6XP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | C20 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | N18 | sing | 1.35Å | 1.38Å | |
| C19 | O21 | doub | 1.21Å | 1.24Å | |
| C24 | C9 | sing | 1.51Å | 1.50Å | |
| C20 | C1 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.40Å | 1.29Å | |
| N13 | C14 | sing | 1.34Å | 1.37Å | |
| N17 | N18 | sing | 1.37Å | 1.42Å | |
| N17 | C15 | sing | 1.47Å | 1.38Å | |
| O16 | C14 | doub | 1.21Å | 1.24Å | |
| O22 | C4 | sing | 1.36Å | 1.36Å | |
| CL2 | C10 | sing | 1.74Å | 1.72Å | |
| C8 | C7 | sing | 1.38Å | 1.49Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.34Å | |
| C11 | C10 | sing | 1.38Å | 1.48Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.50Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.54Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 1.01Å | 1.00Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C50 | C20 | C19 | 109.4° | 109.5° |
| C50 | C20 | C1 | 108.9° | 109.5° |
| C20 | C50 | H501 | 109.5° | 109.4° |
| C20 | C50 | H502 | 109.5° | 109.5° |
| C20 | C50 | H503 | 109.5° | 109.5° |
| C50 | C20 | H20 | 108.1° | 109.4° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.1° |
| C2 | C1 | C6 | 117.6° | 120.1° |
| C2 | C1 | C20 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C5 | C6 | C1 | 122.0° | 120.1° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C5 | C6 | H6 | 119.0° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C6 | C1 | C20 | 121.6° | 119.9° |
| C1 | C6 | H6 | 119.0° | 120.0° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C3 | C4 | O22 | 119.3° | 120.1° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C5 | C4 | O22 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C20 | C19 | N18 | 119.1° | 120.0° |
| C20 | C19 | O21 | 120.7° | 120.0° |
| C19 | C20 | C1 | 114.2° | 109.5° |
| C19 | C20 | H20 | 108.0° | 109.5° |
| N18 | C19 | O21 | 120.2° | 120.1° |
| C19 | N18 | N17 | 117.7° | 120.0° |
| C19 | N18 | H18 | 121.2° | 120.0° |
| C24 | C9 | C8 | 124.4° | 119.9° |
| C24 | C9 | C12 | 117.8° | 119.9° |
| C9 | C24 | H241 | 109.5° | 109.5° |
| C9 | C24 | H242 | 109.4° | 109.5° |
| C9 | C24 | H243 | 109.5° | 109.5° |
| C1 | C20 | H20 | 108.0° | 109.4° |
| C12 | N13 | C14 | 106.7° | 112.2° |
| N13 | C12 | C11 | 113.9° | 110.2° |
| N13 | C12 | C9 | 127.6° | 130.8° |
| C12 | N13 | H13 | 126.7° | 123.9° |
| N13 | C14 | O16 | 126.5° | 126.4° |
| N13 | C14 | C15 | 108.9° | 107.2° |
| C14 | N13 | H13 | 126.7° | 123.9° |
| N18 | N17 | C15 | 120.4° | 111.0° |
| N17 | N18 | H18 | 121.2° | 120.0° |
| N18 | N17 | H17 | 106.7° | 111.0° |
| N17 | C15 | C11 | 132.5° | 110.4° |
| N17 | C15 | C14 | 120.5° | 110.5° |
| C15 | N17 | H17 | 106.7° | 111.1° |
| N17 | C15 | H15 | 90.0° | 110.5° |
| O16 | C14 | C15 | 124.6° | 126.4° |
| C4 | O22 | H22 | 109.5° | 114.0° |
| CL2 | C10 | C7 | 118.5° | 120.1° |
| CL2 | C10 | C11 | 121.4° | 120.0° |
| C7 | C8 | C9 | 122.6° | 120.4° |
| C8 | C7 | C10 | 121.4° | 119.8° |
| C7 | C8 | H8 | 118.7° | 119.7° |
| C8 | C7 | H7 | 119.3° | 120.1° |
