63B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| S1 | C5 | sing | 1.76Å | 1.77Å | |
| N3 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.26Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| N4 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.28Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.52Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C13 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| N5 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.35Å | |
| C17 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| N6 | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| C18 | N7 | sing | 1.39Å | 1.49Å | |
| O2 | C19 | doub | 1.21Å | 1.21Å | |
| N7 | C19 | sing | 1.35Å | 1.38Å | |
| C19 | O1 | sing | 1.35Å | 1.33Å | |
| O1 | C20 | sing | 1.45Å | 1.43Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C5 | 110.3° | 103.0° |
| S1 | C1 | N3 | 127.4° | 126.3° |
| S1 | C1 | N1 | 122.8° | 126.3° |
| S1 | C5 | C9 | 120.6° | 119.9° |
| S1 | C5 | C8 | 119.9° | 119.9° |
| C1 | N3 | N4 | 108.9° | 110.2° |
| N3 | C1 | N1 | 109.8° | 107.4° |
| N3 | N4 | C2 | 107.9° | 109.7° |
| C1 | N1 | C2 | 103.2° | 105.8° |
| C1 | N1 | N2 | 130.0° | 134.1° |
| N4 | C2 | N1 | 110.2° | 106.9° |
| N4 | C2 | C3 | 131.9° | 133.9° |
| C2 | N1 | N2 | 126.7° | 120.1° |
| N1 | C2 | C3 | 117.9° | 119.3° |
| N1 | N2 | C4 | 121.1° | 120.5° |
| C2 | C3 | C6 | 117.3° | 119.2° |
| C2 | C3 | H9 | 121.3° | 120.4° |
| C9 | C5 | C8 | 119.5° | 120.3° |
| C5 | C9 | C13 | 119.9° | 120.6° |
| C5 | C9 | H10 | 120.0° | 119.7° |
| C5 | C8 | C12 | 120.4° | 119.6° |
| C5 | C8 | H2 | 119.8° | 120.2° |
| C9 | C13 | C16 | 120.2° | 120.0° |
| C9 | C13 | H4 | 119.9° | 120.0° |
| C13 | C9 | H10 | 120.1° | 119.7° |
| N2 | C4 | C6 | 117.4° | 120.8° |
| N2 | C4 | C7 | 120.5° | 119.6° |
| C8 | C12 | C16 | 120.1° | 120.0° |
| C8 | C12 | N5 | 133.0° | 133.9° |
| C12 | C8 | H2 | 119.8° | 120.2° |
| C3 | C6 | C4 | 119.5° | 120.2° |
| C3 | C6 | H1 | 120.2° | 119.9° |
| C6 | C3 | H9 | 121.3° | 120.4° |
| C14 | C10 | C7 | 120.5° | 119.9° |
| C10 | C14 | C17 | 118.8° | 120.1° |
| C14 | C10 | H3 | 119.8° | 120.1° |
| C10 | C14 | H12 | 120.6° | 120.0° |
| C10 | C7 | C4 | 119.8° | 120.1° |
| C10 | C7 | C11 | 119.3° | 119.8° |
| C7 | C10 | H3 | 119.8° | 120.0° |
