XJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| CL2 | C25 | sing | 1.74Å | 1.78Å | |
| CL1 | C24 | sing | 1.74Å | 1.78Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.47Å | |
| C22 | C21 | sing | 1.53Å | 1.62Å | |
| C21 | C19 | sing | 1.51Å | 1.53Å | |
| O20 | C19 | doub | 1.21Å | 1.24Å | |
| C19 | N18 | sing | 1.35Å | 1.41Å | |
| N18 | C10 | sing | 1.46Å | 1.45Å | |
| C17 | N15 | sing | 1.47Å | 1.49Å | |
| O16 | C9 | doub | 1.21Å | 1.20Å | |
| N15 | C13 | sing | 1.35Å | 1.38Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N8 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.52Å | 1.58Å | |
| C11 | C5 | sing | 1.52Å | 1.50Å | |
| C10 | C9 | sing | 1.49Å | 1.49Å | |
| C9 | N8 | sing | 1.25Å | 1.38Å | |
| N8 | C7 | sing | 1.43Å | 1.49Å | |
| C7 | C6 | sing | 1.50Å | 1.50Å | |
| C6 | C5 | sing | 1.33Å | 1.45Å | Aromatic |
| C6 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C1 | doub | 1.42Å | 1.45Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C28 | C23 | 124.0° | 120.0° |
| C28 | C26 | C25 | 115.5° | 120.0° |
| C28 | C26 | H26 | 122.3° | 120.0° |
| C26 | C28 | H28 | 118.0° | 119.9° |
| C28 | C23 | C24 | 117.5° | 120.0° |
| C28 | C23 | C22 | 121.2° | 120.0° |
| C23 | C28 | H28 | 118.0° | 120.0° |
| C25 | C27 | C24 | 119.9° | 120.0° |
| C27 | C25 | C26 | 121.8° | 120.0° |
| C27 | C25 | CL2 | 121.7° | 120.0° |
| C25 | C27 | H27 | 120.0° | 120.0° |
| C27 | C24 | CL1 | 123.6° | 120.0° |
| C27 | C24 | C23 | 121.3° | 120.0° |
| C24 | C27 | H27 | 120.1° | 120.0° |
| C26 | C25 | CL2 | 116.6° | 120.0° |
| C25 | C26 | H26 | 122.3° | 120.0° |
| CL1 | C24 | C23 | 115.1° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.0° |
| C23 | C22 | C21 | 110.9° | 109.5° |
| C23 | C22 | H222 | 109.1° | 109.4° |
| C23 | C22 | H221 | 109.1° | 109.5° |
| C22 | C21 | C19 | 108.7° | 109.5° |
| C22 | C21 | H212 | 109.7° | 109.5° |
| C22 | C21 | H211 | 109.6° | 109.5° |
| C21 | C22 | H222 | 109.1° | 109.5° |
| C21 | C22 | H221 | 109.1° | 109.5° |
| C21 | C19 | O20 | 120.9° | 120.0° |
| C21 | C19 | N18 | 117.9° | 120.0° |
| C19 | C21 | H212 | 109.7° | 109.5° |
| C19 | C21 | H211 | 109.7° | 109.5° |
| O20 | C19 | N18 | 121.2° | 120.0° |
| C19 | N18 | C10 | 119.9° | 120.0° |
| C19 | N18 | H18 | 120.0° | 120.0° |
| N18 | C10 | C11 | 105.1° | 109.2° |
| N18 | C10 | C9 | 108.3° | 109.4° |
| N18 | C10 | H10 | 111.6° | 109.4° |
| C10 | N18 | H18 | 120.0° | 120.0° |
| C17 | N15 | C13 | 117.4° | 120.0° |
