6K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C28 | sing | 1.38Å | 1.38Å | |
| N30 | C28 | doub | 1.33Å | 1.36Å | Aromatic |
| N30 | C31 | sing | 1.32Å | 1.35Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C31 | N32 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.44Å | |
| C7 | C6 | sing | 1.47Å | 1.43Å | |
| C27 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C27 | C33 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.45Å | Aromatic |
| C15 | N17 | sing | 1.35Å | 1.36Å | |
| C15 | N14 | sing | 1.35Å | 1.35Å | |
| C15 | O16 | doub | 1.22Å | 1.26Å | |
| N17 | C18 | sing | 1.40Å | 1.43Å | |
| C18 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.39Å | |
| C13 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| N32 | C33 | sing | 1.33Å | 1.33Å | Aromatic |
| C33 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.38Å | |
| C21 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| C5 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| N4 | C2 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N29 | H17 | sing | 0.97Å | 1.00Å | |
| N29 | H18 | sing | 0.97Å | 1.00Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N29 | C28 | N30 | 122.8° | 120.8° |
| N29 | C28 | C27 | 119.9° | 120.8° |
| C28 | N29 | H17 | 109.5° | 120.0° |
| C28 | N29 | H18 | 109.5° | 120.0° |
| C28 | N30 | C31 | 122.6° | 120.9° |
| N30 | C28 | C27 | 117.3° | 118.3° |
| N30 | C31 | N32 | 120.9° | 122.7° |
| N30 | C31 | H19 | 119.5° | 118.6° |
| C28 | C27 | C6 | 135.0° | 135.1° |
| C28 | C27 | C33 | 118.3° | 118.8° |
| O8 | C7 | C9 | 119.6° | 120.0° |
| O8 | C7 | C6 | 118.4° | 120.0° |
| C31 | N32 | C33 | 120.6° | 120.7° |
| N32 | C31 | H19 | 119.5° | 118.7° |
| C9 | C7 | C6 | 121.7° | 120.0° |
| C7 | C9 | C26 | 119.1° | 120.9° |
| C7 | C9 | C10 | 128.4° | 120.9° |
| C7 | C6 | C27 | 131.3° | 126.9° |
| C7 | C6 | C5 | 123.5° | 126.9° |
| C6 | C27 | C33 | 106.6° | 106.1° |
| C27 | C6 | C5 | 103.6° | 106.2° |
| C27 | C33 | N32 | 120.2° | 118.5° |
| C27 | C33 | N4 | 108.5° | 107.5° |
| C20 | C19 | C18 | 120.2° | 119.9° |
| C19 | C20 | C21 | 117.2° | 120.1° |
| C19 | C20 | H3 | 121.4° | 119.9° |
| C20 | C19 | H15 | 119.9° | 120.0° |
| C19 | C18 | N17 | 125.8° | 120.0° |
| C19 | C18 | C24 | 121.1° | 119.9° |
| C18 | C19 | H15 | 119.9° | 120.0° |
| C9 | C26 | C13 | 122.9° | 118.9° |
| C26 | C9 | C10 | 112.5° | 118.2° |
| C9 | C26 | H4 | 118.5° | 120.5° |
| C26 | C13 | N14 | 126.6° | 119.6° |
| C26 | C13 | N12 | 121.4° | 120.7° |
| C13 | C26 | H4 | 118.6° | 120.6° |
| C20 | C21 | F22 | 117.4° | 120.0° |
| C20 | C21 | C23 | 123.8° | 120.1° |
| C21 | C20 | H3 | 121.4° | 119.9° |
| C9 | C10 | C11 | 121.8° | 119.2° |
