H21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C17 | sing | 1.33Å | 1.33Å | |
| C17 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.45Å | 1.45Å | |
| C9 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C21 | sing | 1.36Å | 1.36Å | |
| N1 | C8 | sing | 1.40Å | 1.40Å | |
| C21 | C29 | doub | 1.35Å | 1.35Å | |
| C29 | C30 | sing | 1.41Å | 1.41Å | |
| C30 | C23 | doub | 1.35Å | 1.35Å | |
| C23 | C8 | sing | 1.42Å | 1.42Å | |
| C8 | O25 | doub | 1.22Å | 1.22Å | |
| C26 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.37Å | |
| N15 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | O27 | doub | 1.21Å | 1.21Å | |
| C14 | C22 | sing | 1.52Å | 1.52Å | |
| C22 | N4 | sing | 1.45Å | 1.45Å | |
| N4 | C20 | sing | 1.33Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| C20 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.39Å | 1.39Å | |
| N7 | C1 | sing | 1.45Å | 1.45Å | |
| C5 | O24 | doub | 1.22Å | 1.22Å | |
| C5 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | S3 | sing | 1.70Å | 1.70Å | Aromatic |
| C12 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| S3 | C10 | sing | 1.71Å | 1.71Å | Aromatic |
| C10 | CL1 | sing | 1.71Å | 1.71Å | |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | C1 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 1.00Å | 1.00Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 1.00Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C17 | C11 | 118.2° | 118.2° |
| F3 | C17 | C16 | 118.7° | 118.7° |
| C11 | C17 | C16 | 123.0° | 123.0° |
| C17 | C11 | C9 | 119.0° | 119.0° |
| C17 | C11 | H11 | 120.5° | 120.5° |
| C17 | C16 | C28 | 118.0° | 118.0° |
| C17 | C16 | N15 | 119.6° | 119.6° |
| C11 | C9 | N1 | 119.4° | 119.4° |
| C11 | C9 | C26 | 119.0° | 119.0° |
| C9 | C11 | H11 | 120.5° | 120.5° |
| N1 | C9 | C26 | 121.6° | 121.6° |
| C9 | N1 | C21 | 121.9° | 121.9° |
| C9 | N1 | C8 | 118.0° | 118.0° |
| C9 | C26 | C28 | 121.6° | 121.6° |
| C9 | C26 | H26 | 119.2° | 119.2° |
| C21 | N1 | C8 | 120.1° | 120.1° |
| N1 | C21 | C29 | 123.4° | 123.4° |
| N1 | C21 | H21 | 118.3° | 118.3° |
| N1 | C8 | C23 | 116.3° | 116.3° |
| N1 | C8 | O25 | 119.4° | 119.4° |
| C21 | C29 | C30 | 118.2° | 118.2° |
| C29 | C21 | H21 | 118.3° | 118.3° |
| C21 | C29 | H29 | 120.9° | 120.9° |
| C29 | C30 | C23 | 119.8° | 119.8° |
| C30 | C29 | H29 | 120.9° | 120.9° |
| C29 | C30 | H30 | 120.1° | 120.1° |
| C30 | C23 | C8 | 122.2° | 122.2° |
| C23 | C30 | H30 | 120.1° | 120.1° |
| C30 | C23 | H23 | 118.9° | 118.9° |
| C23 | C8 | O25 | 124.2° | 124.2° |
