94S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O21 | sing | 1.43Å | 1.41Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| N7 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| N6 | C2 | sing | 1.39Å | 1.39Å | |
| N6 | C5 | sing | 1.35Å | 1.40Å | |
| O21 | C15 | sing | 1.36Å | 1.38Å | |
| N3 | C5 | sing | 1.35Å | 1.37Å | |
| N3 | S1 | sing | 1.66Å | 1.64Å | |
| C2 | S4 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | O16 | doub | 1.22Å | 1.22Å | |
| C9 | S1 | sing | 1.76Å | 1.77Å | |
| C9 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| S1 | O13 | doub | 1.42Å | 1.43Å | |
| C8 | S4 | sing | 1.76Å | 1.70Å | Aromatic |
| C8 | BR2 | sing | 1.89Å | 1.88Å | |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C25 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.47Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O21 | C15 | 117.7° | 117.0° |
| O21 | C23 | H8 | 109.5° | 109.4° |
| O21 | C23 | H9 | 109.5° | 109.5° |
| O21 | C23 | H10 | 109.5° | 109.5° |
| C18 | C19 | C15 | 119.5° | 120.0° |
| C19 | C18 | C9 | 119.8° | 120.0° |
| C19 | C18 | H5 | 120.1° | 120.0° |
| C18 | C19 | H6 | 120.3° | 120.0° |
| C19 | C15 | O21 | 124.3° | 120.1° |
| C19 | C15 | C10 | 120.7° | 119.9° |
| C15 | C19 | H6 | 120.3° | 120.1° |
| C18 | C9 | S1 | 120.1° | 119.9° |
| C18 | C9 | C12 | 120.7° | 120.1° |
| C9 | C18 | H5 | 120.1° | 120.0° |
| C2 | N7 | C11 | 109.7° | 116.9° |
| N7 | C2 | N6 | 121.0° | 124.9° |
| N7 | C2 | S4 | 115.5° | 110.1° |
| N7 | C11 | C8 | 115.0° | 114.5° |
| N7 | C11 | H1 | 122.5° | 122.8° |
| C2 | N6 | C5 | 123.9° | 120.0° |
| N6 | C2 | S4 | 123.4° | 125.0° |
| C2 | N6 | H18 | 118.0° | 119.9° |
| N6 | C5 | N3 | 117.1° | 120.0° |
| N6 | C5 | O16 | 123.1° | 120.0° |
| C5 | N6 | H18 | 118.1° | 120.1° |
| O21 | C15 | C10 | 115.0° | 120.0° |
| C5 | N3 | S1 | 121.9° | 120.0° |
| N3 | C5 | O16 | 119.8° | 120.1° |
| C5 | N3 | H17 | 119.0° | 120.0° |
| N3 | S1 | O14 | 105.9° | 106.4° |
| N3 | S1 | C9 | 107.3° | 107.2° |
| N3 | S1 | O13 | 106.6° | 106.4° |
| S1 | N3 | H17 | 119.1° | 120.0° |
| C2 | S4 | C8 | 87.9° | 90.4° |
| C11 | C8 | S4 | 111.9° | 108.1° |
| C11 | C8 | BR2 | 128.4° | 125.9° |
| C8 | C11 | H1 | 122.5° | 122.7° |
| C15 | C10 | C12 | 118.7° | 119.9° |
| C15 | C10 | C17 | 120.7° | 120.0° |
| O14 | S1 | C9 | 108.9° | 106.4° |
| O14 | S1 | O13 | 119.3° | 123.1° |
| S1 | C9 | C12 | 119.2° | 120.0° |
| C9 | S1 | O13 | 108.2° | 106.4° |
| C9 | C12 | C10 | 120.7° | 120.1° |
| C9 | C12 | H2 | 119.7° | 119.9° |
| S4 | C8 | BR2 | 119.8° | 126.0° |
| C12 | C10 | C17 | 120.6° | 120.1° |
| C10 | C12 | H2 | 119.7° | 120.0° |
| C10 | C17 | C22 | 111.3° | 109.5° |
| C10 | C17 | H3 | 109.0° | 109.4° |
| C10 | C17 | H4 | 109.0° | 109.5° |
| C17 | C22 | C25 | 110.2° | 109.5° |
| C17 | C22 | C24 | 110.4° | 109.5° |
| C22 | C17 | H3 | 109.0° | 109.4° |
| C22 | C17 | H4 | 109.0° | 109.5° |
| C17 | C22 | H7 | 108.1° | 109.4° |
| C25 | C22 | C24 | 111.1° | 109.5° |
| C25 | C22 | H7 | 108.1° | 109.5° |
| C22 | C25 | H14 | 109.5° | 109.5° |
