5H4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.34Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.75Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.74Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | N08 | doub | 1.31Å | 1.33Å | |
| C06 | N07 | sing | 1.38Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N07 | sing | 1.40Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C19 | sing | 1.47Å | 1.50Å | |
| N18 | C21 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C22 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | F33 | sing | 1.35Å | 1.34Å | |
| C34 | H1 | sing | 1.08Å | 1.08Å | |
| C35 | H2 | sing | 1.08Å | 1.08Å | |
| C36 | H3 | sing | 1.08Å | 1.08Å | |
| C32 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| N07 | H21 | sing | 0.97Å | 1.00Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å | |
| C02 | H23 | sing | 1.08Å | 1.08Å | |
| C03 | H24 | sing | 1.08Å | 1.08Å | |
| C04 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 118.4° | 115.1° |
| C03 | C02 | S01 | 104.4° | 111.0° |
| C03 | C02 | H23 | 127.8° | 124.6° |
| C02 | C03 | H24 | 120.8° | 122.5° |
| C03 | C04 | C05 | 111.7° | 113.3° |
| C04 | C03 | H24 | 120.8° | 122.4° |
| C03 | C04 | H25 | 124.1° | 123.4° |
| C02 | S01 | C05 | 95.7° | 91.6° |
| S01 | C02 | H23 | 127.8° | 124.5° |
| C04 | C05 | S01 | 109.7° | 109.1° |
| C04 | C05 | C06 | 135.4° | 125.4° |
| C05 | C04 | H25 | 124.1° | 123.3° |
| S01 | C05 | C06 | 114.8° | 125.5° |
| C05 | C06 | N08 | 122.4° | 120.0° |
| C05 | C06 | N07 | 120.1° | 120.0° |
| N08 | C06 | N07 | 117.6° | 120.0° |
| C06 | N08 | H22 | 112.0° | 120.0° |
| C06 | N07 | C11 | 121.5° | 120.0° |
| C06 | N07 | H21 | 119.3° | 120.0° |
| C12 | C13 | C14 | 117.4° | 120.1° |
| C13 | C12 | C11 | 124.3° | 119.9° |
| C12 | C13 | H18 | 121.3° | 120.0° |
| C13 | C12 | H19 | 117.9° | 120.1° |
| C13 | C14 | C15 | 117.6° | 120.2° |
| C13 | C14 | H17 | 121.2° | 119.9° |
| C14 | C13 | H18 | 121.3° | 120.0° |
| C12 | C11 | N07 | 122.4° | 120.1° |
| C12 | C11 | C16 | 118.4° | 119.8° |
| C11 | C12 | H19 | 117.8° | 120.0° |
| N07 | C11 | C16 | 119.1° | 120.1° |
| C11 | N07 | H21 | 119.2° | 120.1° |
| C11 | C16 | C15 | 118.1° | 119.9° |
| C11 | C16 | H20 | 121.0° | 120.0° |
| C14 | C15 | C16 | 124.2° | 120.1° |
| C14 | C15 | C17 | 118.9° | 119.9° |
| C15 | C14 | H17 | 121.2° | 119.9° |
| C16 | C15 | C17 | 116.9° | 120.0° |
| C15 | C16 | H20 | 120.9° | 120.0° |
| C15 | C17 | N18 | 112.7° | 109.5° |
| C15 | C17 | H15 | 108.6° | 109.5° |
| C15 | C17 | H16 | 108.7° | 109.5° |
| C17 | N18 | C19 | 111.3° | 111.0° |
| C17 | N18 | C21 | 108.9° | 111.0° |
| N18 | C17 | H15 | 108.7° | 109.4° |
| N18 | C17 | H16 | 108.6° | 109.4° |
| C19 | N18 | C21 | 106.3° | 111.0° |