| C9 | C10 | H2 | 119.1° | 120.4° |
| C6 | C5 | N4 | 109.9° | 109.7° |
| C6 | C5 | H1 | 125.1° | 125.2° |
| N17 | C15 | N14 | 119.1° | 120.0° |
| N17 | C15 | O16 | 123.2° | 120.0° |
| C15 | N17 | C18 | 121.3° | 120.0° |
| C15 | N17 | H14 | 119.4° | 120.0° |
| N14 | C15 | O16 | 116.6° | 120.0° |
| C15 | N14 | C13 | 129.4° | 120.0° |
| C15 | N14 | H13 | 115.3° | 120.0° |
| N17 | C18 | C24 | 113.0° | 120.1° |
| C18 | N17 | H14 | 119.4° | 120.0° |
| C18 | C24 | C23 | 119.3° | 119.9° |
| C18 | C24 | F25 | 121.9° | 120.1° |
| N14 | C13 | N12 | 111.8° | 119.6° |
| C13 | N14 | H13 | 115.3° | 120.0° |
| C13 | N12 | C11 | 117.8° | 122.0° |
| N32 | C33 | N4 | 131.3° | 134.0° |
| C33 | N4 | C5 | 111.1° | 110.6° |
| C33 | N4 | C2 | 119.7° | 124.7° |
| C10 | C11 | N12 | 121.6° | 121.0° |
| C11 | C10 | H2 | 119.1° | 120.4° |
| C10 | C11 | H12 | 119.2° | 119.5° |
| F22 | C21 | C23 | 118.8° | 120.0° |
| C21 | C23 | C24 | 118.5° | 120.0° |
| C21 | C23 | H16 | 120.8° | 120.0° |
| N12 | C11 | H12 | 119.2° | 119.5° |
| C23 | C24 | F25 | 118.9° | 120.0° |
| C24 | C23 | H16 | 120.8° | 120.0° |
| C5 | N4 | C2 | 129.3° | 124.7° |
| N4 | C5 | H1 | 125.0° | 125.1° |
| N4 | C2 | C3 | 114.1° | 109.5° |
| N4 | C2 | C1 | 109.3° | 109.5° |
| N4 | C2 | H8 | 104.7° | 109.5° |
| C3 | C2 | C1 | 118.5° | 109.5° |
| C3 | C2 | H8 | 104.3° | 109.4° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 104.4° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H17 | N29 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C28 | N30 | C27 | 179.7° | 179.9° |
| N29 | C28 | N30 | C31 | 178.8° | 180.0° |
| N29 | C28 | C27 | C6 | 4.4° | 0.1° |
| N29 | C28 | C27 | C33 | 178.2° | 179.7° |
| C28 | N29 | H17 | H18 | 120.0° | 179.9° |
| C28 | N30 | C31 | N32 | 0.4° | 0.6° |
| N30 | C28 | C27 | C6 | 175.9° | 180.0° |
| N30 | C28 | C27 | C33 | 1.5° | 0.4° |
| N30 | C28 | N29 | H17 | 0.0° | 175.0° |
| N30 | C28 | N29 | H18 | 120.0° | 5.1° |
| C28 | N30 | C31 | H19 | 179.6° | 180.0° |
| C31 | N30 | C28 | C27 | 0.9° | 0.1° |
| N30 | C31 | N32 | H19 | 180.0° | 179.4° |
| N30 | C31 | N32 | C33 | 0.4° | 0.9° |
| C28 | C27 | C6 | C7 | 12.1° | 0.1° |
| C28 | C27 | C6 | C33 | 177.6° | 179.6° |
| C28 | C27 | C6 | C5 | 177.7° | 179.9° |
| C28 | C27 | C33 | N32 | 1.6° | 0.1° |
| C28 | C27 | C33 | N4 | 179.1° | 179.8° |
| C27 | C28 | N29 | H17 | 179.7° | 4.9° |
| C27 | C28 | N29 | H18 | 60.2° | 175.0° |
| O8 | C7 | C9 | C6 | 173.7° | 180.0° |
| O8 | C7 | C6 | C27 | 12.4° | 104.2° |
| O8 | C7 | C9 | C26 | 14.2° | 5.0° |
| O8 | C7 | C9 | C10 | 165.9° | 175.0° |
| O8 | C7 | C6 | C5 | 150.7° | 75.9° |
| C31 | N32 | C33 | C27 | 1.1° | 0.5° |