| C22 | C25 | H15 | 109.5° | 109.5° |
| C22 | C25 | H16 | 109.5° | 109.5° |
| C24 | C22 | H7 | 108.8° | 109.5° |
| C22 | C24 | H11 | 109.5° | 109.5° |
| C22 | C24 | H12 | 109.5° | 109.5° |
| C22 | C24 | H13 | 109.4° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.4° | 109.5° |
| H8 | C23 | H10 | 109.5° | 109.4° |
| H9 | C23 | H10 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.4° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | O21 | C15 | C19 | 15.2° | 0.2° |
| C23 | O21 | C15 | C10 | 165.3° | 179.9° |
| O21 | C23 | H8 | H9 | 120.0° | 120.1° |
| O21 | C23 | H8 | H10 | 120.0° | 120.0° |
| O21 | C23 | H9 | H10 | 120.0° | 120.0° |
| C18 | C19 | C15 | H6 | 180.0° | 180.0° |
| C19 | C18 | C9 | H5 | 180.0° | 180.0° |
| C18 | C19 | C15 | O21 | 180.0° | 180.0° |
| C18 | C19 | C15 | C10 | 0.6° | 0.3° |
| C19 | C18 | C9 | S1 | 179.3° | 180.0° |
| C19 | C18 | C9 | C12 | 0.1° | 0.3° |
| C15 | C19 | C18 | C9 | 0.6° | 0.0° |
| C19 | C15 | O21 | C10 | 179.4° | 179.7° |
| C19 | C15 | C10 | C12 | 0.1° | 0.3° |
| C19 | C15 | C10 | C17 | 179.4° | 179.7° |
| C15 | C19 | C18 | H5 | 179.4° | 180.0° |
| C18 | C9 | S1 | N3 | 89.3° | 90.3° |
| C18 | C9 | S1 | O14 | 24.9° | 156.1° |
| C18 | C9 | S1 | C12 | 179.3° | 179.7° |
| C18 | C9 | S1 | O13 | 156.1° | 23.2° |
| C18 | C9 | C12 | C10 | 0.6° | 0.3° |
| C18 | C9 | C12 | H2 | 179.4° | 179.7° |
| C9 | C18 | C19 | H6 | 179.4° | 179.9° |
| N7 | C2 | N6 | S4 | 177.3° | 180.0° |
| N7 | C2 | N6 | C5 | 156.9° | 0.0° |
| C2 | N7 | C11 | C8 | 0.5° | 0.0° |
| N7 | C2 | S4 | C8 | 0.4° | 0.0° |
| C2 | N7 | C11 | H1 | 179.5° | 179.9° |
| N7 | C2 | N6 | H18 | 23.1° | 180.0° |
| C11 | N7 | C2 | N6 | 178.1° | 180.0° |
| C11 | N7 | C2 | S4 | 0.6° | 0.0° |
| N7 | C11 | C8 | H1 | 180.0° | 179.9° |
| N7 | C11 | C8 | S4 | 0.2° | 0.0° |
| N7 | C11 | C8 | BR2 | 179.7° | 179.7° |
| C2 | N6 | C5 | H18 | 180.0° | 180.0° |
| C2 | N6 | C5 | N3 | 178.8° | 179.7° |
| C2 | N6 | C5 | O16 | 2.3° | 0.0° |
| N6 | C2 | S4 | C8 | 177.9° | 180.0° |
| N6 | C5 | N3 | O16 | 179.0° | 179.7° |
| N6 | C5 | N3 | S1 | 179.4° | 179.7° |
| C5 | N6 | C2 | S4 | 20.4° | 180.0° |
| N6 | C5 | N3 | H17 | 0.6° | 0.2° |
| O21 | C15 | C10 | C12 | 179.5° | 180.0° |
| O21 | C15 | C10 | C17 | 0.1° | 0.0° |
| O21 | C15 | C19 | H6 | 0.1° | 0.0° |
| C15 | O21 | C23 | H8 | 180.0° | 180.0° |
| C15 | O21 | C23 | H9 | 60.0° | 60.0° |
| C15 | O21 | C23 | H10 | 60.0° | 60.1° |
| C5 | N3 | S1 | H17 | 180.0° | 179.9° |
| C5 | N3 | S1 | O14 | 161.9° | 178.5° |
| C5 | N3 | S1 | C9 | 81.9° | 65.0° |
| C5 | N3 | S1 | O13 | 33.8° | 48.6° |
| N3 | C5 | N6 | H18 | 1.3° | 0.3° |
| N3 | S1 | O14 | C9 | 115.1° | 114.1° |
| N3 | S1 | O14 | O13 | 120.1° | 123.0° |
| S1 | N3 | C5 | O16 | 1.7° | 0.0° |
| N3 | S1 | C9 | O13 | 114.7° | 113.6° |
| N3 | S1 | C9 | C12 | 91.5° | 90.0° |
| C2 | S4 | C8 | C11 | 0.1° | 0.0° |
| C2 | S4 | C8 | BR2 | 179.4° | 179.7° |
| S4 | C2 | N6 | H18 | 159.6° | 0.0° |
| C11 | C8 | S4 | BR2 | 179.6° | 179.7° |
| C15 | C10 | C12 | C9 | 0.6° | 0.0° |
