H41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | CL10 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | CL7 | sing | 1.74Å | 1.64Å | |
| C6 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| C9 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | N11 | doub | 1.29Å | 1.32Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N11 | N12 | sing | 1.39Å | 1.34Å | |
| C1 | N29 | sing | 1.47Å | 1.50Å | |
| C1 | C13 | sing | 1.54Å | 1.51Å | |
| N29 | C34 | sing | 1.46Å | 1.52Å | |
| N29 | C30 | sing | 1.35Å | 1.35Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C30 | O33 | doub | 1.21Å | 1.27Å | |
| C30 | C31 | sing | 1.51Å | 1.58Å | |
| C31 | O32 | sing | 1.43Å | 1.45Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C14 | sing | 1.37Å | 1.35Å | |
| C14 | N26 | doub | 1.32Å | 1.32Å | |
| C14 | N15 | sing | 1.37Å | 1.36Å | |
| N26 | C27 | sing | 1.35Å | 1.36Å | |
| C27 | N28 | trip | 1.14Å | 1.16Å | |
| N15 | C16 | sing | 1.40Å | 1.31Å | |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | O22 | sing | 1.36Å | 1.34Å | |
| O22 | C23 | sing | 1.43Å | 1.46Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C23 | F24 | sing | 1.40Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.6° | 119.9° |
| C4 | C5 | CL10 | 122.0° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.1° |
| C4 | C3 | C9 | 117.7° | 119.7° |
| C4 | C3 | C2 | 120.6° | 120.2° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| CL10 | C5 | C6 | 116.4° | 119.9° |
| C5 | C6 | CL7 | 121.5° | 119.9° |
| C5 | C6 | C8 | 117.9° | 120.3° |
| CL7 | C6 | C8 | 120.0° | 119.8° |
| C6 | C8 | C9 | 119.7° | 120.1° |
| C6 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | C3 | 123.4° | 119.9° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 118.3° | 120.0° |
| C9 | C3 | C2 | 121.6° | 120.2° |
| C3 | C9 | H9 | 118.3° | 120.0° |
| C3 | C2 | N11 | 118.4° | 125.3° |
| C3 | C2 | C1 | 130.7° | 125.2° |
| N11 | C2 | C1 | 110.4° | 109.5° |
| C2 | N11 | N12 | 112.0° | 114.1° |
| C2 | C1 | N29 | 113.5° | 110.6° |
| C2 | C1 | C13 | 102.8° | 103.9° |
| C2 | C1 | H1 | 110.2° | 110.6° |
| N11 | N12 | C13 | 110.7° | 108.9° |
| N11 | N12 | C14 | 119.9° | 125.5° |
| N29 | C1 | C13 | 109.3° | 110.5° |
| C1 | N29 | C34 | 115.7° | 120.0° |
| C1 | N29 | C30 | 119.4° | 120.0° |
| N29 | C1 | H1 | 110.4° | 110.5° |
| C1 | C13 | N12 | 104.0° | 103.6° |
| C13 | C1 | H1 | 110.3° | 110.6° |
| C1 | C13 | H131 | 110.8° | 110.6° |
| C1 | C13 | H132 | 110.8° | 110.6° |
| C34 | N29 | C30 | 124.6° | 120.0° |
| N29 | C34 | C35 | 111.3° | 109.5° |
| N29 | C34 | H341 | 109.0° | 109.5° |
| N29 | C34 | H342 | 109.0° | 109.5° |
| N29 | C30 | O33 | 123.2° | 120.0° |
| N29 | C30 | C31 | 114.6° | 120.0° |
| C35 | C34 | H341 | 109.0° | 109.5° |
| C35 | C34 | H342 | 109.0° | 109.4° |
| C34 | C35 | H351 | 109.5° | 109.5° |
| C34 | C35 | H352 | 109.5° | 109.5° |
| C34 | C35 | H353 | 109.5° | 109.4° |
| O33 | C30 | C31 | 122.0° | 120.0° |
| C30 | C31 | O32 | 114.1° | 109.5° |
