40L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| F07 | C06 | sing | 1.35Å | 1.34Å | |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | C09 | sing | 1.47Å | 1.48Å | |
| C04 | N08 | sing | 1.36Å | 1.39Å | |
| O10 | C09 | doub | 1.22Å | 1.21Å | |
| C09 | N11 | sing | 1.35Å | 1.40Å | |
| N08 | C18 | doub | 1.30Å | 1.29Å | |
| N11 | C18 | sing | 1.36Å | 1.39Å | |
| N11 | C12 | sing | 1.40Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N22 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.37Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N28 | doub | 1.33Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| N28 | C27 | sing | 1.32Å | 1.36Å | Aromatic |
| C24 | N29 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| N29 | C30 | sing | 1.35Å | 1.31Å | Aromatic |
| C27 | N26 | doub | 1.31Å | 1.35Å | Aromatic |
| C25 | N26 | sing | 1.34Å | 1.35Å | Aromatic |
| C25 | N31 | sing | 1.35Å | 1.36Å | Aromatic |
| C30 | N31 | doub | 1.30Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| N29 | H17 | sing | 0.97Å | 1.00Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 119.3° | 120.5° |
| C01 | C02 | C03 | 119.3° | 120.9° |
| C02 | C01 | H9 | 120.4° | 119.8° |
| C01 | C02 | H10 | 120.3° | 119.5° |
| C01 | C06 | F07 | 119.3° | 120.2° |
| C01 | C06 | C05 | 121.5° | 119.5° |
| C06 | C01 | H9 | 120.3° | 119.8° |
| F07 | C06 | C05 | 119.2° | 120.3° |
| C02 | C03 | C04 | 121.1° | 119.7° |
| C03 | C02 | H10 | 120.3° | 119.6° |
| C02 | C03 | H11 | 119.5° | 120.1° |
| C06 | C05 | C04 | 119.4° | 120.0° |
| C06 | C05 | C09 | 122.4° | 121.9° |
| C03 | C04 | C05 | 119.4° | 119.4° |
| C03 | C04 | N08 | 119.7° | 121.6° |
| C04 | C03 | H11 | 119.5° | 120.1° |
| C04 | C05 | C09 | 118.2° | 118.0° |
| C05 | C04 | N08 | 121.0° | 119.0° |
| C05 | C09 | O10 | 119.8° | 121.3° |
| C05 | C09 | N11 | 116.4° | 117.4° |
| C04 | N08 | C18 | 120.8° | 121.6° |
| O10 | C09 | N11 | 123.8° | 121.3° |
| C09 | N11 | C18 | 120.4° | 120.6° |
| C09 | N11 | C12 | 116.7° | 119.7° |
| N08 | C18 | N11 | 123.2° | 123.3° |
| N08 | C18 | C19 | 117.7° | 118.4° |
| C18 | N11 | C12 | 122.8° | 119.7° |
| N11 | C18 | C19 | 119.1° | 118.3° |
| N11 | C12 | C17 | 122.9° | 120.1° |
| N11 | C12 | C13 | 117.4° | 120.0° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C18 | C19 | N22 | 105.7° | 109.5° |
| C18 | C19 | H14 | 108.9° | 109.5° |
| C21 | C20 | C19 | 115.8° | 109.5° |
| C21 | C20 | H4 | 107.9° | 109.5° |
| C21 | C20 | H5 | 107.9° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.4° | 109.4° |
| C20 | C21 | H8 | 109.5° | 109.5° |
| C17 | C12 | C13 | 119.7° | 119.9° |
| C12 | C17 | C16 | 119.8° | 119.9° |
| C12 | C17 | H3 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H1 | 119.7° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.1° |