| N18 | C19 | C20 | 113.9° | 109.5° |
| N18 | C19 | H10 | 108.3° | 109.5° |
| N18 | C19 | H11 | 108.4° | 109.5° |
| N18 | C21 | C22 | 110.0° | 109.5° |
| N18 | C21 | H7 | 109.3° | 109.4° |
| N18 | C21 | H8 | 109.3° | 109.5° |
| C20 | C19 | H10 | 108.4° | 109.5° |
| C20 | C19 | H11 | 108.3° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.4° | 109.5° |
| C21 | C22 | C31 | 114.3° | 109.4° |
| C21 | C22 | H5 | 108.2° | 109.5° |
| C21 | C22 | H6 | 108.2° | 109.5° |
| C22 | C21 | H7 | 109.3° | 109.5° |
| C22 | C21 | H8 | 109.3° | 109.5° |
| C36 | C35 | C34 | 119.6° | 120.0° |
| C35 | C36 | C31 | 120.7° | 120.1° |
| C36 | C35 | H2 | 120.2° | 120.0° |
| C35 | C36 | H3 | 119.6° | 120.0° |
| C35 | C34 | C33 | 119.5° | 120.0° |
| C35 | C34 | H1 | 120.3° | 120.0° |
| C34 | C35 | H2 | 120.2° | 120.0° |
| C36 | C31 | C22 | 121.9° | 120.0° |
| C36 | C31 | C32 | 119.5° | 120.0° |
| C31 | C36 | H3 | 119.6° | 119.9° |
| C34 | C33 | C32 | 121.2° | 119.9° |
| C34 | C33 | F33 | 119.3° | 120.0° |
| C33 | C34 | H1 | 120.2° | 120.0° |
| C22 | C31 | C32 | 118.6° | 120.0° |
| C31 | C22 | H5 | 108.2° | 109.5° |
| C31 | C22 | H6 | 108.3° | 109.5° |
| C31 | C32 | C33 | 119.5° | 120.0° |
| C31 | C32 | H4 | 120.2° | 120.0° |
| C32 | C33 | F33 | 119.5° | 120.0° |
| C33 | C32 | H4 | 120.3° | 120.0° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H24 | 180.0° | 179.7° |
| C03 | C02 | S01 | H23 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.5° |
| C03 | C02 | S01 | C05 | 1.7° | 0.0° |
| C02 | C03 | C04 | H25 | 179.9° | 180.0° |
| C04 | C03 | C02 | S01 | 1.2° | 0.3° |
| C03 | C04 | C05 | H25 | 180.0° | 179.5° |
| C03 | C04 | C05 | S01 | 1.4° | 0.5° |
| C03 | C04 | C05 | C06 | 177.6° | 179.8° |
| C04 | C03 | C02 | H23 | 178.8° | 179.8° |
| C02 | S01 | C05 | C04 | 1.8° | 0.3° |
| C02 | S01 | C05 | C06 | 178.9° | 180.0° |
| S01 | C02 | C03 | H24 | 178.8° | 180.0° |
| C04 | C05 | S01 | C06 | 177.1° | 179.7° |
| C04 | C05 | C06 | N08 | 144.9° | 0.3° |
| C04 | C05 | C06 | N07 | 37.2° | 179.8° |
| C05 | C04 | C03 | H24 | 179.9° | 179.8° |
| S01 | C05 | C06 | N08 | 39.0° | 180.0° |
| S01 | C05 | C06 | N07 | 138.9° | 0.1° |
| C05 | S01 | C02 | H23 | 178.4° | 180.0° |
| S01 | C05 | C04 | H25 | 178.6° | 180.0° |
| C05 | C06 | N08 | N07 | 177.9° | 179.9° |
| C05 | C06 | N07 | C11 | 19.1° | 173.7° |
| C05 | C06 | N07 | H21 | 160.9° | 6.4° |
| C05 | C06 | N08 | H22 | 177.9° | 178.7° |
| C06 | C05 | C04 | H25 | 2.4° | 0.3° |
| N08 | C06 | N07 | C11 | 158.8° | 6.2° |
| N08 | C06 | N07 | H21 | 21.2° | 173.7° |
| C06 | N07 | C11 | C12 | 47.1° | 38.8° |
| C06 | N07 | C11 | H21 | 180.0° | 179.9° |
| C06 | N07 | C11 | C16 | 135.4° | 141.6° |
| N07 | C06 | N08 | H22 | 0.0° | 1.2° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.8° | 179.9° |