| C6 | C4 | C7 | 122.1° | 119.5° |
| C4 | C6 | H1 | 120.2° | 119.9° |
| C4 | C7 | C11 | 120.9° | 120.1° |
| C13 | C16 | C12 | 120.0° | 119.5° |
| C13 | C16 | N6 | 133.3° | 133.4° |
| C16 | C13 | H4 | 119.9° | 120.0° |
| C14 | C17 | F | 119.7° | 119.9° |
| C14 | C17 | C15 | 121.6° | 120.2° |
| C17 | C14 | H12 | 120.6° | 119.9° |
| C16 | C12 | N5 | 106.9° | 106.1° |
| C12 | C16 | N6 | 106.7° | 107.1° |
| C12 | N5 | C18 | 107.4° | 107.3° |
| C12 | N5 | H13 | 126.3° | 126.4° |
| C7 | C11 | C15 | 120.5° | 119.9° |
| C7 | C11 | H11 | 119.7° | 120.0° |
| C16 | N6 | C18 | 107.5° | 109.6° |
| N5 | C18 | N6 | 111.5° | 109.9° |
| N5 | C18 | N7 | 128.1° | 125.0° |
| C18 | N5 | H13 | 126.3° | 126.4° |
| F | C17 | C15 | 118.8° | 119.9° |
| C17 | C15 | C11 | 119.4° | 120.1° |
| C17 | C15 | H5 | 120.3° | 120.0° |
| C11 | C15 | H5 | 120.3° | 119.9° |
| C15 | C11 | H11 | 119.8° | 120.1° |
| N6 | C18 | N7 | 120.5° | 125.0° |
| C18 | N7 | C19 | 115.4° | 120.0° |
| C18 | N7 | H15 | 122.3° | 120.0° |
| O2 | C19 | N7 | 121.5° | 119.9° |
| O2 | C19 | O1 | 116.4° | 120.0° |
| N7 | C19 | O1 | 122.0° | 120.0° |
| C19 | N7 | H15 | 122.3° | 120.0° |
| C19 | O1 | C20 | 122.4° | 117.0° |
| O1 | C20 | H6 | 109.5° | 109.4° |
| O1 | C20 | H7 | 109.4° | 109.4° |
| O1 | C20 | H8 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N3 | N1 | 179.8° | 180.0° |
| S1 | C1 | N3 | N4 | 179.8° | 179.8° |
| S1 | C1 | N1 | C2 | 179.8° | 180.0° |
| S1 | C1 | N1 | N2 | 0.2° | 0.3° |
| C1 | S1 | C5 | C9 | 86.9° | 85.1° |
| C1 | S1 | C5 | C8 | 92.7° | 95.1° |
| C5 | S1 | C1 | N3 | 111.3° | 5.2° |
| C5 | S1 | C1 | N1 | 68.5° | 174.9° |
| S1 | C5 | C9 | C8 | 179.6° | 179.8° |
| S1 | C5 | C9 | C13 | 179.8° | 179.7° |
| S1 | C5 | C8 | C12 | 179.8° | 179.7° |
| S1 | C5 | C8 | H2 | 0.2° | 0.2° |
| S1 | C5 | C9 | H10 | 0.1° | 0.2° |
| C1 | N3 | N4 | C2 | 0.0° | 0.3° |
| N3 | C1 | N1 | C2 | 0.0° | 0.0° |
| N3 | C1 | N1 | N2 | 179.9° | 179.7° |
| N4 | N3 | C1 | N1 | 0.0° | 0.2° |
| N3 | N4 | C2 | N1 | 0.0° | 0.3° |
| N3 | N4 | C2 | C3 | 180.0° | 179.6° |
| C1 | N1 | C2 | N4 | 0.0° | 0.2° |
| C1 | N1 | C2 | N2 | 179.9° | 179.8° |
| C1 | N1 | C2 | C3 | 180.0° | 179.7° |
| C1 | N1 | N2 | C4 | 179.8° | 179.7° |
| N4 | C2 | N1 | C3 | 180.0° | 179.9° |