| C8 | C9 | C12 | 117.8° | 120.2° |
| C9 | C8 | H8 | 118.7° | 119.9° |
| C7 | C10 | C11 | 120.1° | 119.9° |
| C10 | C7 | H7 | 119.3° | 120.1° |
| C15 | C11 | C10 | 136.9° | 132.9° |
| C15 | C11 | C12 | 103.5° | 106.4° |
| C11 | C15 | C14 | 107.0° | 104.0° |
| C11 | C15 | H15 | 90.0° | 110.5° |
| C10 | C11 | C12 | 119.6° | 120.8° |
| C11 | C12 | C9 | 118.5° | 119.0° |
| C14 | C15 | H15 | 90.1° | 110.7° |
| H501 | C50 | H502 | 109.5° | 109.5° |
| H501 | C50 | H503 | 109.5° | 109.4° |
| H502 | C50 | H503 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C50 | C20 | C1 | C2 | 44.3° | 120.0° |
| C50 | C20 | C1 | C6 | 136.2° | 60.0° |
| C50 | C20 | C19 | C1 | 122.4° | 120.0° |
| C50 | C20 | C19 | H20 | 117.4° | 120.0° |
| C50 | C20 | C19 | N18 | 152.0° | 60.0° |
| C50 | C20 | C19 | O21 | 28.8° | 120.0° |
| C50 | C20 | C1 | H20 | 117.1° | 119.9° |
| C20 | C50 | H501 | H502 | 120.0° | 120.0° |
| C20 | C50 | H501 | H503 | 120.0° | 120.0° |
| C20 | C50 | H502 | H503 | 120.0° | 120.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C20 | 179.7° | 180.0° |
| C2 | C3 | C4 | O22 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | C20 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C20 | C19 | 78.3° | 120.0° |
| C2 | C1 | C20 | H20 | 161.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C20 | 179.6° | 180.0° |
| C6 | C5 | C4 | O22 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C20 | C19 | 101.2° | 60.0° |
| C6 | C1 | C20 | H20 | 19.1° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | O22 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | O22 | H22 | 180.0° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | O22 | H22 | 0.0° | 90.0° |
| C20 | C19 | N18 | O21 | 179.2° | 180.0° |
| C19 | C20 | C1 | H20 | 120.2° | 120.0° |
| C20 | C19 | N18 | N17 | 9.9° | 180.0° |
| C19 | C20 | C50 | H501 | 180.0° | 60.0° |
| C19 | C20 | C50 | H502 | 60.0° | 60.0° |
| C19 | C20 | C50 | H503 | 60.0° | 179.9° |
| C20 | C19 | N18 | H18 | 170.1° | 0.0° |
| N18 | C19 | C20 | C1 | 85.7° | 180.0° |
| C19 | N18 | N17 | H18 | 180.0° | 180.0° |
| C19 | N18 | N17 | C15 | 171.9° | 179.9° |
| N18 | C19 | C20 | H20 | 34.6° | 60.0° |
| C19 | N18 | N17 | H17 | 66.6° | 56.0° |
| O21 | C19 | C20 | C1 | 93.6° | 0.0° |
| O21 | C19 | N18 | N17 | 169.4° | 0.0° |
| O21 | C19 | C20 | H20 | 146.2° | 120.1° |
| O21 | C19 | N18 | H18 | 10.6° | 179.9° |
| C24 | C9 | C12 | N13 | 0.1° | 0.1° |
| C24 | C9 | C8 | C7 | 179.9° | 179.9° |
| C24 | C9 | C8 | C12 | 180.0° | 180.0° |
| C24 | C9 | C12 | C11 | 180.0° | 180.0° |
| C9 | C24 | H241 | H242 | 120.0° | 120.0° |
| C9 | C24 | H241 | H243 | 120.0° | 120.0° |
| C9 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C9 | C8 | H8 | 0.1° | 0.0° |
| C1 | C20 | C50 | H501 | 54.5° | 180.0° |
| C1 | C20 | C50 | H502 | 174.6° | 60.0° |
| C1 | C20 | C50 | H503 | 65.5° | 60.0° |
| C20 | C1 | C2 | H2 | 0.3° | 0.3° |
| C20 | C1 | C6 | H6 | 0.4° | 0.0° |
| C12 | N13 | C14 | H13 | 180.0° | 179.6° |
| C12 | N13 | C14 | O16 | 179.9° | 180.0° |
| N13 | C12 | C9 | C8 | 179.9° | 179.9° |