| N15 | C17 | H173 | 109.5° | 109.5° |
| N15 | C17 | H171 | 109.4° | 109.5° |
| N15 | C17 | H172 | 109.5° | 109.4° |
| C17 | N15 | H15 | 121.3° | 120.0° |
| O16 | C9 | C10 | 121.4° | 111.5° |
| O16 | C9 | N8 | 121.5° | 111.5° |
| N15 | C13 | O14 | 119.8° | 120.0° |
| N15 | C13 | C12 | 117.8° | 120.0° |
| C13 | N15 | H15 | 121.3° | 120.0° |
| O14 | C13 | C12 | 122.4° | 120.0° |
| C13 | C12 | N8 | 107.9° | 109.5° |
| C13 | C12 | H121 | 109.9° | 109.5° |
| C13 | C12 | H122 | 109.8° | 109.5° |
| C12 | N8 | C9 | 120.0° | 114.5° |
| C12 | N8 | C7 | 117.3° | 114.4° |
| N8 | C12 | H121 | 109.9° | 109.5° |
| N8 | C12 | H122 | 109.9° | 109.5° |
| C10 | C11 | C5 | 116.2° | 113.7° |
| C11 | C10 | C9 | 111.2° | 110.3° |
| C11 | C10 | H10 | 109.7° | 109.3° |
| C10 | C11 | H112 | 107.8° | 108.7° |
| C10 | C11 | H111 | 107.8° | 108.6° |
| C11 | C5 | C6 | 125.9° | 133.5° |
| C11 | C5 | C1 | 113.9° | 108.7° |
| C5 | C11 | H112 | 107.8° | 108.7° |
| C5 | C11 | H111 | 107.8° | 108.6° |
| C10 | C9 | N8 | 117.0° | 137.0° |
| C9 | C10 | H10 | 110.9° | 109.3° |
| C9 | N8 | C7 | 121.7° | 131.1° |
| N8 | C7 | C6 | 113.5° | 119.8° |
| N8 | C7 | H71 | 108.4° | 107.4° |
| N8 | C7 | H72 | 108.5° | 107.4° |
| C7 | C6 | C5 | 125.3° | 128.7° |
| C7 | C6 | C4 | 116.4° | 111.2° |
| C6 | C7 | H71 | 108.5° | 107.3° |
| C6 | C7 | H72 | 108.5° | 107.4° |
| C5 | C6 | C4 | 118.2° | 120.1° |
| C6 | C5 | C1 | 120.1° | 117.8° |
| C6 | C4 | C3 | 118.7° | 121.9° |
| C6 | C4 | H4 | 120.7° | 119.1° |
| C5 | C1 | C2 | 121.6° | 122.5° |
| C5 | C1 | H1 | 119.2° | 118.7° |
| C4 | C3 | C2 | 123.5° | 118.4° |
| C4 | C3 | H3 | 118.3° | 120.8° |
| C3 | C4 | H4 | 120.6° | 119.0° |
| C3 | C2 | C1 | 117.9° | 119.1° |
| C3 | C2 | H2 | 121.1° | 120.4° |
| C2 | C3 | H3 | 118.2° | 120.8° |
| C2 | C1 | H1 | 119.2° | 118.8° |
| C1 | C2 | H2 | 121.1° | 120.5° |
| H112 | C11 | H111 | 109.5° | 108.5° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 107.0° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C28 | C23 | H28 | 180.0° | 180.0° |
| C28 | C26 | C25 | C27 | 1.8° | 0.3° |
| C28 | C26 | C25 | H26 | 180.0° | 179.7° |
| C28 | C26 | C25 | CL2 | 178.8° | 180.0° |
| C26 | C28 | C23 | C24 | 1.3° | 0.3° |
| C26 | C28 | C23 | C22 | 179.0° | 180.0° |
| C28 | C23 | C24 | C27 | 2.3° | 0.3° |
| C23 | C28 | C26 | C25 | 0.8° | 0.0° |
| C28 | C23 | C24 | CL1 | 179.5° | 179.8° |
| C28 | C23 | C24 | C22 | 179.7° | 179.6° |
