H44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.34Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.74Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.72Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | N06 | doub | 1.31Å | 1.33Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| N07 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C38 | sing | 1.47Å | 1.45Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | C34 | sing | 1.51Å | 1.52Å | |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N27 | sing | 1.40Å | 1.36Å | |
| N26 | C26 | doub | 1.31Å | 1.26Å | |
| N27 | C26 | sing | 1.38Å | 1.34Å | |
| C26 | C25 | sing | 1.47Å | 1.51Å | |
| C25 | C24 | doub | 1.36Å | 1.40Å | Aromatic |
| C25 | S21 | sing | 1.76Å | 1.73Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| S21 | C22 | sing | 1.71Å | 1.74Å | Aromatic |
| C23 | C22 | doub | 1.34Å | 1.39Å | Aromatic |
| N26 | H1 | sing | 0.97Å | 1.00Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| N27 | H5 | sing | 0.97Å | 1.00Å | |
| C36 | H6 | sing | 1.08Å | 1.08Å | |
| C35 | H7 | sing | 1.08Å | 1.08Å | |
| C33 | H8 | sing | 1.08Å | 1.08Å | |
| C32 | H9 | sing | 1.08Å | 1.08Å | |
| C37 | H10 | sing | 1.09Å | 1.10Å | |
| C37 | H11 | sing | 1.09Å | 1.10Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å | |
| C38 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 1.01Å | 1.00Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| N07 | H22 | sing | 0.97Å | 1.00Å | |
| N06 | H23 | sing | 0.97Å | 1.00Å | |
| C02 | H24 | sing | 1.08Å | 1.08Å | |
| C03 | H25 | sing | 1.08Å | 1.08Å | |
| C04 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 117.2° | 115.1° |
| C03 | C02 | S01 | 105.4° | 110.9° |
| C03 | C02 | H24 | 127.3° | 124.6° |
| C02 | C03 | H25 | 121.4° | 122.4° |
| C03 | C04 | C05 | 111.5° | 113.3° |
| C04 | C03 | H25 | 121.4° | 122.4° |
| C03 | C04 | H26 | 124.2° | 123.3° |
| C02 | S01 | C05 | 95.5° | 91.6° |
| S01 | C02 | H24 | 127.3° | 124.5° |
| C04 | C05 | S01 | 110.4° | 109.1° |
| C04 | C05 | C06 | 135.2° | 125.4° |
| C05 | C04 | H26 | 124.3° | 123.4° |
| S01 | C05 | C06 | 114.3° | 125.5° |
| C05 | C06 | N06 | 121.8° | 120.0° |
| C05 | C06 | N07 | 117.9° | 120.0° |
| N06 | C06 | N07 | 120.3° | 120.0° |
| C06 | N06 | H23 | 112.0° | 120.0° |
| C06 | N07 | C11 | 121.3° | 120.0° |
| C06 | N07 | H22 | 119.4° | 120.0° |
| N07 | C11 | C12 | 121.3° | 120.0° |
| N07 | C11 | C16 | 120.2° | 120.1° |
| C11 | N07 | H22 | 119.3° | 120.0° |
| C12 | C11 | C16 | 118.5° | 119.9° |
| C11 | C12 | C13 | 122.8° | 119.9° |