| N13 | C12 | C11 | C15 | 0.1° | 0.0° |
| N13 | C12 | C11 | C10 | 179.8° | 180.0° |
| N13 | C12 | C11 | C9 | 179.9° | 180.0° |
| C12 | N13 | C14 | C15 | 0.0° | 0.1° |
| N13 | C14 | C15 | N17 | 180.0° | 118.6° |
| N13 | C14 | O16 | C15 | 180.0° | 179.9° |
| N13 | C14 | C15 | C11 | 0.1° | 0.1° |
| C14 | N13 | C12 | C11 | 0.0° | 0.0° |
| C14 | N13 | C12 | C9 | 179.9° | 180.0° |
| N13 | C14 | C15 | H15 | 90.0° | 118.7° |
| N18 | N17 | C15 | H17 | 121.5° | 124.0° |
| N18 | N17 | C15 | C11 | 171.9° | 60.0° |
| N18 | N17 | C15 | C14 | 7.9° | 54.6° |
| N18 | N17 | C15 | H15 | 98.0° | 177.4° |
| N17 | C15 | C14 | O16 | 0.0° | 61.5° |
| N17 | C15 | C11 | C14 | 179.9° | 118.6° |
| N17 | C15 | C11 | H15 | 90.1° | 122.5° |
| N17 | C15 | C11 | C10 | 0.1° | 61.4° |
| N17 | C15 | C11 | C12 | 179.9° | 118.7° |
| N17 | C15 | C14 | H15 | 90.1° | 122.7° |
| C15 | N17 | N18 | H18 | 8.1° | 0.0° |
| O16 | C14 | C15 | C11 | 179.9° | 180.0° |
| O16 | C14 | N13 | H13 | 0.1° | 0.4° |
| O16 | C14 | C15 | H15 | 90.1° | 61.3° |
| O22 | C4 | C3 | H3 | 0.0° | 0.0° |
| O22 | C4 | C5 | H5 | 0.0° | 0.0° |
| CL2 | C10 | C7 | C8 | 179.9° | 179.9° |
| CL2 | C10 | C7 | C11 | 179.8° | 180.0° |
| CL2 | C10 | C11 | C15 | 0.0° | 0.0° |
| CL2 | C10 | C11 | C12 | 179.8° | 180.0° |
| CL2 | C10 | C7 | H7 | 0.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C10 | H7 | 180.0° | 179.8° |
| C8 | C7 | C10 | C11 | 0.0° | 0.1° |
| C7 | C8 | C9 | C12 | 0.0° | 0.1° |
| C9 | C8 | C7 | C10 | 0.1° | 0.1° |
| C8 | C9 | C12 | C11 | 0.0° | 0.0° |
| C8 | C9 | C24 | H241 | 90.0° | 90.0° |
| C8 | C9 | C24 | H242 | 150.0° | 150.0° |
| C8 | C9 | C24 | H243 | 30.0° | 30.0° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C7 | C10 | C11 | C15 | 179.9° | 180.0° |
| C7 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C7 | C8 | H8 | 179.9° | 180.0° |
| C15 | C11 | C10 | C12 | 179.8° | 180.0° |
| C15 | C11 | C12 | C9 | 180.0° | 180.0° |
| C11 | C15 | C14 | H15 | 90.0° | 118.7° |
| C11 | C15 | N17 | H17 | 50.4° | 64.0° |
| C10 | C11 | C12 | C9 | 0.1° | 0.0° |
| C10 | C11 | C15 | C14 | 179.8° | 180.0° |
| C11 | C10 | C7 | H7 | 180.0° | 180.0° |
| C10 | C11 | C15 | H15 | 90.2° | 61.2° |
| C12 | C11 | C15 | C14 | 0.1° | 0.0° |
| C11 | C12 | N13 | H13 | 180.0° | 179.7° |
| C12 | C11 | C15 | H15 | 90.0° | 118.8° |
| C12 | C9 | C24 | H241 | 90.0° | 90.1° |
| C12 | C9 | C24 | H242 | 30.0° | 30.0° |
| C12 | C9 | C24 | H243 | 150.0° | 150.0° |
| C9 | C12 | N13 | H13 | 0.1° | 0.4° |
| C12 | C9 | C8 | H8 | 179.9° | 179.9° |
| C15 | C14 | N13 | H13 | 179.9° | 179.7° |
| C14 | C15 | N17 | H17 | 129.5° | 178.6° |
| H501 | C50 | H502 | H503 | 120.0° | 120.0° |
| H501 | C50 | C20 | H20 | 62.6° | 60.0° |
| H502 | C50 | C20 | H20 | 57.4° | 180.0° |
| H503 | C50 | C20 | H20 | 177.4° | 59.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.3° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| H18 | N18 | N17 | H17 | 113.5° | 124.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H17 | N17 | C15 | H15 | 140.4° | 58.5° |
| H8 | C8 | C7 | H7 | 0.1° | 0.2° |