| C30 | C31 | H311 | 108.3° | 109.5° |
| C30 | C31 | H312 | 108.3° | 109.4° |
| O32 | C31 | H311 | 108.3° | 109.4° |
| O32 | C31 | H312 | 108.3° | 109.4° |
| C31 | O32 | H32 | 109.5° | 114.1° |
| C13 | N12 | C14 | 128.7° | 125.6° |
| N12 | C13 | H131 | 110.8° | 110.5° |
| N12 | C13 | H132 | 110.8° | 110.7° |
| N12 | C14 | N26 | 121.6° | 120.0° |
| N12 | C14 | N15 | 113.1° | 120.0° |
| N26 | C14 | N15 | 125.3° | 120.0° |
| C14 | N26 | C27 | 130.5° | 120.0° |
| C14 | N15 | C16 | 123.8° | 120.0° |
| C14 | N15 | H15 | 118.1° | 120.0° |
| N26 | C27 | N28 | 179.4° | 180.0° |
| N15 | C16 | C21 | 125.3° | 120.0° |
| N15 | C16 | C17 | 115.3° | 120.1° |
| C16 | N15 | H15 | 118.1° | 120.0° |
| C21 | C16 | C17 | 119.3° | 119.9° |
| C16 | C21 | C20 | 120.9° | 119.8° |
| C16 | C21 | H21 | 119.6° | 120.1° |
| C16 | C17 | C18 | 119.4° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C21 | C20 | C19 | 121.1° | 120.0° |
| C21 | C20 | O22 | 116.4° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C17 | C18 | C19 | 121.2° | 120.2° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| C17 | C18 | H18 | 119.4° | 119.9° |
| C18 | C19 | C20 | 118.0° | 120.1° |
| C19 | C18 | H18 | 119.4° | 119.9° |
| C18 | C19 | H19 | 121.0° | 120.0° |
| C19 | C20 | O22 | 122.4° | 120.1° |
| C20 | C19 | H19 | 121.0° | 119.9° |
| C20 | O22 | C23 | 120.1° | 116.9° |
| O22 | C23 | F25 | 100.8° | 109.5° |
| O22 | C23 | F24 | 108.0° | 109.5° |
| O22 | C23 | H23 | 112.7° | 109.5° |
| F25 | C23 | F24 | 104.8° | 109.5° |
| F25 | C23 | H23 | 114.5° | 109.4° |
| F24 | C23 | H23 | 114.8° | 109.5° |
| H131 | C13 | H132 | 109.5° | 110.6° |
| H341 | C34 | H342 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.4° | 109.5° |
| H351 | C35 | H353 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | CL10 | C6 | 173.3° | 179.9° |
| C4 | C5 | C6 | CL7 | 178.5° | 179.9° |
| C4 | C5 | C6 | C8 | 7.1° | 0.0° |
| C5 | C4 | C3 | C9 | 5.4° | 0.1° |
| C5 | C4 | C3 | C2 | 178.4° | 180.0° |
| C3 | C4 | C5 | CL10 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 7.7° | 0.1° |
| C4 | C3 | C9 | C8 | 2.8° | 0.0° |
| C4 | C3 | C9 | C2 | 176.2° | 179.9° |
| C4 | C3 | C2 | N11 | 10.2° | 1.6° |
| C4 | C3 | C2 | C1 | 160.7° | 178.1° |
| C4 | C3 | C9 | H9 | 177.2° | 180.0° |
| CL10 | C5 | C6 | CL7 | 8.2° | 0.0° |
| CL10 | C5 | C6 | C8 | 179.5° | 180.0° |
| CL10 | C5 | C4 | H4 | 0.7° | 0.2° |
| C5 | C6 | CL7 | C8 | 171.2° | 180.0° |
| C5 | C6 | C8 | C9 | 4.4° | 0.0° |
| C6 | C5 | C4 | H4 | 172.3° | 179.7° |
| C5 | C6 | C8 | H8 | 175.6° | 180.0° |
| CL7 | C6 | C8 | C9 | 175.8° | 180.0° |
| CL7 | C6 | C8 | H8 | 4.2° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C3 | 2.4° | 0.0° |
| C6 | C8 | C9 | H9 | 177.6° | 179.9° |
| C8 | C9 | C3 | H9 | 180.0° | 180.0° |
| C8 | C9 | C3 | C2 | 179.0° | 179.9° |
| C9 | C3 | C2 | N11 | 173.7° | 178.3° |
| C9 | C3 | C2 | C1 | 15.3° | 2.0° |
| C9 | C3 | C4 | H4 | 174.6° | 179.7° |
| C3 | C9 | C8 | H8 | 177.6° | 180.0° |
| C3 | C2 | N11 | C1 | 172.7° | 179.7° |