| N4 | C2 | N1 | N2 | 180.0° | 180.0° |
| N4 | C2 | C3 | C6 | 179.9° | 180.0° |
| N4 | C2 | C3 | H9 | 0.1° | 0.1° |
| C2 | N1 | N2 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | C6 | 0.1° | 0.1° |
| N1 | C2 | C3 | H9 | 179.9° | 180.0° |
| N2 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | N2 | C4 | C6 | 0.2° | 0.0° |
| N1 | N2 | C4 | C7 | 179.9° | 179.9° |
| C2 | C3 | C6 | H9 | 180.0° | 179.9° |
| C2 | C3 | C6 | C4 | 0.0° | 0.1° |
| C2 | C3 | C6 | H1 | 180.0° | 180.0° |
| C5 | C9 | C13 | H10 | 180.0° | 179.9° |
| C9 | C5 | C8 | C12 | 0.2° | 0.0° |
| C5 | C9 | C13 | C16 | 0.2° | 0.0° |
| C9 | C5 | C8 | H2 | 179.8° | 180.0° |
| C5 | C9 | C13 | H4 | 179.8° | 180.0° |
| C8 | C5 | C9 | C13 | 0.2° | 0.1° |
| C5 | C8 | C12 | H2 | 180.0° | 180.0° |
| C5 | C8 | C12 | C16 | 0.1° | 0.0° |
| C5 | C8 | C12 | N5 | 180.0° | 179.9° |
| C8 | C5 | C9 | H10 | 179.8° | 180.0° |
| C9 | C13 | C16 | H4 | 180.0° | 179.9° |
| C9 | C13 | C16 | C12 | 0.1° | 0.0° |
| C9 | C13 | C16 | N6 | 179.9° | 179.9° |
| N2 | C4 | C6 | C3 | 0.1° | 0.1° |
| N2 | C4 | C7 | C10 | 72.0° | 179.7° |
| N2 | C4 | C6 | C7 | 179.9° | 179.9° |
| N2 | C4 | C7 | C11 | 107.8° | 0.1° |
| N2 | C4 | C6 | H1 | 179.9° | 180.0° |
| C8 | C12 | C16 | C13 | 0.1° | 0.0° |
| C8 | C12 | C16 | N5 | 179.9° | 179.9° |
| C8 | C12 | C16 | N6 | 179.9° | 180.0° |
| C8 | C12 | N5 | C18 | 180.0° | 179.9° |
| C8 | C12 | N5 | H13 | 0.0° | 0.1° |
| C3 | C6 | C4 | H1 | 180.0° | 180.0° |
| C3 | C6 | C4 | C7 | 180.0° | 180.0° |
| C14 | C10 | C7 | H3 | 180.0° | 179.9° |
| C14 | C10 | C7 | C4 | 179.8° | 180.0° |
| C10 | C14 | C17 | H12 | 180.0° | 179.9° |
| C14 | C10 | C7 | C11 | 0.1° | 0.2° |
| C10 | C14 | C17 | F | 179.9° | 179.7° |
| C10 | C14 | C17 | C15 | 0.1° | 0.3° |
| C10 | C7 | C4 | C6 | 108.1° | 0.2° |
| C10 | C7 | C4 | C11 | 179.8° | 179.8° |
| C7 | C10 | C14 | C17 | 0.0° | 0.1° |
| C10 | C7 | C11 | C15 | 0.1° | 0.2° |
| C10 | C7 | C11 | H11 | 179.9° | 179.8° |
| C7 | C10 | C14 | H12 | 180.0° | 180.0° |
| C6 | C4 | C7 | C11 | 72.1° | 180.0° |
| C4 | C6 | C3 | H9 | 180.0° | 180.0° |
| C4 | C7 | C11 | C15 | 179.8° | 180.0° |
| C7 | C4 | C6 | H1 | 0.0° | 0.1° |
| C4 | C7 | C10 | H3 | 0.2° | 0.0° |
| C4 | C7 | C11 | H11 | 0.2° | 0.1° |
| C13 | C16 | C12 | N6 | 179.9° | 179.9° |