| C28 | C23 | C22 | C21 | 41.6° | 95.3° |
| C28 | C23 | C22 | H222 | 78.6° | 144.7° |
| C28 | C23 | C22 | H221 | 161.8° | 24.7° |
| C23 | C28 | C26 | H26 | 179.3° | 179.7° |
| C25 | C27 | C24 | H27 | 180.0° | 180.0° |
| C27 | C25 | C26 | CL2 | 179.4° | 179.7° |
| C25 | C27 | C24 | CL1 | 179.4° | 179.9° |
| C25 | C27 | C24 | C23 | 1.3° | 0.1° |
| C27 | C25 | C26 | H26 | 178.2° | 180.0° |
| C24 | C27 | C25 | C26 | 0.9° | 0.3° |
| C24 | C27 | C25 | CL2 | 179.7° | 180.0° |
| C27 | C24 | CL1 | C23 | 178.2° | 179.9° |
| C27 | C24 | C23 | C22 | 178.0° | 180.0° |
| C26 | C25 | C27 | H27 | 179.1° | 179.8° |
| C25 | C26 | C28 | H28 | 179.2° | 180.0° |
| CL2 | C25 | C26 | H26 | 1.2° | 0.3° |
| CL2 | C25 | C27 | H27 | 0.3° | 0.1° |
| CL1 | C24 | C23 | C22 | 0.2° | 0.1° |
| CL1 | C24 | C27 | H27 | 0.6° | 0.0° |
| C24 | C23 | C22 | C21 | 138.7° | 85.0° |
| C24 | C23 | C22 | H222 | 101.1° | 34.9° |
| C24 | C23 | C22 | H221 | 18.5° | 154.9° |
| C23 | C24 | C27 | H27 | 178.7° | 179.9° |
| C24 | C23 | C28 | H28 | 178.7° | 179.6° |
| C23 | C22 | C21 | H222 | 120.2° | 119.9° |
| C23 | C22 | C21 | H221 | 120.2° | 120.0° |
| C23 | C22 | C21 | C19 | 39.2° | 180.0° |
| C23 | C22 | C21 | H212 | 80.7° | 60.0° |
| C23 | C22 | C21 | H211 | 159.0° | 60.0° |
| C23 | C22 | H222 | H221 | 119.4° | 120.0° |
| C22 | C23 | C28 | H28 | 1.0° | 0.0° |
| C22 | C21 | C19 | H212 | 119.9° | 120.0° |
| C22 | C21 | C19 | H211 | 119.9° | 120.0° |
| C22 | C21 | C19 | O20 | 57.3° | 0.0° |
| C22 | C21 | C19 | N18 | 124.2° | 180.0° |
| C22 | C21 | H212 | H211 | 120.3° | 120.0° |
| C21 | C22 | H222 | H221 | 119.4° | 120.1° |
| C21 | C19 | O20 | N18 | 178.5° | 180.0° |
| C21 | C19 | N18 | C10 | 176.7° | 180.0° |
| C19 | C21 | H212 | H211 | 120.3° | 120.0° |
| C19 | C21 | C22 | H222 | 159.3° | 60.1° |
| C19 | C21 | C22 | H221 | 81.1° | 60.0° |
| C21 | C19 | N18 | H18 | 3.2° | 0.0° |
| O20 | C19 | N18 | C10 | 4.7° | 0.0° |
| O20 | C19 | C21 | H212 | 177.2° | 120.0° |
| O20 | C19 | C21 | H211 | 62.6° | 120.0° |
| O20 | C19 | N18 | H18 | 175.3° | 180.0° |
| C19 | N18 | C10 | H18 | 180.0° | 180.0° |
| C19 | N18 | C10 | C11 | 89.6° | 154.2° |
| C19 | N18 | C10 | C9 | 151.5° | 85.0° |
| C19 | N18 | C10 | H10 | 29.2° | 34.7° |
| N18 | C19 | C21 | H212 | 4.3° | 60.0° |
| N18 | C19 | C21 | H211 | 115.9° | 60.0° |
| N18 | C10 | C9 | O16 | 6.0° | 110.7° |
| N18 | C10 | C11 | C9 | 117.0° | 120.2° |
| N18 | C10 | C11 | H10 | 120.1° | 119.6° |