| C3 | C2 | N11 | N12 | 174.9° | 180.0° |
| C3 | C2 | C1 | N29 | 69.0° | 61.4° |
| C3 | C2 | C1 | C13 | 173.1° | 180.0° |
| C2 | C3 | C4 | H4 | 1.6° | 0.2° |
| C2 | C3 | C9 | H9 | 1.0° | 0.1° |
| C3 | C2 | C1 | H1 | 55.5° | 61.3° |
| N11 | C2 | C1 | N29 | 119.5° | 118.9° |
| N11 | C2 | C1 | C13 | 1.6° | 0.2° |
| C2 | N11 | N12 | C13 | 1.9° | 0.2° |
| C2 | N11 | N12 | C14 | 169.8° | 180.0° |
| N11 | C2 | C1 | H1 | 116.0° | 118.4° |
| C1 | C2 | N11 | N12 | 2.2° | 0.3° |
| C2 | C1 | N29 | C13 | 114.1° | 114.5° |
| C2 | C1 | N29 | H1 | 124.4° | 122.7° |
| C2 | C1 | C13 | H1 | 117.5° | 118.7° |
| C2 | C1 | N29 | C34 | 138.0° | 53.5° |
| C2 | C1 | N29 | C30 | 47.9° | 126.5° |
| C2 | C1 | C13 | N12 | 0.4° | 0.1° |
| C2 | C1 | C13 | H131 | 119.6° | 118.5° |
| C2 | C1 | C13 | H132 | 118.7° | 118.5° |
| N11 | N12 | C13 | C1 | 0.8° | 0.0° |
| N11 | N12 | C13 | C14 | 170.7° | 179.8° |
| N11 | N12 | C14 | N26 | 178.4° | 180.0° |
| N11 | N12 | C14 | N15 | 1.3° | 0.0° |
| N11 | N12 | C13 | H131 | 118.4° | 118.5° |
| N11 | N12 | C13 | H132 | 119.9° | 118.6° |
| N29 | C1 | C13 | H1 | 121.6° | 122.7° |
| C1 | N29 | C34 | C30 | 173.7° | 180.0° |
| C1 | N29 | C34 | C35 | 71.9° | 96.8° |
| C1 | N29 | C30 | O33 | 7.5° | 0.0° |
| C1 | N29 | C30 | C31 | 176.9° | 180.0° |
| N29 | C1 | C13 | N12 | 121.3° | 118.8° |
| N29 | C1 | C13 | H131 | 119.6° | 122.8° |
| N29 | C1 | C13 | H132 | 2.1° | 0.1° |
| C1 | N29 | C34 | H341 | 48.3° | 143.2° |
| C1 | N29 | C34 | H342 | 167.8° | 23.2° |
| C13 | C1 | N29 | C34 | 107.9° | 61.1° |
| C13 | C1 | N29 | C30 | 66.2° | 118.9° |
| C1 | C13 | N12 | H131 | 119.1° | 118.5° |
| C1 | C13 | N12 | H132 | 119.1° | 118.6° |
| C1 | C13 | N12 | C14 | 169.9° | 179.8° |
| C1 | C13 | H131 | H132 | 122.5° | 122.9° |
| N29 | C34 | C35 | H341 | 120.3° | 120.0° |
| N29 | C34 | C35 | H342 | 120.3° | 120.1° |
| C34 | N29 | C30 | O33 | 179.0° | 180.0° |
| C34 | N29 | C30 | C31 | 3.4° | 0.0° |
| C34 | N29 | C1 | H1 | 13.6° | 176.2° |
| N29 | C34 | H341 | H342 | 119.2° | 120.1° |
| N29 | C34 | C35 | H351 | 180.0° | 172.6° |
| N29 | C34 | C35 | H352 | 60.0° | 67.3° |
| N29 | C34 | C35 | H353 | 60.0° | 52.6° |
| C30 | N29 | C34 | C35 | 101.8° | 83.2° |
| N29 | C30 | O33 | C31 | 175.2° | 179.9° |
| N29 | C30 | C31 | O32 | 177.6° | 180.0° |
| C30 | N29 | C1 | H1 | 172.3° | 3.8° |
| C30 | N29 | C34 | H341 | 137.9° | 36.8° |
| C30 | N29 | C34 | H342 | 18.5° | 156.8° |
| N29 | C30 | C31 | H311 | 56.9° | 60.0° |
| N29 | C30 | C31 | H312 | 61.8° | 60.1° |
| C35 | C34 | H341 | H342 | 119.1° | 119.9° |
| C34 | C35 | H351 | H352 | 120.0° | 120.0° |
| C34 | C35 | H351 | H353 | 120.0° | 120.0° |
| C34 | C35 | H352 | H353 | 120.0° | 119.9° |
| O33 | C30 | C31 | O32 | 6.8° | 0.1° |
| O33 | C30 | C31 | H311 | 127.5° | 120.0° |
| O33 | C30 | C31 | H312 | 113.8° | 120.0° |
| C30 | C31 | O32 | H311 | 120.7° | 120.1° |
| C30 | C31 | O32 | H312 | 120.7° | 120.0° |
| C30 | C31 | H311 | H312 | 117.9° | 120.0° |
| C30 | C31 | O32 | H32 | 2.9° | 180.0° |