| C11 | C12 | H20 | 118.6° | 120.0° |
| C11 | C16 | C15 | 118.4° | 119.9° |
| C11 | C16 | H21 | 120.8° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | H19 | 120.5° | 120.0° |
| C13 | C12 | H20 | 118.6° | 120.0° |
| C13 | C14 | C15 | 117.9° | 120.1° |
| C13 | C14 | H18 | 121.0° | 119.9° |
| C14 | C13 | H19 | 120.5° | 120.0° |
| C16 | C15 | C14 | 123.4° | 120.1° |
| C16 | C15 | C17 | 120.6° | 119.9° |
| C15 | C16 | H21 | 120.8° | 120.1° |
| C14 | C15 | C17 | 116.0° | 120.0° |
| C15 | C14 | H18 | 121.1° | 120.0° |
| C15 | C17 | N18 | 106.0° | 109.5° |
| C15 | C17 | H16 | 110.4° | 109.5° |
| C15 | C17 | H17 | 110.3° | 109.5° |
| C17 | N18 | C38 | 121.1° | 111.0° |
| C17 | N18 | H14 | 106.5° | 111.0° |
| N18 | C17 | H16 | 110.3° | 109.5° |
| N18 | C17 | H17 | 110.3° | 109.4° |
| N18 | C38 | C37 | 112.1° | 109.5° |
| N18 | C38 | H12 | 108.8° | 109.5° |
| N18 | C38 | H13 | 108.8° | 109.4° |
| C38 | N18 | H14 | 106.5° | 111.0° |
| C38 | C37 | C34 | 113.0° | 109.5° |
| C38 | C37 | H10 | 108.6° | 109.5° |
| C38 | C37 | H11 | 108.6° | 109.5° |
| C37 | C38 | H12 | 108.8° | 109.5° |
| C37 | C38 | H13 | 108.8° | 109.5° |
| C37 | C34 | C35 | 119.7° | 119.9° |
| C37 | C34 | C33 | 120.3° | 120.0° |
| C34 | C37 | H10 | 108.6° | 109.4° |
| C34 | C37 | H11 | 108.6° | 109.5° |
| C35 | C34 | C33 | 120.0° | 120.1° |
| C34 | C35 | C36 | 119.7° | 120.0° |
| C34 | C35 | H7 | 120.2° | 120.0° |
| C34 | C33 | C32 | 120.3° | 120.1° |
| C34 | C33 | H8 | 119.9° | 119.9° |
| C35 | C36 | C31 | 120.9° | 119.9° |
| C35 | C36 | H6 | 119.6° | 120.0° |
| C36 | C35 | H7 | 120.1° | 120.0° |
| C33 | C32 | C31 | 119.6° | 119.9° |
| C32 | C33 | H8 | 119.9° | 120.0° |
| C33 | C32 | H9 | 120.2° | 120.0° |
| C36 | C31 | C32 | 119.6° | 119.9° |
| C36 | C31 | N27 | 120.4° | 120.1° |
| C31 | C36 | H6 | 119.6° | 120.1° |
| C32 | C31 | N27 | 120.0° | 120.0° |
| C31 | C32 | H9 | 120.2° | 120.1° |
| C31 | N27 | C26 | 123.9° | 120.0° |
| C31 | N27 | H5 | 118.1° | 120.0° |
| N26 | C26 | N27 | 117.7° | 120.0° |
| N26 | C26 | C25 | 119.8° | 120.0° |
| C26 | N26 | H1 | 112.0° | 120.0° |
| N27 | C26 | C25 | 122.4° | 120.0° |
| C26 | N27 | H5 | 118.1° | 120.0° |
| C26 | C25 | C24 | 135.2° | 125.5° |
| C26 | C25 | S21 | 117.5° | 125.4° |
| C24 | C25 | S21 | 107.3° | 109.1° |
| C25 | C24 | C23 | 114.1° | 113.3° |
| C25 | C24 | H4 | 123.0° | 123.3° |
| C25 | S21 | C22 | 96.4° | 91.6° |
| C24 | C23 | C22 | 116.0° | 115.1° |
| C24 | C23 | H3 | 122.0° | 122.4° |
| C23 | C24 | H4 | 122.9° | 123.3° |
| S21 | C22 | C23 | 106.2° | 110.9° |
| S21 | C22 | H2 | 126.9° | 124.5° |