| C16 | C17 | H3 | 120.1° | 120.0° |
| C17 | C16 | H13 | 120.1° | 120.0° |
| C20 | C19 | N22 | 113.3° | 109.4° |
| C19 | C20 | H4 | 107.9° | 109.4° |
| C19 | C20 | H5 | 107.9° | 109.4° |
| C20 | C19 | H14 | 108.8° | 109.5° |
| C13 | C14 | C15 | 119.0° | 120.1° |
| C14 | C13 | H1 | 119.7° | 120.0° |
| C13 | C14 | H12 | 120.5° | 119.9° |
| C19 | N22 | C23 | 117.5° | 120.0° |
| N22 | C19 | H14 | 109.9° | 109.5° |
| C19 | N22 | H15 | 107.4° | 120.0° |
| C16 | C15 | C14 | 121.1° | 120.1° |
| C16 | C15 | H2 | 119.4° | 120.0° |
| C15 | C16 | H13 | 120.1° | 120.0° |
| N22 | C23 | N28 | 122.0° | 120.8° |
| N22 | C23 | C24 | 120.7° | 120.8° |
| C23 | N22 | H15 | 107.4° | 120.0° |
| C14 | C15 | H2 | 119.5° | 119.9° |
| C15 | C14 | H12 | 120.5° | 119.9° |
| N28 | C23 | C24 | 117.4° | 118.5° |
| C23 | N28 | C27 | 118.6° | 121.1° |
| C23 | C24 | N29 | 131.3° | 135.3° |
| C23 | C24 | C25 | 117.7° | 118.7° |
| N28 | C27 | N26 | 128.2° | 122.5° |
| N28 | C27 | H16 | 115.9° | 118.7° |
| N29 | C24 | C25 | 111.0° | 106.1° |
| C24 | N29 | C30 | 104.1° | 107.2° |
| C24 | N29 | H17 | 128.0° | 126.4° |
| C24 | C25 | N26 | 127.9° | 118.6° |
| C24 | C25 | N31 | 105.0° | 106.8° |
| N29 | C30 | N31 | 112.8° | 110.1° |
| C30 | N29 | H17 | 128.0° | 126.4° |
| N29 | C30 | H18 | 123.6° | 124.9° |
| C27 | N26 | C25 | 110.3° | 120.6° |
| N26 | C27 | H16 | 115.9° | 118.7° |
| N26 | C25 | N31 | 127.2° | 134.5° |
| C25 | N31 | C30 | 107.1° | 109.8° |
| N31 | C30 | H18 | 123.6° | 125.0° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H9 | 180.0° | 179.7° |
| C02 | C01 | C06 | F07 | 179.6° | 180.0° |
| C01 | C02 | C03 | H10 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 1.4° | 0.1° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H11 | 179.9° | 180.0° |
| C01 | C06 | F07 | C05 | 179.1° | 179.9° |
| C06 | C01 | C02 | C03 | 1.0° | 0.1° |
| C01 | C06 | C05 | C04 | 0.5° | 0.1° |
| C01 | C06 | C05 | C09 | 179.4° | 180.0° |
| C06 | C01 | C02 | H10 | 178.9° | 179.9° |
| F07 | C06 | C05 | C04 | 179.6° | 180.0° |
| F07 | C06 | C05 | C09 | 0.3° | 0.1° |
| F07 | C06 | C01 | H9 | 0.4° | 0.3° |
| C02 | C03 | C04 | H11 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C02 | C03 | C04 | N08 | 179.3° | 180.0° |
| C03 | C02 | C01 | H9 | 179.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.6° | 0.1° |
| C06 | C05 | C04 | C09 | 179.9° | 179.9° |
| C06 | C05 | C04 | N08 | 179.6° | 180.0° |
| C06 | C05 | C09 | O10 | 0.9° | 0.1° |
| C06 | C05 | C09 | N11 | 179.1° | 180.0° |
| C05 | C06 | C01 | H9 | 178.6° | 179.8° |
| C03 | C04 | C05 | N08 | 179.7° | 179.9° |
| C03 | C04 | C05 | C09 | 179.4° | 180.0° |
| C03 | C04 | N08 | C18 | 178.2° | 179.9° |
| C04 | C03 | C02 | H10 | 179.9° | 180.0° |
| C04 | C05 | C09 | O10 | 179.0° | 180.0° |