| O32 | C31 | H311 | H312 | 117.9° | 120.0° |
| C13 | N12 | C14 | N26 | 8.4° | 0.2° |
| C13 | N12 | C14 | N15 | 171.3° | 179.8° |
| N12 | C13 | C1 | H1 | 117.1° | 118.5° |
| N12 | C13 | H131 | H132 | 122.5° | 123.0° |
| N12 | C14 | N26 | N15 | 179.7° | 180.0° |
| N12 | C14 | N26 | C27 | 171.8° | 171.4° |
| N12 | C14 | N15 | C16 | 169.8° | 153.6° |
| C14 | N12 | C13 | H131 | 70.9° | 61.3° |
| C14 | N12 | C13 | H132 | 50.8° | 61.6° |
| N12 | C14 | N15 | H15 | 10.3° | 26.3° |
| C14 | N26 | C27 | N28 | 174.1° | 49.6° |
| N26 | C14 | N15 | C16 | 10.6° | 26.4° |
| N26 | C14 | N15 | H15 | 169.4° | 153.7° |
| N15 | C14 | N26 | C27 | 7.8° | 8.7° |
| C14 | N15 | C16 | H15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C21 | 108.8° | 144.2° |
| C14 | N15 | C16 | C17 | 74.7° | 35.6° |
| N15 | C16 | C21 | C17 | 176.3° | 179.7° |
| N15 | C16 | C21 | C20 | 176.7° | 180.0° |
| N15 | C16 | C17 | C18 | 178.7° | 180.0° |
| N15 | C16 | C21 | H21 | 3.3° | 0.0° |
| N15 | C16 | C17 | H17 | 1.3° | 0.0° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 2.1° | 0.3° |
| C16 | C21 | C20 | C19 | 0.8° | 0.0° |
| C16 | C21 | C20 | O22 | 179.2° | 180.0° |
| C21 | C16 | N15 | H15 | 71.1° | 35.9° |
| C21 | C16 | C17 | H17 | 178.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.3° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.7° | 0.0° |
| C17 | C16 | N15 | H15 | 105.3° | 144.4° |
| C17 | C16 | C21 | H21 | 179.7° | 179.8° |
| C16 | C17 | C18 | H18 | 177.3° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.3° |
| C21 | C20 | C19 | O22 | 179.9° | 180.0° |
| C21 | C20 | O22 | C23 | 157.6° | 180.0° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.5° | 0.3° |
| C17 | C18 | C19 | H19 | 178.5° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | O22 | 179.8° | 179.7° |
| C19 | C18 | C17 | H17 | 177.3° | 180.0° |
| C19 | C20 | O22 | C23 | 22.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.2° | 180.0° |
| C20 | C19 | C18 | H18 | 178.5° | 179.7° |
| C20 | O22 | C23 | F25 | 92.9° | 60.0° |
| C20 | O22 | C23 | F24 | 157.6° | 60.0° |
| O22 | C20 | C21 | H21 | 0.8° | 0.0° |
| O22 | C20 | C19 | H19 | 0.2° | 0.1° |
| C20 | O22 | C23 | H23 | 29.7° | 180.0° |
| O22 | C23 | F25 | F24 | 112.0° | 120.0° |
| O22 | C23 | F25 | H23 | 121.3° | 120.0° |
| O22 | C23 | F24 | H23 | 126.7° | 120.0° |
| F25 | C23 | F24 | H23 | 126.5° | 120.0° |
| H8 | C8 | C9 | H9 | 2.5° | 0.0° |
| H1 | C1 | C13 | H131 | 2.1° | 0.1° |
| H1 | C1 | C13 | H132 | 123.8° | 122.8° |
| H341 | C34 | C35 | H351 | 59.7° | 52.5° |
| H341 | C34 | C35 | H352 | 179.7° | 172.6° |
| H341 | C34 | C35 | H353 | 60.3° | 67.5° |
| H342 | C34 | C35 | H351 | 59.7° | 67.4° |
| H342 | C34 | C35 | H352 | 60.3° | 52.7° |
| H342 | C34 | C35 | H353 | 179.7° | 172.6° |
| H351 | C35 | H352 | H353 | 120.0° | 120.1° |
| H311 | C31 | O32 | H32 | 123.6° | 59.9° |
| H312 | C31 | O32 | H32 | 117.8° | 60.1° |
| H17 | C17 | C18 | H18 | 2.7° | 0.0° |
| H18 | C18 | C19 | H19 | 1.5° | 0.0° |