| C13 | C16 | C12 | N5 | 180.0° | 180.0° |
| C13 | C16 | N6 | C18 | 180.0° | 180.0° |
| C16 | C13 | C9 | H10 | 179.8° | 180.0° |
| C14 | C17 | F | C15 | 180.0° | 179.9° |
| C14 | C17 | C15 | C11 | 0.1° | 0.3° |
| C17 | C14 | C10 | H3 | 180.0° | 180.0° |
| C14 | C17 | C15 | H5 | 180.0° | 180.0° |
| C16 | C12 | N5 | C18 | 0.1° | 0.0° |
| C12 | C16 | N6 | C18 | 0.2° | 0.1° |
| C16 | C12 | C8 | H2 | 179.9° | 179.9° |
| C12 | C16 | C13 | H4 | 179.9° | 179.9° |
| C16 | C12 | N5 | H13 | 179.9° | 180.0° |
| N5 | C12 | C16 | N6 | 0.2° | 0.1° |
| C12 | N5 | C18 | H13 | 180.0° | 180.0° |
| C12 | N5 | C18 | N6 | 0.0° | 0.0° |
| C12 | N5 | C18 | N7 | 179.9° | 180.0° |
| N5 | C12 | C8 | H2 | 0.0° | 0.0° |
| C7 | C11 | C15 | C17 | 0.0° | 0.1° |
| C7 | C11 | C15 | H11 | 180.0° | 179.9° |
| C11 | C7 | C10 | H3 | 179.9° | 179.8° |
| C7 | C11 | C15 | H5 | 180.0° | 179.8° |
| C16 | N6 | C18 | N5 | 0.1° | 0.1° |
| C16 | N6 | C18 | N7 | 180.0° | 179.9° |
| N6 | C16 | C13 | H4 | 0.1° | 0.0° |
| N5 | C18 | N6 | N7 | 180.0° | 180.0° |
| N5 | C18 | N7 | C19 | 0.1° | 0.0° |
| N5 | C18 | N7 | H15 | 179.9° | 180.0° |
| F | C17 | C15 | C11 | 179.9° | 179.8° |
| F | C17 | C15 | H5 | 0.1° | 0.0° |
| F | C17 | C14 | H12 | 0.1° | 0.1° |
| C17 | C15 | C11 | H5 | 180.0° | 179.7° |
| C17 | C15 | C11 | H11 | 180.0° | 180.0° |
| C15 | C17 | C14 | H12 | 179.9° | 179.8° |
| N6 | C18 | N7 | C19 | 180.0° | 180.0° |
| N6 | C18 | N5 | H13 | 180.0° | 179.9° |
| N6 | C18 | N7 | H15 | 0.0° | 0.0° |
| C18 | N7 | C19 | O2 | 60.5° | 0.0° |
| C18 | N7 | C19 | H15 | 180.0° | 179.9° |
| C18 | N7 | C19 | O1 | 119.6° | 180.0° |
| N7 | C18 | N5 | H13 | 0.1° | 0.1° |
| O2 | C19 | N7 | O1 | 179.9° | 180.0° |
| O2 | C19 | O1 | C20 | 82.1° | 0.0° |
| O2 | C19 | N7 | H15 | 119.5° | 180.0° |
| N7 | C19 | O1 | C20 | 97.8° | 180.0° |
| C19 | O1 | C20 | H6 | 180.0° | 180.0° |
| C19 | O1 | C20 | H7 | 60.0° | 60.1° |
| C19 | O1 | C20 | H8 | 60.0° | 59.9° |
| O1 | C19 | N7 | H15 | 60.4° | 0.1° |
| O1 | C20 | H6 | H7 | 120.0° | 119.9° |
| O1 | C20 | H6 | H8 | 120.0° | 120.0° |
| O1 | C20 | H7 | H8 | 120.0° | 120.0° |
| H1 | C6 | C3 | H9 | 0.0° | 0.0° |
| H3 | C10 | C14 | H12 | 0.0° | 0.1° |
| H4 | C13 | C9 | H10 | 0.2° | 0.1° |
| H5 | C15 | C11 | H11 | 0.0° | 0.3° |
| H6 | C20 | H7 | H8 | 120.0° | 120.1° |