| C13 | C12 | C11 | C16 | 2.2° | 0.3° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | H17 | 178.5° | 179.9° |
| C14 | C13 | C12 | C11 | 2.3° | 0.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | C15 | C17 | 177.7° | 180.0° |
| C14 | C13 | C12 | H19 | 177.7° | 179.9° |
| C12 | C11 | N07 | C16 | 177.6° | 179.6° |
| C12 | C11 | C16 | C15 | 1.4° | 0.6° |
| C11 | C12 | C13 | H18 | 177.7° | 180.0° |
| C12 | C11 | C16 | H20 | 178.6° | 180.0° |
| C12 | C11 | N07 | H21 | 132.9° | 141.3° |
| N07 | C11 | C16 | C15 | 179.0° | 179.8° |
| N07 | C11 | C12 | H19 | 0.2° | 0.0° |
| N07 | C11 | C16 | H20 | 1.0° | 0.4° |
| C11 | C16 | C15 | C14 | 0.8° | 0.6° |
| C11 | C16 | C15 | H20 | 180.0° | 179.4° |
| C11 | C16 | C15 | C17 | 177.8° | 179.7° |
| C16 | C11 | C12 | H19 | 177.8° | 179.7° |
| C16 | C11 | N07 | H21 | 44.6° | 38.3° |
| C14 | C15 | C16 | C17 | 178.6° | 179.7° |
| C14 | C15 | C17 | N18 | 88.9° | 83.7° |
| C14 | C15 | C17 | H15 | 31.6° | 36.3° |
| C14 | C15 | C17 | H16 | 150.6° | 156.3° |
| C15 | C14 | C13 | H18 | 178.5° | 180.0° |
| C14 | C15 | C16 | H20 | 179.2° | 180.0° |
| C16 | C15 | C17 | N18 | 92.5° | 96.6° |
| C16 | C15 | C17 | H15 | 147.0° | 143.4° |
| C16 | C15 | C17 | H16 | 28.0° | 23.4° |
| C16 | C15 | C14 | H17 | 179.1° | 179.8° |
| C15 | C17 | N18 | H15 | 120.5° | 120.0° |
| C15 | C17 | N18 | H16 | 120.5° | 120.0° |
| C15 | C17 | N18 | C19 | 146.8° | 164.2° |
| C15 | C17 | N18 | C21 | 96.4° | 71.8° |
| C15 | C17 | H15 | H16 | 118.5° | 120.0° |
| C17 | C15 | C14 | H17 | 2.3° | 0.1° |
| C17 | C15 | C16 | H20 | 2.3° | 0.3° |
| C17 | N18 | C19 | C21 | 118.4° | 124.0° |
| C17 | N18 | C19 | C20 | 85.8° | 72.7° |
| C17 | N18 | C21 | C22 | 167.4° | 170.0° |
| C17 | N18 | C21 | H7 | 72.5° | 70.0° |
| C17 | N18 | C21 | H8 | 47.3° | 50.0° |
| C17 | N18 | C19 | H10 | 153.6° | 167.2° |
| C17 | N18 | C19 | H11 | 34.9° | 47.3° |
| N18 | C17 | H15 | H16 | 118.5° | 120.0° |
| N18 | C19 | C20 | H10 | 120.6° | 120.0° |
| N18 | C19 | C20 | H11 | 120.7° | 120.0° |
| C19 | N18 | C21 | C22 | 47.4° | 66.0° |
| C19 | N18 | C21 | H7 | 167.5° | 54.0° |
| C19 | N18 | C21 | H8 | 72.7° | 173.9° |
| N18 | C19 | H10 | H11 | 118.0° | 120.0° |
| N18 | C19 | C20 | H12 | 180.0° | 59.9° |
| N18 | C19 | C20 | H13 | 60.0° | 60.1° |
| N18 | C19 | C20 | H14 | 60.0° | 179.9° |
| C19 | N18 | C17 | H15 | 92.7° | 44.2° |
| C19 | N18 | C17 | H16 | 26.3° | 75.8° |
| C21 | N18 | C19 | C20 | 155.8° | 163.3° |
| N18 | C21 | C22 | H7 | 120.1° | 120.0° |
| N18 | C21 | C22 | H8 | 120.1° | 120.0° |
| N18 | C21 | C22 | C31 | 139.1° | 180.0° |
| N18 | C21 | C22 | H5 | 18.4° | 60.0° |
| N18 | C21 | C22 | H6 | 100.2° | 60.0° |
| N18 | C21 | H7 | H8 | 119.7° | 120.0° |
