | 119.9° |
| C23 | C24 | H241 | H242 | 112.7° | 119.0° |
| H231 | C23 | C24 | H241 | 157.5° | 45.9° |
| H231 | C23 | C24 | H242 | 72.9° | 161.8° |
| H232 | C23 | C24 | H241 | 82.5° | 164.0° |
| H232 | C23 | C24 | H242 | 47.1° | 80.1° |