| C04 | C05 | C09 | N11 | 1.0° | 0.1° |
| C05 | C04 | N08 | C18 | 1.5° | 0.0° |
| C05 | C04 | C03 | H11 | 179.1° | 180.0° |
| C09 | C05 | C04 | N08 | 0.3° | 0.1° |
| C05 | C09 | O10 | N11 | 180.0° | 179.9° |
| C05 | C09 | N11 | C18 | 1.2° | 0.0° |
| C05 | C09 | N11 | C12 | 178.5° | 180.0° |
| C04 | N08 | C18 | N11 | 1.3° | 0.0° |
| C04 | N08 | C18 | C19 | 178.6° | 180.0° |
| N08 | C04 | C03 | H11 | 0.7° | 0.0° |
| O10 | C09 | N11 | C18 | 178.8° | 179.9° |
| O10 | C09 | N11 | C12 | 1.5° | 0.1° |
| C09 | N11 | C18 | N08 | 0.1° | 0.0° |
| C09 | N11 | C18 | C12 | 177.1° | 180.0° |
| C09 | N11 | C18 | C19 | 180.0° | 180.0° |
| C09 | N11 | C12 | C17 | 96.2° | 90.7° |
| C09 | N11 | C12 | C13 | 82.1° | 89.2° |
| N08 | C18 | N11 | C19 | 179.9° | 180.0° |
| N08 | C18 | N11 | C12 | 177.2° | 180.0° |
| N08 | C18 | C19 | C20 | 92.4° | 84.2° |
| N08 | C18 | C19 | N22 | 30.4° | 35.8° |
| N08 | C18 | C19 | H14 | 148.4° | 155.8° |
| C18 | N11 | C12 | C17 | 86.6° | 89.3° |
| C18 | N11 | C12 | C13 | 95.1° | 90.8° |
| N11 | C18 | C19 | C20 | 87.6° | 95.8° |
| N11 | C18 | C19 | N22 | 149.6° | 144.2° |
| N11 | C18 | C19 | H14 | 31.6° | 24.2° |
| C12 | N11 | C18 | C19 | 2.9° | 0.0° |
| N11 | C12 | C17 | C13 | 178.3° | 179.9° |
| N11 | C12 | C17 | C16 | 179.8° | 179.5° |
| N11 | C12 | C13 | C14 | 179.4° | 179.9° |
| N11 | C12 | C13 | H1 | 0.6° | 0.3° |
| N11 | C12 | C17 | H3 | 0.2° | 0.2° |
| C18 | C19 | C20 | C21 | 61.6° | 175.0° |
| C18 | C19 | C20 | N22 | 118.2° | 120.0° |
| C18 | C19 | C20 | H14 | 119.3° | 120.0° |
| C18 | C19 | N22 | H14 | 117.3° | 120.0° |
| C18 | C19 | N22 | C23 | 83.9° | 155.0° |
| C18 | C19 | C20 | H4 | 177.5° | 55.0° |
| C18 | C19 | C20 | H5 | 59.3° | 65.0° |
| C18 | C19 | N22 | H15 | 37.3° | 24.9° |
| C21 | C20 | C19 | H4 | 120.9° | 120.0° |
| C21 | C20 | C19 | H5 | 120.9° | 120.0° |
| C21 | C20 | C19 | N22 | 56.6° | 65.0° |
| C21 | C20 | H4 | H5 | 117.1° | 120.0° |
| C20 | C21 | H6 | H7 | 120.0° | 119.9° |
| C20 | C21 | H6 | H8 | 120.0° | 120.0° |
| C20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | H14 | 179.1° | 55.0° |
| C12 | C17 | C16 | H3 | 180.0° | 179.3° |
| C17 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C17 | C16 | C15 | 0.8° | 0.7° |
| C17 | C12 | C13 | H1 | 179.0° | 179.8° |
| C12 | C17 | C16 | H13 | 179.3° | 179.3° |
| C13 | C12 | C17 | C16 | 1.5° | 0.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C13 | C12 | C17 | H3 | 178.5° | 179.8° |
| C12 | C13 | C14 | H12 | 179.7° | 179.7° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.5° |
| C17 | C16 | C15 | H2 | 179.4° | 179.5° |
| C20 | C19 | N22 | H14 | 121.9° | 120.0° |
| C20 | C19 | N22 | C23 | 155.3° | 85.0° |
| C19 | C20 | H4 | H5 | 117.1° | 120.0° |
| C19 | C20 | C21 | H6 | 180.0° | 60.0° |
| C19 | C20 | C21 | H7 | 60.0° | 60.0° |