| C15 | C10 | C12 | C17 | 179.4° | 180.0° |
| C15 | C10 | C17 | C22 | 66.7° | 85.0° |
| C15 | C10 | C12 | H2 | 179.5° | 180.0° |
| C15 | C10 | C17 | H3 | 53.6° | 155.0° |
| C15 | C10 | C17 | H4 | 173.1° | 35.0° |
| C10 | C15 | C19 | H6 | 179.3° | 179.7° |
| O14 | S1 | C9 | O13 | 131.1° | 132.9° |
| O14 | S1 | C9 | C12 | 154.3° | 23.5° |
| O14 | S1 | N3 | H17 | 18.1° | 1.4° |
| O16 | C5 | N3 | H17 | 178.3° | 180.0° |
| O16 | C5 | N6 | H18 | 177.7° | 180.0° |
| S1 | C9 | C12 | C10 | 179.9° | 180.0° |
| S1 | C9 | C12 | H2 | 0.1° | 0.0° |
| S1 | C9 | C18 | H5 | 0.7° | 0.0° |
| C9 | S1 | N3 | H17 | 98.0° | 115.0° |
| C12 | C9 | S1 | O13 | 23.2° | 156.4° |
| C9 | C12 | C10 | H2 | 180.0° | 180.0° |
| C9 | C12 | C10 | C17 | 180.0° | 180.0° |
| C12 | C9 | C18 | H5 | 179.9° | 179.7° |
| O13 | S1 | N3 | H17 | 146.2° | 131.5° |
| S4 | C8 | C11 | H1 | 179.8° | 179.9° |
| BR2 | C8 | C11 | H1 | 0.3° | 0.4° |
| C12 | C10 | C17 | C22 | 112.8° | 94.9° |
| C12 | C10 | C17 | H3 | 127.0° | 25.0° |
| C12 | C10 | C17 | H4 | 7.5° | 145.0° |
| C10 | C17 | C22 | H3 | 120.3° | 120.0° |
| C10 | C17 | C22 | H4 | 120.3° | 120.1° |
| C10 | C17 | C22 | C25 | 57.0° | 175.0° |
| C10 | C17 | C22 | C24 | 179.9° | 64.9° |
| C17 | C10 | C12 | H2 | 0.0° | 0.0° |
| C10 | C17 | H3 | H4 | 119.2° | 120.0° |
| C10 | C17 | C22 | H7 | 61.0° | 55.0° |
| C17 | C22 | C25 | C24 | 122.7° | 120.0° |
| C17 | C22 | C25 | H7 | 118.0° | 120.0° |
| C17 | C22 | C24 | H7 | 118.5° | 120.0° |
| C22 | C17 | H3 | H4 | 119.2° | 120.0° |
| C17 | C22 | C24 | H11 | 180.0° | 180.0° |
| C17 | C22 | C24 | H12 | 60.0° | 60.0° |
| C17 | C22 | C24 | H13 | 60.0° | 60.1° |
| C17 | C22 | C25 | H14 | 180.0° | 60.0° |
| C17 | C22 | C25 | H15 | 60.0° | 180.0° |
| C17 | C22 | C25 | H16 | 60.0° | 60.0° |
| C25 | C22 | C24 | H7 | 118.9° | 120.0° |
| C25 | C22 | C17 | H3 | 177.2° | 65.0° |
| C25 | C22 | C17 | H4 | 63.3° | 55.0° |
| C25 | C22 | C24 | H11 | 57.4° | 60.0° |
| C25 | C22 | C24 | H12 | 177.4° | 180.0° |
| C25 | C22 | C24 | H13 | 62.6° | 60.0° |
| C22 | C25 | H14 | H15 | 120.0° | 120.0° |
| C22 | C25 | H14 | H16 | 120.0° | 120.0° |
| C22 | C25 | H15 | H16 | 120.0° | 120.0° |
| C24 | C22 | C17 | H3 | 59.6° | 55.0° |
| C24 | C22 | C17 | H4 | 59.8° | 175.0° |
| C22 | C24 | H11 | H12 | 120.0° | 120.0° |
| C22 | C24 | H11 | H13 | 120.0° | 119.9° |
| C22 | C24 | H12 | H13 | 120.0° | 120.0° |
| C24 | C22 | C25 | H14 | 57.3° | 180.0° |
| C24 | C22 | C25 | H15 | 62.7° | 60.0° |
| C24 | C22 | C25 | H16 | 177.3° | 60.0° |
| H3 | C17 | C22 | H7 | 59.2° | 175.0° |
| H4 | C17 | C22 | H7 | 178.7° | 65.0° |
| H5 | C18 | C19 | H6 | 0.6° | 0.0° |
| H7 | C22 | C24 | H11 | 61.5° | 60.1° |
| H7 | C22 | C24 | H12 | 58.5° | 60.0° |
| H7 | C22 | C24 | H13 | 178.5° | 180.0° |
| H7 | C22 | C25 | H14 | 62.0° | 60.0° |
| H7 | C22 | C25 | H15 | 178.0° | 60.0° |
| H7 | C22 | C25 | H16 | 58.0° | 180.0° |
| H8 | C23 | H9 | H10 | 120.0° | 120.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.0° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
