A1BKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | N5 | sing | 1.32Å | 1.41Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N5 | C14 | doub | 1.29Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| S1 | C14 | sing | 1.71Å | 1.77Å | Aromatic |
| C14 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C4 | sing | 1.38Å | 1.40Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.47Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.30Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N5 | 115.8° | 114.4° |
| C15 | C16 | S1 | 110.5° | 107.9° |
| C16 | C15 | H13 | 122.1° | 122.7° |
| C15 | C16 | H14 | 124.7° | 126.0° |
| C15 | N5 | C14 | 110.9° | 117.2° |
| N5 | C15 | H13 | 122.1° | 122.8° |
| C16 | S1 | C14 | 90.2° | 90.3° |
| S1 | C16 | H14 | 124.8° | 126.1° |
| N5 | C14 | S1 | 112.6° | 110.1° |
| N5 | C14 | C3 | 118.6° | 125.0° |
| C1 | C2 | C3 | 112.7° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C1 | C2 | H6 | 108.7° | 109.5° |
| C2 | C3 | C14 | 107.2° | 109.5° |
| C2 | C3 | N1 | 111.1° | 109.5° |
| C2 | C3 | H1 | 107.9° | 109.4° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C3 | C2 | H6 | 108.7° | 109.4° |
| S1 | C14 | C3 | 128.8° | 124.9° |
| C14 | C3 | N1 | 113.4° | 109.5° |
| C14 | C3 | H1 | 108.4° | 109.5° |
| C3 | N1 | C4 | 127.1° | 120.0° |
| N1 | C3 | H1 | 108.7° | 109.5° |
| C3 | N1 | H7 | 104.9° | 120.0° |
| N1 | C4 | C7 | 123.1° | 120.8° |
| N1 | C4 | N2 | 115.5° | 120.8° |
| C4 | N1 | H7 | 104.9° | 120.0° |
| C10 | C9 | C8 | 119.7° | 119.9° |
| C9 | C10 | C11 | 122.8° | 120.2° |
| C10 | C9 | H9 | 120.2° | 120.1° |
| C9 | C10 | H10 | 118.6° | 119.9° |
| C9 | C8 | C7 | 139.4° | 133.7° |
| C9 | C8 | C13 | 114.1° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.1° |
| C10 | C11 | F1 | 121.0° | 119.7° |
| C10 | C11 | C12 | 120.5° | 120.5° |
| C11 | C10 | H10 | 118.6° | 119.9° |
| C7 | C4 | N2 | 121.4° | 118.5° |
| C4 | C7 | C8 | 144.5° | 134.6° |
| C4 | C7 | C6 | 111.0° | 118.8° |
| C4 | N2 | C5 | 118.5° | 120.9° |
| C7 | C8 | C13 | 106.5° | 106.3° |
| C8 | C7 | C6 | 104.5° | 106.6° |
| C8 | C13 | C12 | 128.5° | 119.4° |
| C8 | C13 | N4 | 111.1° | 108.3° |
| C7 | C6 | N4 | 111.0° | 108.4° |
| C7 | C6 | N3 | 129.6° | 118.5° |
| N2 | C5 | N3 | 127.4° | 122.6° |
| N2 | C5 | H8 | 116.3° | 118.7° |
| F1 | C11 | C12 | 118.5° | 119.7° |
| C11 | C12 | C13 | 114.3° | 120.0° |
| C11 | C12 | H11 | 122.8° | 120.0° |
| C12 | C13 | N4 | 120.4° | 132.3° |
| C13 | C12 | H11 | 122.8° | 120.0° |
| C13 | N4 | C6 | 106.8° | 110.4° |
| C13 | N4 | H12 | 126.6° | 124.8° |
| C5 | N3 | C6 | 112.1° | 120.8° |
| N3 | C5 | H8 | 116.3° | 118.7° |
| N4 | C6 | N3 | 119.5° | 133.1° |
| C6 | N4 | H12 | 126.6° | 124.8° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N5 | H13 | 180.0° | 180.0° |
| C15 | C16 | S1 | H14 | 180.0° | 179.9° |
| C16 | C15 | N5 | C14 | 0.4° | 0.1° |
| C15 | C16 | S1 | C14 | 0.0° | 0.2° |
| N5 | C15 | C16 | S1 | 0.2° | 0.1° |
| C15 | N5 | C14 | S1 | 0.4° | 0.2° |
| C15 | N5 | C14 | C3 | 179.9° | 180.0° |
| N5 | C15 | C16 | H14 | 179.8° | 180.0° |
| C16 | S1 | C14 | N5 | 0.2° | 0.2° |
| C16 | S1 | C14 | C3 | 179.7° | 180.0° |
| S1 | C16 | C15 | H13 | 179.8° | 180.0° |
| N5 | C14 | C3 | C2 | 61.2° | 104.9° |
| N5 | C14 | S1 | C3 | 179.5° | 179.8° |
| N5 | C14 | C3 | N1 | 175.8° | 135.0° |
| N5 | C14 | C3 | H1 | 55.0° | 15.0° |
| C14 | N5 | C15 | H13 | 179.6° | 179.9° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | C14 | 170.5° | 175.0° |
| C1 | C2 | C3 | N1 | 65.0° | 65.0° |