| C31 | N32 | C33 | N4 | 179.9° | 179.1° |
| C9 | C7 | C6 | C27 | 173.8° | 75.8° |
| C7 | C9 | C26 | C10 | 179.9° | 180.0° |
| C7 | C9 | C26 | C13 | 171.3° | 179.5° |
| C9 | C7 | C6 | C5 | 23.1° | 104.2° |
| C7 | C9 | C10 | C11 | 177.3° | 180.0° |
| C7 | C9 | C10 | H2 | 2.6° | 0.3° |
| C7 | C9 | C26 | H4 | 8.7° | 0.1° |
| C7 | C6 | C27 | C5 | 165.6° | 180.0° |
| C7 | C6 | C27 | C33 | 170.3° | 179.7° |
| C6 | C7 | C9 | C26 | 159.5° | 175.1° |
| C6 | C7 | C9 | C10 | 20.4° | 5.0° |
| C7 | C6 | C5 | N4 | 172.2° | 180.0° |
| C7 | C6 | C5 | H1 | 7.7° | 0.3° |
| C6 | C27 | C33 | N32 | 176.5° | 179.8° |
| C6 | C27 | C33 | N4 | 2.8° | 0.5° |
| C27 | C6 | C5 | N4 | 5.2° | 0.0° |
| C27 | C6 | C5 | H1 | 174.8° | 179.7° |
| C33 | C27 | C6 | C5 | 4.7° | 0.3° |
| C27 | C33 | N32 | N4 | 179.1° | 179.7° |
| C27 | C33 | N4 | C5 | 0.6° | 0.5° |
| C27 | C33 | N4 | C2 | 179.1° | 179.6° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C20 | C19 | C18 | N17 | 175.6° | 179.8° |
| C20 | C19 | C18 | C24 | 0.7° | 0.5° |
| C19 | C20 | C21 | F22 | 179.8° | 179.7° |
| C19 | C20 | C21 | C23 | 1.5° | 0.3° |
| C18 | C19 | C20 | C21 | 1.3° | 0.0° |
| C19 | C18 | N17 | C15 | 34.1° | 24.3° |
| C19 | C18 | N17 | C24 | 176.6° | 179.3° |
| C19 | C18 | C24 | C23 | 0.2° | 0.7° |
| C19 | C18 | C24 | F25 | 179.2° | 179.7° |
| C18 | C19 | C20 | H3 | 178.7° | 179.7° |
| C19 | C18 | N17 | H14 | 146.0° | 155.7° |
| C9 | C26 | C13 | H4 | 180.0° | 179.6° |
| C9 | C26 | C13 | N14 | 167.2° | 179.8° |
| C9 | C26 | C13 | N12 | 17.4° | 0.7° |
| C26 | C9 | C10 | C11 | 2.7° | 0.0° |
| C26 | C9 | C10 | H2 | 177.3° | 179.7° |
| C13 | C26 | C9 | C10 | 8.6° | 0.4° |
| C26 | C13 | N14 | C15 | 25.6° | 174.7° |
| C26 | C13 | N14 | N12 | 175.8° | 179.5° |
| C26 | C13 | N12 | C11 | 13.0° | 0.5° |
| C26 | C13 | N14 | H13 | 154.4° | 5.3° |
| C20 | C21 | F22 | C23 | 178.3° | 180.0° |
| C20 | C21 | C23 | C24 | 1.1° | 0.1° |
| C21 | C20 | C19 | H15 | 178.7° | 180.0° |
| C20 | C21 | C23 | H16 | 179.0° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 6.5° | 0.2° |
| C10 | C9 | C26 | H4 | 171.4° | 180.0° |
| C9 | C10 | C11 | H12 | 173.5° | 179.7° |
| C6 | C5 | N4 | C33 | 3.7° | 0.3° |
| C6 | C5 | N4 | H1 | 180.0° | 179.7° |
| C6 | C5 | N4 | C2 | 177.9° | 179.8° |
| N17 | C15 | N14 | O16 | 168.7° | 180.0° |
| C15 | N17 | C18 | H14 | 180.0° | 180.0° |
| C15 | N17 | C18 | C24 | 142.5° | 156.4° |
| N17 | C15 | N14 | C13 | 178.5° | 174.8° |
| N17 | C15 | N14 | H13 | 1.5° | 5.1° |
| N14 | C15 | N17 | C18 | 173.8° | 174.5° |
| C15 | N14 | C13 | H13 | 180.0° | 180.0° |
| C15 | N14 | C13 | N12 | 158.7° | 5.7° |
| N14 | C15 | N17 | H14 | 6.2° | 5.5° |
| O16 | C15 | N17 | C18 | 5.9° | 5.5° |