| C8 | C23 | H23 | 118.9° | 118.9° |
| C26 | C28 | C16 | 119.3° | 119.3° |
| C28 | C26 | H26 | 119.2° | 119.2° |
| C26 | C28 | H28 | 120.4° | 120.4° |
| C28 | C16 | N15 | 122.4° | 122.4° |
| C16 | C28 | H28 | 120.3° | 120.3° |
| C16 | N15 | C14 | 120.0° | 120.0° |
| C16 | N15 | H15 | 120.0° | 120.0° |
| N15 | C14 | O27 | 120.0° | 120.0° |
| N15 | C14 | C22 | 122.2° | 122.2° |
| C14 | N15 | H15 | 120.0° | 120.0° |
| O27 | C14 | C22 | 117.8° | 117.8° |
| C14 | C22 | N4 | 111.8° | 111.8° |
| C14 | C22 | H221 | 108.7° | 108.7° |
| C14 | C22 | H222 | 108.2° | 108.2° |
| C22 | N4 | C20 | 129.0° | 129.0° |
| C22 | N4 | N5 | 121.2° | 121.2° |
| N4 | C22 | H221 | 108.7° | 108.7° |
| N4 | C22 | H222 | 108.2° | 108.2° |
| C20 | N4 | N5 | 109.8° | 109.8° |
| N4 | C20 | N2 | 110.4° | 110.4° |
| N4 | C20 | H20 | 124.8° | 124.8° |
| N4 | N5 | C1 | 101.2° | 101.2° |
| C20 | N2 | C1 | 101.3° | 101.3° |
| N2 | C20 | H20 | 124.8° | 124.8° |
| C5 | N7 | C1 | 125.9° | 125.9° |
| N7 | C5 | O24 | 123.7° | 123.7° |
| N7 | C5 | C2 | 113.1° | 113.1° |
| C5 | N7 | H7 | 117.0° | 117.0° |
| N7 | C1 | N2 | 122.0° | 122.0° |
| N7 | C1 | N5 | 120.3° | 120.3° |
| C1 | N7 | H7 | 117.0° | 117.0° |
| O24 | C5 | C2 | 122.8° | 122.8° |
| C5 | C2 | C12 | 130.9° | 130.9° |
| C5 | C2 | S3 | 116.0° | 116.0° |
| C12 | C2 | S3 | 112.9° | 112.9° |
| C2 | C12 | C19 | 112.4° | 112.4° |
| C2 | C12 | H12 | 123.8° | 123.8° |
| C2 | S3 | C10 | 89.5° | 89.5° |
| C12 | C19 | C10 | 110.9° | 110.9° |
| C19 | C12 | H12 | 123.8° | 123.8° |
| C12 | C19 | H19 | 124.6° | 124.6° |
| C19 | C10 | S3 | 114.3° | 114.3° |
| C19 | C10 | CL1 | 128.8° | 128.8° |
| C10 | C19 | H19 | 124.6° | 124.6° |
| S3 | C10 | CL1 | 116.9° | 116.9° |
| N2 | C1 | N5 | 117.1° | 117.1° |
| H221 | C22 | H222 | 111.3° | 111.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C17 | C11 | C16 | 179.6° | 179.6° |
| F3 | C17 | C11 | C9 | 179.4° | 179.4° |
| F3 | C17 | C16 | C28 | 179.2° | 179.2° |
| F3 | C17 | C16 | N15 | 0.0° | 0.0° |
| F3 | C17 | C11 | H11 | 0.6° | 0.6° |
| C17 | C11 | C9 | H11 | 180.0° | 180.0° |
| C17 | C11 | C9 | N1 | 179.3° | 179.3° |
| C17 | C11 | C9 | C26 | 0.1° | 0.1° |
| C11 | C17 | C16 | C28 | 1.1° | 1.1° |
| C11 | C17 | C16 | N15 | 179.6° | 179.6° |
| C16 | C17 | C11 | C9 | 1.0° | 1.0° |
| C17 | C16 | C28 | C26 | 0.3° | 0.3° |
| C17 | C16 | C28 | N15 | 179.2° | 179.2° |
| C17 | C16 | N15 | C14 | 64.0° | 64.0° |
| C16 | C17 | C11 | H11 | 179.1° | 179.1° |
| C17 | C16 | C28 | H28 | 179.7° | 179.7° |
| C17 | C16 | N15 | H15 | 116.1° | 116.1° |