| N18 | C10 | C11 | C5 | 174.4° | 61.4° |
| N18 | C10 | C9 | H10 | 122.7° | 119.7° |
| N18 | C10 | C9 | N8 | 172.3° | 69.2° |
| N18 | C10 | C11 | H112 | 53.5° | 177.4° |
| N18 | C10 | C11 | H111 | 64.6° | 59.6° |
| C17 | N15 | C13 | H15 | 180.0° | 179.9° |
| C17 | N15 | C13 | O14 | 0.0° | 0.0° |
| C17 | N15 | C13 | C12 | 177.8° | 180.0° |
| N15 | C17 | H173 | H171 | 120.0° | 120.1° |
| N15 | C17 | H173 | H172 | 120.0° | 119.9° |
| N15 | C17 | H171 | H172 | 120.0° | 120.0° |
| O16 | C9 | N8 | C12 | 5.8° | 15.1° |
| O16 | C9 | C10 | C11 | 108.9° | 129.2° |
| O16 | C9 | C10 | N8 | 178.3° | 179.8° |
| O16 | C9 | N8 | C7 | 174.0° | 164.9° |
| O16 | C9 | C10 | H10 | 128.7° | 9.1° |
| N15 | C13 | O14 | C12 | 177.7° | 180.0° |
| N15 | C13 | C12 | N8 | 171.6° | 180.0° |
| C13 | N15 | C17 | H173 | 180.0° | 179.9° |
| C13 | N15 | C17 | H171 | 60.0° | 60.0° |
| C13 | N15 | C17 | H172 | 60.0° | 60.0° |
| N15 | C13 | C12 | H121 | 68.7° | 60.0° |
| N15 | C13 | C12 | H122 | 51.8° | 60.0° |
| O14 | C13 | C12 | N8 | 10.7° | 0.0° |
| O14 | C13 | C12 | H121 | 109.0° | 120.0° |
| O14 | C13 | C12 | H122 | 130.5° | 120.0° |
| O14 | C13 | N15 | H15 | 180.0° | 180.0° |
| C13 | C12 | N8 | H121 | 119.8° | 120.0° |
| C13 | C12 | N8 | H122 | 119.7° | 120.0° |
| C13 | C12 | N8 | C9 | 97.6° | 90.0° |
| C13 | C12 | N8 | C7 | 93.7° | 89.9° |
| C13 | C12 | H121 | H122 | 120.7° | 120.0° |
| C12 | C13 | N15 | H15 | 2.3° | 0.1° |
| C12 | N8 | C9 | C10 | 172.5° | 164.7° |
| C12 | N8 | C9 | C7 | 168.2° | 180.0° |
| C12 | N8 | C7 | C6 | 122.4° | 176.2° |
| C12 | N8 | C7 | H71 | 1.8° | 53.7° |
| C12 | N8 | C7 | H72 | 117.0° | 61.1° |
| N8 | C12 | H121 | H122 | 120.7° | 120.0° |
| C10 | C11 | C5 | H112 | 121.0° | 121.1° |
| C10 | C11 | C5 | H111 | 121.0° | 121.0° |
| C11 | C10 | C9 | H10 | 122.3° | 120.1° |
| C11 | C10 | C9 | N8 | 72.8° | 51.0° |
| C10 | C11 | C5 | C6 | 12.3° | 44.9° |
| C10 | C11 | C5 | C1 | 165.8° | 135.8° |
| C10 | C11 | H112 | H111 | 117.0° | 118.0° |
| C11 | C10 | N18 | H18 | 90.3° | 25.8° |
| C5 | C11 | C10 | C9 | 68.6° | 58.8° |
| C11 | C5 | C6 | C7 | 2.3° | 9.3° |
| C11 | C5 | C6 | C1 | 178.1° | 179.3° |
| C11 | C5 | C6 | C4 | 177.0° | 174.8° |
| C11 | C5 | C1 | C2 | 178.0° | 176.9° |
| C5 | C11 | C10 | H10 | 54.4° | 179.0° |
| C5 | C11 | H112 | H111 | 116.9° | 117.9° |
| C11 | C5 | C1 | H1 | 2.0° | 3.1° |
| C10 | C9 | N8 | C7 | 4.3° | 15.3° |
| C9 | C10 | C11 | H112 | 170.4° | 62.3° |
| C9 | C10 | C11 | H111 | 52.4° | 179.8° |