| C23 | C22 | H2 | 126.9° | 124.6° |
| C22 | C23 | H3 | 122.0° | 122.5° |
| H10 | C37 | H11 | 109.5° | 109.4° |
| H12 | C38 | H13 | 109.4° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H25 | 180.0° | 179.8° |
| C03 | C02 | S01 | H24 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.2° | 0.4° |
| C03 | C02 | S01 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | H26 | 178.8° | 180.0° |
| C04 | C03 | C02 | S01 | 0.3° | 0.2° |
| C03 | C04 | C05 | H26 | 180.0° | 179.6° |
| C03 | C04 | C05 | S01 | 1.5° | 0.4° |
| C03 | C04 | C05 | C06 | 178.0° | 179.8° |
| C04 | C03 | C02 | H24 | 179.7° | 179.8° |
| C02 | S01 | C05 | C04 | 1.1° | 0.3° |
| C02 | S01 | C05 | C06 | 178.5° | 180.0° |
| S01 | C02 | C03 | H25 | 179.7° | 180.0° |
| C04 | C05 | S01 | C06 | 177.3° | 179.7° |
| C04 | C05 | C06 | N06 | 151.0° | 0.2° |
| C04 | C05 | C06 | N07 | 29.3° | 179.8° |
| C05 | C04 | C03 | H25 | 178.8° | 179.8° |
| S01 | C05 | C06 | N06 | 32.6° | 179.9° |
| S01 | C05 | C06 | N07 | 147.1° | 0.1° |
| C05 | S01 | C02 | H24 | 179.5° | 180.0° |
| S01 | C05 | C04 | H26 | 178.5° | 180.0° |
| C05 | C06 | N06 | N07 | 179.7° | 180.0° |
| C05 | C06 | N07 | C11 | 27.4° | 174.0° |
| C05 | C06 | N07 | H22 | 152.6° | 6.0° |
| C05 | C06 | N06 | H23 | 179.8° | 172.1° |
| C06 | C05 | C04 | H26 | 2.0° | 0.3° |
| N06 | C06 | N07 | C11 | 152.3° | 6.0° |
| N06 | C06 | N07 | H22 | 27.7° | 174.0° |
| C06 | N07 | C11 | H22 | 180.0° | 179.9° |
| C06 | N07 | C11 | C12 | 38.2° | 137.6° |
| C06 | N07 | C11 | C16 | 142.6° | 42.6° |
| N07 | C06 | N06 | H23 | 0.0° | 7.9° |
| N07 | C11 | C12 | C16 | 179.2° | 179.7° |
| N07 | C11 | C12 | C13 | 179.9° | 180.0° |
| N07 | C11 | C16 | C15 | 179.5° | 179.7° |
| N07 | C11 | C12 | H20 | 0.1° | 0.1° |
| N07 | C11 | C16 | H21 | 0.5° | 0.2° |
| C11 | C12 | C13 | H20 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.5° | 0.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.5° |
| C11 | C12 | C13 | H19 | 178.5° | 180.0° |
| C12 | C11 | C16 | H21 | 179.7° | 180.0° |
| C12 | C11 | N07 | H22 | 141.8° | 42.4° |
| C16 | C11 | C12 | C13 | 0.9° | 0.3° |
| C11 | C16 | C15 | H21 | 180.0° | 179.5° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | C17 | 179.6° | 179.8° |
| C16 | C11 | C12 | H20 | 179.1° | 179.8° |
| C16 | C11 | N07 | H22 | 37.4° | 137.3° |
| C12 | C13 | C14 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | H18 | 178.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | H20 | 178.5° | 179.9° |
| C16 | C15 | C14 | C17 | 179.4° | 179.7° |
| C16 | C15 | C17 | N18 | 148.4° | 90.3° |