| C11 | C9 | N1 | C26 | 179.2° | 179.2° |
| C11 | C9 | N1 | C21 | 92.0° | 92.0° |
| C11 | C9 | N1 | C8 | 88.3° | 88.3° |
| C11 | C9 | C26 | C28 | 0.9° | 0.9° |
| C11 | C9 | C26 | H26 | 179.1° | 179.1° |
| C9 | N1 | C21 | C8 | 179.6° | 179.6° |
| C9 | N1 | C21 | C29 | 179.9° | 179.9° |
| C9 | N1 | C8 | C23 | 179.5° | 179.5° |
| C9 | N1 | C8 | O25 | 0.6° | 0.6° |
| N1 | C9 | C26 | C28 | 179.9° | 179.9° |
| N1 | C9 | C11 | H11 | 0.7° | 0.7° |
| N1 | C9 | C26 | H26 | 0.1° | 0.1° |
| C9 | N1 | C21 | H21 | 0.1° | 0.1° |
| C26 | C9 | N1 | C21 | 87.2° | 87.2° |
| C26 | C9 | N1 | C8 | 92.5° | 92.5° |
| C9 | C26 | C28 | H26 | 180.0° | 180.0° |
| C9 | C26 | C28 | C16 | 0.7° | 0.7° |
| C26 | C9 | C11 | H11 | 179.9° | 179.9° |
| C9 | C26 | C28 | H28 | 179.3° | 179.3° |
| N1 | C21 | C29 | H21 | 180.0° | 180.0° |
| N1 | C21 | C29 | C30 | 0.2° | 0.2° |
| C21 | N1 | C8 | C23 | 0.1° | 0.1° |
| C21 | N1 | C8 | O25 | 179.7° | 179.7° |
| N1 | C21 | C29 | H29 | 179.7° | 179.7° |
| C8 | N1 | C21 | C29 | 0.3° | 0.3° |
| N1 | C8 | C23 | C30 | 0.6° | 0.6° |
| N1 | C8 | C23 | O25 | 179.8° | 179.8° |
| C8 | N1 | C21 | H21 | 179.7° | 179.7° |
| N1 | C8 | C23 | H23 | 179.4° | 179.4° |
| C21 | C29 | C30 | H29 | 180.0° | 180.0° |
| C21 | C29 | C30 | C23 | 0.2° | 0.2° |
| C21 | C29 | C30 | H30 | 179.8° | 179.8° |
| C29 | C30 | C23 | H30 | 180.0° | 180.0° |
| C29 | C30 | C23 | C8 | 0.6° | 0.6° |
| C30 | C29 | C21 | H21 | 179.7° | 179.7° |
| C29 | C30 | C23 | H23 | 179.4° | 179.4° |
| C30 | C23 | C8 | H23 | 180.0° | 180.0° |
| C30 | C23 | C8 | O25 | 179.3° | 179.3° |
| C23 | C30 | C29 | H29 | 179.8° | 179.8° |
| C8 | C23 | C30 | H30 | 179.3° | 179.3° |
| O25 | C8 | C23 | H23 | 0.8° | 0.8° |
| C26 | C28 | C16 | H28 | 180.0° | 180.0° |
| C26 | C28 | C16 | N15 | 179.5° | 179.5° |
| C28 | C16 | N15 | C14 | 116.8° | 116.8° |
| C16 | C28 | C26 | H26 | 179.3° | 179.3° |
| C28 | C16 | N15 | H15 | 63.2° | 63.2° |
| C16 | N15 | C14 | H15 | 180.0° | 180.0° |
| C16 | N15 | C14 | O27 | 1.1° | 1.1° |
| C16 | N15 | C14 | C22 | 179.5° | 179.5° |
| N15 | C16 | C28 | H28 | 0.5° | 0.5° |
| N15 | C14 | O27 | C22 | 179.5° | 179.5° |
| N15 | C14 | C22 | N4 | 3.9° | 3.9° |
| N15 | C14 | C22 | H221 | 123.9° | 123.9° |
| N15 | C14 | C22 | H222 | 115.1° | 115.1° |
| O27 | C14 | C22 | N4 | 176.6° | 176.6° |
| O27 | C14 | N15 | H15 | 178.9° | 178.9° |
| O27 | C14 | C22 | H221 | 56.6° | 56.6° |
| O27 | C14 | C22 | H222 | 64.3° | 64.3° |
| C14 | C22 | N4 | H221 | 120.0° | 120.0° |
| C14 | C22 | N4 | H222 | 119.0° | 119.0° |