| C9 | C10 | N18 | H18 | 28.5° | 95.0° |
| C9 | N8 | C7 | C6 | 69.1° | 3.8° |
| N8 | C9 | C10 | H10 | 49.5° | 171.1° |
| C9 | N8 | C7 | H71 | 170.3° | 126.3° |
| C9 | N8 | C7 | H72 | 51.5° | 118.9° |
| C9 | N8 | C12 | H121 | 142.7° | 149.9° |
| C9 | N8 | C12 | H122 | 22.2° | 30.0° |
| N8 | C7 | C6 | H71 | 120.6° | 122.6° |
| N8 | C7 | C6 | H72 | 120.6° | 122.6° |
| N8 | C7 | C6 | C5 | 48.7° | 3.4° |
| N8 | C7 | C6 | C4 | 136.5° | 172.9° |
| N8 | C7 | H71 | H72 | 118.2° | 115.0° |
| C7 | N8 | C12 | H121 | 26.0° | 30.1° |
| C7 | N8 | C12 | H122 | 146.5° | 150.0° |
| C7 | C6 | C5 | C4 | 174.7° | 176.0° |
| C7 | C6 | C5 | C1 | 175.8° | 171.4° |
| C7 | C6 | C4 | C3 | 176.3° | 173.0° |
| C7 | C6 | C4 | H4 | 3.7° | 7.0° |
| C6 | C7 | H71 | H72 | 118.2° | 115.0° |
| C5 | C6 | C4 | C3 | 1.1° | 3.7° |
| C6 | C5 | C1 | C2 | 0.3° | 2.5° |
| C6 | C5 | C11 | H112 | 133.3° | 76.2° |
| C6 | C5 | C11 | H111 | 108.7° | 165.9° |
| C6 | C5 | C1 | H1 | 179.7° | 177.5° |
| C5 | C6 | C4 | H4 | 178.9° | 176.4° |
| C5 | C6 | C7 | H71 | 169.3° | 119.2° |
| C5 | C6 | C7 | H72 | 71.9° | 126.0° |
| C4 | C6 | C5 | C1 | 1.1° | 4.5° |
| C6 | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | C4 | C3 | C2 | 0.4° | 0.4° |
| C6 | C4 | C3 | H3 | 179.6° | 179.7° |
| C4 | C6 | C7 | H71 | 15.9° | 64.5° |
| C4 | C6 | C7 | H72 | 102.9° | 50.3° |
| C5 | C1 | C2 | C3 | 0.4° | 0.6° |
| C5 | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C5 | C11 | H112 | 44.9° | 103.1° |
| C1 | C5 | C11 | H111 | 73.2° | 14.7° |
| C5 | C1 | C2 | H2 | 179.6° | 179.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 1.7° |
| C4 | C3 | C2 | H2 | 179.6° | 178.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.4° |
| C2 | C3 | C4 | H4 | 179.6° | 179.6° |
| C1 | C2 | C3 | H3 | 179.6° | 178.3° |
| H10 | C10 | C11 | H112 | 66.6° | 57.8° |
| H10 | C10 | C11 | H111 | 175.4° | 60.0° |
| H10 | C10 | N18 | H18 | 150.8° | 145.3° |
| H173 | C17 | H171 | H172 | 120.0° | 120.0° |
| H173 | C17 | N15 | H15 | 0.0° | 0.0° |
| H171 | C17 | N15 | H15 | 120.0° | 120.1° |
| H172 | C17 | N15 | H15 | 120.0° | 120.0° |
| H212 | C21 | C22 | H222 | 39.4° | 180.0° |
| H212 | C21 | C22 | H221 | 159.0° | 60.0° |
| H211 | C21 | C22 | H222 | 80.8° | 59.9° |
| H211 | C21 | C22 | H221 | 38.8° | 180.0° |
| H26 | C26 | C28 | H28 | 0.8° | 0.3° |
| H1 | C1 | C2 | H2 | 0.4° | 0.7° |
| H2 | C2 | C3 | H3 | 0.3° | 1.8° |
| H3 | C3 | C4 | H4 | 0.4° | 0.3° |