| C16 | C15 | C17 | H16 | 92.2° | 149.7° |
| C16 | C15 | C17 | H17 | 28.9° | 29.7° |
| C16 | C15 | C14 | H18 | 179.1° | 179.7° |
| C14 | C15 | C17 | N18 | 31.0° | 90.0° |
| C14 | C15 | C17 | H16 | 88.5° | 30.0° |
| C14 | C15 | C17 | H17 | 150.5° | 150.0° |
| C15 | C14 | C13 | H19 | 178.6° | 180.0° |
| C14 | C15 | C16 | H21 | 179.7° | 180.0° |
| C15 | C17 | N18 | H16 | 119.5° | 120.0° |
| C15 | C17 | N18 | H17 | 119.5° | 120.0° |
| C15 | C17 | N18 | C38 | 132.6° | 180.0° |
| C15 | C17 | N18 | H14 | 11.0° | 56.1° |
| C15 | C17 | H16 | H17 | 121.6° | 120.0° |
| C17 | C15 | C14 | H18 | 0.3° | 0.0° |
| C17 | C15 | C16 | H21 | 0.3° | 0.3° |
| C17 | N18 | C38 | H14 | 121.6° | 123.9° |
| C17 | N18 | C38 | C37 | 170.3° | 180.0° |
| C17 | N18 | C38 | H12 | 49.9° | 60.0° |
| C17 | N18 | C38 | H13 | 69.3° | 60.0° |
| N18 | C17 | H16 | H17 | 121.6° | 120.0° |
| N18 | C38 | C37 | H12 | 120.4° | 120.0° |
| N18 | C38 | C37 | H13 | 120.4° | 119.9° |
| N18 | C38 | C37 | C34 | 154.3° | 180.0° |
| N18 | C38 | C37 | H10 | 85.2° | 60.0° |
| N18 | C38 | C37 | H11 | 33.8° | 60.0° |
| N18 | C38 | H12 | H13 | 118.8° | 120.0° |
| C38 | N18 | C17 | H16 | 107.9° | 60.0° |
| C38 | N18 | C17 | H17 | 13.1° | 60.0° |
| C38 | C37 | C34 | H10 | 120.5° | 120.0° |
| C38 | C37 | C34 | H11 | 120.5° | 120.0° |
| C38 | C37 | C34 | C35 | 3.5° | 90.0° |
| C38 | C37 | C34 | C33 | 176.7° | 90.0° |
| C38 | C37 | H10 | H11 | 118.4° | 120.0° |
| C37 | C38 | H12 | H13 | 118.8° | 120.0° |
| C37 | C38 | N18 | H14 | 68.1° | 56.1° |
| C37 | C34 | C35 | C33 | 179.8° | 180.0° |
| C37 | C34 | C35 | C36 | 179.8° | 180.0° |
| C37 | C34 | C33 | C32 | 179.9° | 179.8° |
| C37 | C34 | C35 | H7 | 0.2° | 0.0° |
| C37 | C34 | C33 | H8 | 0.1° | 0.0° |
| C34 | C37 | H10 | H11 | 118.4° | 120.0° |
| C34 | C37 | C38 | H12 | 33.9° | 60.0° |
| C34 | C37 | C38 | H13 | 85.3° | 60.0° |
| C34 | C35 | C36 | H7 | 180.0° | 179.9° |
| C35 | C34 | C33 | C32 | 0.2° | 0.2° |
| C34 | C35 | C36 | C31 | 0.2° | 0.0° |
| C34 | C35 | C36 | H6 | 179.8° | 179.9° |
| C35 | C34 | C33 | H8 | 179.9° | 180.0° |
| C35 | C34 | C37 | H10 | 124.0° | 150.0° |
| C35 | C34 | C37 | H11 | 117.0° | 30.0° |
| C33 | C34 | C35 | C36 | 0.0° | 0.0° |
| C34 | C33 | C32 | H8 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 0.1° | 0.4° |
| C33 | C34 | C35 | H7 | 180.0° | 179.9° |
| C34 | C33 | C32 | H9 | 179.9° | 180.0° |
| C33 | C34 | C37 | H10 | 56.2° | 30.0° |
| C33 | C34 | C37 | H11 | 62.8° | 149.9° |
| C35 | C36 | C31 | H6 | 180.0° | 179.9° |
| C35 | C36 | C31 | C32 | 0.3° | 0.3° |
| C35 | C36 | C31 | N27 | 179.4° | 180.0° |