| O16 | C15 | N14 | C13 | 12.9° | 5.2° |
| O16 | C15 | N14 | H13 | 167.1° | 174.9° |
| O16 | C15 | N17 | H14 | 174.1° | 174.5° |
| N17 | C18 | C24 | C23 | 176.5° | 180.0° |
| N17 | C18 | C24 | F25 | 2.4° | 0.4° |
| N17 | C18 | C19 | H15 | 4.4° | 0.2° |
| C18 | C24 | C23 | C21 | 0.4° | 0.4° |
| C18 | C24 | C23 | F25 | 179.0° | 179.6° |
| C24 | C18 | N17 | H14 | 37.5° | 23.6° |
| C24 | C18 | C19 | H15 | 179.3° | 179.5° |
| C18 | C24 | C23 | H16 | 179.7° | 179.5° |
| N14 | C13 | N12 | C11 | 171.0° | 180.0° |
| N14 | C13 | C26 | H4 | 12.8° | 0.2° |
| C13 | N12 | C11 | C10 | 1.5° | 0.0° |
| N12 | C13 | C26 | H4 | 162.6° | 179.7° |
| C13 | N12 | C11 | H12 | 178.5° | 180.0° |
| N12 | C13 | N14 | H13 | 21.3° | 174.2° |
| N32 | C33 | N4 | C5 | 179.7° | 179.8° |
| N32 | C33 | N4 | C2 | 1.8° | 0.1° |
| C33 | N32 | C31 | H19 | 179.6° | 179.7° |
| C33 | N4 | C5 | C2 | 178.3° | 179.9° |
| C33 | N4 | C2 | C3 | 127.7° | 120.0° |
| C33 | N4 | C2 | C1 | 97.1° | 120.0° |
| C33 | N4 | C5 | H1 | 176.2° | 180.0° |
| C33 | N4 | C2 | H8 | 14.3° | 0.0° |
| C10 | C11 | N12 | H12 | 180.0° | 180.0° |
| F22 | C21 | C23 | C24 | 179.3° | 179.9° |
| F22 | C21 | C20 | H3 | 0.2° | 0.0° |
| F22 | C21 | C23 | H16 | 0.7° | 0.0° |
| C21 | C23 | C24 | H16 | 180.0° | 179.9° |
| C21 | C23 | C24 | F25 | 179.3° | 180.0° |
| C23 | C21 | C20 | H3 | 178.4° | 180.0° |
| N12 | C11 | C10 | H2 | 173.5° | 179.9° |
| F25 | C24 | C23 | H16 | 0.7° | 0.1° |
| C5 | N4 | C2 | C3 | 54.1° | 60.0° |
| C5 | N4 | C2 | C1 | 81.1° | 60.1° |
| C5 | N4 | C2 | H8 | 167.5° | 179.9° |
| N4 | C2 | C3 | C1 | 130.8° | 120.0° |
| N4 | C2 | C3 | H8 | 113.7° | 120.0° |
| N4 | C2 | C1 | H8 | 111.6° | 120.0° |
| C2 | N4 | C5 | H1 | 2.1° | 0.1° |
| N4 | C2 | C1 | H5 | 180.0° | 180.0° |
| N4 | C2 | C1 | H6 | 60.0° | 60.0° |
| N4 | C2 | C1 | H7 | 60.0° | 60.0° |
| N4 | C2 | C3 | H9 | 180.0° | 60.0° |
| N4 | C2 | C3 | H10 | 60.0° | 60.1° |
| N4 | C2 | C3 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H8 | 115.5° | 120.0° |
| C3 | C2 | C1 | H5 | 47.0° | 60.0° |
| C3 | C2 | C1 | H6 | 167.0° | 180.0° |
| C3 | C2 | C1 | H7 | 73.0° | 60.0° |
| C2 | C3 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 49.2° | 60.0° |
| C1 | C2 | C3 | H10 | 70.9° | 179.9° |
| C1 | C2 | C3 | H11 | 169.2° | 60.0° |
| H2 | C10 | C11 | H12 | 6.5° | 0.0° |
| H3 | C20 | C19 | H15 | 1.3° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 68.4° | 59.9° |
| H6 | C1 | C2 | H8 | 51.6° | 60.0° |
| H7 | C1 | C2 | H8 | 171.6° | NaN° |
| H8 | C2 | C3 | H9 | 66.3° | 180.0° |
| H8 | C2 | C3 | H10 | 173.6° | 60.0° |
| H8 | C2 | C3 | H11 | 53.7° | 60.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