| C19 | C20 | C21 | H8 | 60.0° | 180.0° |
| C20 | C19 | N22 | H15 | 83.5° | 95.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | H2 | 178.9° | 180.0° |
| C19 | N22 | C23 | H15 | 121.1° | 179.9° |
| C19 | N22 | C23 | N28 | 5.4° | 0.1° |
| C19 | N22 | C23 | C24 | 175.0° | 180.0° |
| N22 | C19 | C20 | H4 | 64.3° | 175.0° |
| N22 | C19 | C20 | H5 | 177.5° | 55.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 179.3° | 180.0° |
| C16 | C15 | C14 | H12 | 178.9° | 180.0° |
| N22 | C23 | N28 | C24 | 179.6° | 179.9° |
| N22 | C23 | N28 | C27 | 180.0° | 179.9° |
| N22 | C23 | C24 | N29 | 0.0° | 0.1° |
| N22 | C23 | C24 | C25 | 179.9° | 179.7° |
| C23 | N22 | C19 | H14 | 33.4° | 34.9° |
| C15 | C14 | C13 | H1 | 179.6° | 180.0° |
| C14 | C15 | C16 | H13 | 179.4° | 179.5° |
| N28 | C23 | C24 | N29 | 179.6° | 180.0° |
| N28 | C23 | C24 | C25 | 0.4° | 0.2° |
| C23 | N28 | C27 | N26 | 0.4° | 0.2° |
| N28 | C23 | N22 | H15 | 115.8° | 180.0° |
| C23 | N28 | C27 | H16 | 179.6° | 180.0° |
| C24 | C23 | N28 | C27 | 0.4° | 0.0° |
| C23 | C24 | N29 | C25 | 179.9° | 179.8° |
| C23 | C24 | N29 | C30 | 179.5° | 179.7° |
| C23 | C24 | C25 | N26 | 0.3° | 0.2° |
| C23 | C24 | C25 | N31 | 179.5° | 179.8° |
| C24 | C23 | N22 | H15 | 63.8° | 0.1° |
| C23 | C24 | N29 | H17 | 0.5° | 0.2° |
| N28 | C27 | N26 | H16 | 180.0° | 179.8° |
| N28 | C27 | N26 | C25 | 0.4° | 0.2° |
| C24 | N29 | C30 | H17 | 180.0° | 179.9° |
| N29 | C24 | C25 | N26 | 179.6° | 180.0° |
| N29 | C24 | C25 | N31 | 0.5° | 0.0° |
| C24 | N29 | C30 | N31 | 0.4° | 0.0° |
| C24 | N29 | C30 | H18 | 179.6° | 180.0° |
| C25 | C24 | N29 | C30 | 0.6° | 0.0° |
| C24 | C25 | N26 | C27 | 0.3° | 0.0° |
| C24 | C25 | N26 | N31 | 179.8° | 180.0° |
| C24 | C25 | N31 | C30 | 0.3° | 0.0° |
| C25 | C24 | N29 | H17 | 179.4° | 179.9° |
| N29 | C30 | N31 | C25 | 0.1° | 0.0° |
| N29 | C30 | N31 | H18 | 180.0° | 180.0° |
| C27 | N26 | C25 | N31 | 179.5° | 180.0° |
| N26 | C25 | N31 | C30 | 179.8° | 180.0° |
| C25 | N26 | C27 | H16 | 179.6° | 180.0° |
| C25 | N31 | C30 | H18 | 179.9° | 180.0° |
| N31 | C30 | N29 | H17 | 179.6° | 179.9° |
| H1 | C13 | C14 | H12 | 0.3° | 0.0° |
| H2 | C15 | C14 | H12 | 1.1° | 0.0° |
| H2 | C15 | C16 | H13 | 0.6° | 0.5° |
| H3 | C17 | C16 | H13 | 0.7° | 0.0° |
| H4 | C20 | C21 | H6 | 59.1° | 60.0° |
| H4 | C20 | C21 | H7 | 60.9° | 179.9° |
| H4 | C20 | C21 | H8 | 179.1° | 60.0° |
| H4 | C20 | C19 | H14 | 58.2° | 65.0° |
| H5 | C20 | C21 | H6 | 59.1° | 180.0° |
| H5 | C20 | C21 | H7 | 179.1° | 60.0° |
| H5 | C20 | C21 | H8 | 60.9° | 60.0° |
| H5 | C20 | C19 | H14 | 60.0° | 175.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | C02 | H10 | 1.0° | 0.3° |
| H10 | C02 | C03 | H11 | 0.1° | 0.0° |
| H14 | C19 | N22 | H15 | 154.6° | 145.0° |
| H17 | N29 | C30 | H18 | 0.4° | 0.1° |