| C21 | N18 | C19 | H10 | 35.2° | 43.3° |
| C21 | N18 | C19 | H11 | 83.5° | 76.7° |
| C21 | N18 | C17 | H15 | 24.1° | 168.2° |
| C21 | N18 | C17 | H16 | 143.1° | 48.2° |
| C20 | C19 | H10 | H11 | 118.0° | 120.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C21 | C22 | C31 | C36 | 22.6° | 90.0° |
| C21 | C22 | C31 | H5 | 120.7° | 120.0° |
| C21 | C22 | C31 | H6 | 120.7° | 120.0° |
| C21 | C22 | C31 | C32 | 157.8° | 90.0° |
| C21 | C22 | H5 | H6 | 117.8° | 120.0° |
| C22 | C21 | H7 | H8 | 119.7° | 120.0° |
| C36 | C35 | C34 | H2 | 180.0° | 179.9° |
| C35 | C36 | C31 | H3 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 0.5° | 0.1° |
| C35 | C36 | C31 | C22 | 179.9° | 180.0° |
| C35 | C36 | C31 | C32 | 0.4° | 0.0° |
| C36 | C35 | C34 | H1 | 179.5° | 179.9° |
| C34 | C35 | C36 | C31 | 0.6° | 0.1° |
| C35 | C34 | C33 | H1 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.2° | 0.0° |
| C35 | C34 | C33 | F33 | 179.7° | 179.7° |
| C34 | C35 | C36 | H3 | 179.4° | 179.9° |
| C36 | C31 | C22 | C32 | 179.6° | 180.0° |
| C36 | C31 | C32 | C33 | 0.2° | 0.1° |
| C31 | C36 | C35 | H2 | 179.4° | 179.9° |
| C36 | C31 | C32 | H4 | 179.8° | 179.7° |
| C36 | C31 | C22 | H5 | 143.3° | 150.0° |
| C36 | C31 | C22 | H6 | 98.1° | 30.0° |
| C34 | C33 | C32 | C31 | 0.1° | 0.1° |
| C34 | C33 | C32 | F33 | 180.0° | 179.7° |
| C33 | C34 | C35 | H2 | 179.5° | 179.9° |
| C34 | C33 | C32 | H4 | 179.9° | 179.7° |
| C22 | C31 | C32 | C33 | 179.8° | 179.9° |
| C22 | C31 | C36 | H3 | 0.1° | 0.0° |
| C22 | C31 | C32 | H4 | 0.1° | 0.3° |
| C31 | C22 | H5 | H6 | 117.8° | 120.0° |
| C31 | C22 | C21 | H7 | 100.8° | 60.0° |
| C31 | C22 | C21 | H8 | 19.0° | 60.0° |
| C31 | C32 | C33 | H4 | 180.0° | 179.8° |
| C31 | C32 | C33 | F33 | 179.9° | 179.7° |
| C32 | C31 | C36 | H3 | 179.6° | 180.0° |
| C32 | C31 | C22 | H5 | 37.1° | 30.0° |
| C32 | C31 | C22 | H6 | 81.5° | 150.0° |
| C32 | C33 | C34 | H1 | 179.8° | 180.0° |
| F33 | C33 | C34 | H1 | 0.2° | 0.3° |
| F33 | C33 | C32 | H4 | 0.1° | 0.1° |
| H1 | C34 | C35 | H2 | 0.5° | 0.1° |
| H2 | C35 | C36 | H3 | 0.6° | 0.1° |
| H5 | C22 | C21 | H7 | 138.5° | 180.0° |
| H5 | C22 | C21 | H8 | 101.7° | 60.0° |
| H6 | C22 | C21 | H7 | 19.9° | 60.0° |
| H6 | C22 | C21 | H8 | 139.7° | 180.0° |
| H10 | C19 | C20 | H12 | 59.3° | 180.0° |
| H10 | C19 | C20 | H13 | 179.4° | 59.9° |
| H10 | C19 | C20 | H14 | 60.7° | 60.1° |
| H11 | C19 | C20 | H12 | 59.4° | 60.1° |
| H11 | C19 | C20 | H13 | 60.7° | 179.9° |
| H11 | C19 | C20 | H14 | 179.4° | 59.9° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H17 | C14 | C13 | H18 | 1.5° | 0.1° |
| H18 | C13 | C12 | H19 | 2.3° | 0.0° |
| H23 | C02 | C03 | H24 | 1.2° | 0.0° |
| H24 | C03 | C04 | H25 | 0.1° | 0.2° |