| C33 | C32 | C31 | C36 | 0.2° | 0.5° |
| C33 | C32 | C31 | H9 | 180.0° | 179.6° |
| C33 | C32 | C31 | N27 | 179.6° | 179.8° |
| C36 | C31 | C32 | N27 | 179.7° | 179.7° |
| C36 | C31 | N27 | C26 | 0.8° | 142.3° |
| C36 | C31 | N27 | H5 | 179.2° | 37.6° |
| C31 | C36 | C35 | H7 | 179.8° | 179.9° |
| C36 | C31 | C32 | H9 | 179.9° | 180.0° |
| C32 | C31 | N27 | C26 | 178.9° | 38.0° |
| C32 | C31 | N27 | H5 | 1.1° | 142.1° |
| C32 | C31 | C36 | H6 | 179.7° | 179.8° |
| C31 | C32 | C33 | H8 | 180.0° | 179.7° |
| C31 | N27 | C26 | N26 | 116.3° | 7.1° |
| C31 | N27 | C26 | H5 | 180.0° | 179.8° |
| C31 | N27 | C26 | C25 | 64.1° | 172.8° |
| N27 | C31 | C36 | H6 | 0.6° | 0.1° |
| N27 | C31 | C32 | H9 | 0.4° | 0.3° |
| N26 | C26 | N27 | C25 | 179.7° | 179.9° |
| N26 | C26 | C25 | C24 | 155.0° | 0.1° |
| N26 | C26 | C25 | S21 | 24.5° | 179.7° |
| N26 | C26 | N27 | H5 | 63.7° | 172.7° |
| N27 | C26 | C25 | C24 | 25.3° | 180.0° |
| N27 | C26 | C25 | S21 | 155.1° | 0.4° |
| N27 | C26 | N26 | H1 | 179.7° | 179.9° |
| C26 | C25 | C24 | S21 | 179.6° | 179.7° |
| C26 | C25 | C24 | C23 | 179.6° | 179.9° |
| C26 | C25 | S21 | C22 | 179.7° | 180.0° |
| C25 | C26 | N26 | H1 | 0.0° | 0.0° |
| C26 | C25 | C24 | H4 | 0.4° | 0.1° |
| C25 | C26 | N27 | H5 | 115.9° | 7.3° |
| C25 | C24 | C23 | H4 | 180.0° | 179.8° |
| C24 | C25 | S21 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | C22 | 0.0° | 0.4° |
| C25 | C24 | C23 | H3 | 180.0° | 179.8° |
| S21 | C25 | C24 | C23 | 0.1° | 0.4° |
| C25 | S21 | C22 | C23 | 0.1° | 0.0° |
| C25 | S21 | C22 | H2 | 179.9° | 180.0° |
| S21 | C25 | C24 | H4 | 179.9° | 179.8° |
| C24 | C23 | C22 | S21 | 0.1° | 0.2° |
| C24 | C23 | C22 | H3 | 180.0° | 179.8° |
| C24 | C23 | C22 | H2 | 179.9° | 179.7° |
| S21 | C22 | C23 | H2 | 180.0° | 180.0° |
| S21 | C22 | C23 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | H4 | 180.0° | 179.8° |
| H2 | C22 | C23 | H3 | 0.1° | 0.1° |
| H3 | C23 | C24 | H4 | 0.0° | 0.0° |
| H6 | C36 | C35 | H7 | 0.2° | 0.0° |
| H8 | C33 | C32 | H9 | 0.1° | 0.2° |
| H10 | C37 | C38 | H12 | 154.4° | 180.0° |
| H10 | C37 | C38 | H13 | 35.2° | 60.0° |
| H11 | C37 | C38 | H12 | 86.6° | 60.0° |
| H11 | C37 | C38 | H13 | 154.2° | 179.9° |
| H12 | C38 | N18 | H14 | 171.5° | 63.9° |
| H13 | C38 | N18 | H14 | 52.3° | 176.0° |
| H14 | N18 | C17 | H16 | 130.5° | 63.9° |
| H14 | N18 | C17 | H17 | 108.5° | 176.1° |
| H18 | C14 | C13 | H19 | 1.4° | 0.0° |
| H19 | C13 | C12 | H20 | 1.5° | 0.1° |
| H24 | C02 | C03 | H25 | 0.3° | 0.0° |
| H25 | C03 | C04 | H26 | 1.2° | 0.2° |