| C14 | C22 | N4 | C20 | 122.8° | 122.8° |
| C14 | C22 | N4 | N5 | 57.1° | 57.1° |
| C22 | C14 | N15 | H15 | 0.5° | 0.5° |
| C14 | C22 | H221 | H222 | 119.0° | 119.0° |
| C22 | N4 | C20 | N5 | 179.9° | 179.9° |
| C22 | N4 | C20 | N2 | 179.3° | 179.3° |
| C22 | N4 | N5 | C1 | 178.2° | 178.2° |
| N4 | C22 | H221 | H222 | 119.1° | 119.1° |
| C22 | N4 | C20 | H20 | 0.6° | 0.6° |
| N4 | C20 | N2 | H20 | 180.0° | 180.0° |
| N4 | C20 | N2 | C1 | 2.7° | 2.7° |
| C20 | N4 | N5 | C1 | 1.9° | 1.9° |
| C20 | N4 | C22 | H221 | 117.2° | 117.2° |
| C20 | N4 | C22 | H222 | 3.8° | 3.8° |
| N5 | N4 | C20 | N2 | 0.6° | 0.6° |
| N4 | N5 | C1 | N7 | 175.3° | 175.3° |
| N4 | N5 | C1 | N2 | 3.9° | 3.9° |
| N5 | N4 | C22 | H221 | 62.9° | 62.9° |
| N5 | N4 | C22 | H222 | 176.1° | 176.1° |
| N5 | N4 | C20 | H20 | 179.5° | 179.5° |
| C20 | N2 | C1 | N7 | 175.5° | 175.5° |
| C20 | N2 | C1 | N5 | 4.3° | 4.3° |
| C5 | N7 | C1 | H7 | 180.0° | 180.0° |
| N7 | C5 | O24 | C2 | 171.9° | 171.9° |
| N7 | C5 | C2 | C12 | 11.8° | 11.8° |
| N7 | C5 | C2 | S3 | 161.9° | 161.9° |
| C5 | N7 | C1 | N2 | 157.3° | 157.3° |
| C5 | N7 | C1 | N5 | 31.7° | 31.7° |
| C1 | N7 | C5 | O24 | 0.1° | 0.1° |
| C1 | N7 | C5 | C2 | 172.5° | 172.5° |
| N7 | C1 | N2 | N5 | 171.2° | 171.2° |
| O24 | C5 | C2 | C12 | 175.6° | 175.6° |
| O24 | C5 | C2 | S3 | 10.8° | 10.8° |
| O24 | C5 | N7 | H7 | 179.9° | 179.9° |
| C5 | C2 | C12 | S3 | 173.8° | 173.8° |
| C5 | C2 | C12 | C19 | 174.9° | 174.9° |
| C5 | C2 | S3 | C10 | 175.0° | 175.0° |
| C2 | C5 | N7 | H7 | 7.5° | 7.5° |
| C5 | C2 | C12 | H12 | 5.1° | 5.1° |
| C2 | C12 | C19 | H12 | 180.0° | 180.0° |
| C2 | C12 | C19 | C10 | 1.7° | 1.7° |
| C12 | C2 | S3 | C10 | 0.2° | 0.2° |
| C2 | C12 | C19 | H19 | 178.3° | 178.3° |
| S3 | C2 | C12 | C19 | 1.1° | 1.1° |
| C2 | S3 | C10 | C19 | 0.8° | 0.8° |
| C2 | S3 | C10 | CL1 | 178.8° | 178.8° |
| S3 | C2 | C12 | H12 | 178.9° | 178.9° |
| C12 | C19 | C10 | H19 | 180.0° | 180.0° |
| C12 | C19 | C10 | S3 | 1.6° | 1.6° |
| C12 | C19 | C10 | CL1 | 177.9° | 177.9° |
| C19 | C10 | S3 | CL1 | 179.6° | 179.6° |
| C10 | C19 | C12 | H12 | 178.3° | 178.3° |
| S3 | C10 | C19 | H19 | 178.4° | 178.4° |
| CL1 | C10 | C19 | H19 | 2.1° | 2.1° |
| C1 | N2 | C20 | H20 | 177.3° | 177.3° |
| N2 | C1 | N7 | H7 | 22.7° | 22.7° |
| N5 | C1 | N7 | H7 | 148.3° | 148.3° |
| H26 | C26 | C28 | H28 | 0.7° | 0.7° |
| H21 | C21 | C29 | H29 | 0.3° | 0.3° |
| H29 | C29 | C30 | H30 | 0.2° | 0.2° |
| H30 | C30 | C23 | H23 | 0.7° | 0.7° |
| H12 | C12 | C19 | H19 | 1.7° | 1.7° |