| C1 | C2 | C3 | H1 | 54.0° | 55.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 118.5° | 120.0° |
| C2 | C3 | C14 | S1 | 119.3° | 75.3° |
| C2 | C3 | C14 | N1 | 123.0° | 120.1° |
| C2 | C3 | C14 | H1 | 116.2° | 120.0° |
| C2 | C3 | N1 | H1 | 118.5° | 120.0° |
| C2 | C3 | N1 | C4 | 131.7° | 85.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | H5 | H6 | 118.5° | 120.0° |
| C2 | C3 | N1 | H7 | 9.4° | 95.0° |
| S1 | C14 | C3 | N1 | 3.7° | 44.7° |
| S1 | C14 | C3 | H1 | 124.5° | 164.7° |
| C14 | S1 | C16 | H14 | 180.0° | 179.9° |
| C14 | C3 | N1 | H1 | 120.6° | 120.0° |
| C14 | C3 | N1 | C4 | 107.5° | 155.0° |
| C14 | C3 | C2 | H5 | 69.0° | 55.0° |
| C14 | C3 | C2 | H6 | 50.1° | 65.0° |
| C14 | C3 | N1 | H7 | 130.2° | 25.1° |
| C3 | N1 | C4 | H7 | 122.3° | 179.9° |
| C3 | N1 | C4 | C7 | 154.0° | 180.0° |
| C3 | N1 | C4 | N2 | 26.2° | 0.0° |
| N1 | C3 | C2 | H5 | 55.5° | 175.0° |
| N1 | C3 | C2 | H6 | 174.5° | 55.0° |
| N1 | C4 | C7 | N2 | 179.7° | 180.0° |
| N1 | C4 | C7 | C8 | 0.1° | 0.0° |
| N1 | C4 | C7 | C6 | 179.8° | 180.0° |
| N1 | C4 | N2 | C5 | 179.9° | 180.0° |
| C4 | N1 | C3 | H1 | 13.1° | 35.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C9 | C10 | C11 | F1 | 179.8° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C7 | C4 | 0.2° | 0.0° |
| C9 | C8 | C7 | C13 | 179.9° | 179.9° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.0° |
| C9 | C8 | C13 | N4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 179.9° |
| C10 | C11 | F1 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 179.8° | 180.0° |
| C4 | C7 | C8 | C6 | 179.9° | 180.0° |
| C4 | C7 | C8 | C13 | 179.9° | 180.0° |
| C7 | C4 | N2 | C5 | 0.3° | 0.0° |
| C4 | C7 | C6 | N4 | 179.9° | 180.0° |
| C4 | C7 | C6 | N3 | 0.3° | 0.0° |
| C7 | C4 | N1 | H7 | 83.6° | 0.0° |
| N2 | C4 | C7 | C8 | 179.8° | 180.0° |
| N2 | C4 | C7 | C6 | 0.1° | 0.0° |
| C4 | N2 | C5 | N3 | 0.2° | 0.0° |
| C4 | N2 | C5 | H8 | 179.8° | 180.0° |
| N2 | C4 | N1 | H7 | 96.1° | 179.9° |
| C7 | C8 | C13 | C12 | 179.6° | 180.0° |
| C7 | C8 | C13 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 0.1° | 0.1° |
| C13 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C8 | C13 | C12 | N4 | 179.4° | 180.0° |
| C8 | C13 | N4 | C6 | 0.2° | 0.0° |
| C13 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H11 | 179.5° | 180.0° |
| C8 | C13 | N4 | H12 | 179.8° | 180.0° |
| C7 | C6 | N4 | C13 | 0.2° | 0.0° |
| C7 | C6 | N3 | C5 | 0.4° | 0.0° |
| C7 | C6 | N4 | N3 | 179.7° | 180.0° |
| C7 | C6 | N4 | H12 | 179.8° | 179.9° |
| N2 | C5 | N3 | H8 | 180.0° | 179.9° |
| N2 | C5 | N3 | C6 | 0.1° | 0.0° |
| F1 | C11 | C12 | C13 | 179.9° | 179.9° |
| F1 | C11 | C12 | H11 | 0.1° | 0.0° |
| F1 | C11 | C10 | H10 | 0.2° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C12 | C13 | N4 | C6 | 179.7° | 180.0° |
| C12 | C13 | N4 | H12 | 0.3° | 0.0° |
| C13 | N4 | C6 | H12 | 180.0° | 179.9° |
| C13 | N4 | C6 | N3 | 179.9° | 180.0° |
| N4 | C13 | C12 | H11 | 0.2° | 0.0° |
| C5 | N3 | C6 | N4 | 180.0° | 180.0° |
| C6 | N3 | C5 | H8 | 179.9° | 180.0° |
| N3 | C6 | N4 | H12 | 0.1° | 0.0° |
| H1 | C3 | C2 | H5 | 174.5° | 65.0° |
| H1 | C3 | C2 | H6 | 66.5° | 175.0° |
| H1 | C3 | N1 | H7 | 109.2° | 145.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H3 | C1 | H4 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H5 | 59.5° | 60.0° |
| H3 | C1 | C2 | H6 | 59.5° | 180.0° |
| H4 | C1 | C2 | H5 | 60.5° | 60.0° |
| H4 | C1 | C2 | H6 | 179.5° | 60.0° |
| H2 | C1 | C2 | H5 | 179.5° | 179.9° |
| H2 | C1 | C2 | H6 | 60.5° | 59.9° |
| H13 | C15 | C16 | H14 | 0.2° | 0.1° |
