A1BJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C14 | C7 | sing | 1.54Å | 1.55Å | |
| C16 | C7 | sing | 1.54Å | 1.56Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| N3 | S1 | sing | 1.66Å | 1.61Å | |
| C6 | O4 | doub | 1.21Å | 1.23Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.72Å | |
| S1 | O3 | doub | 1.42Å | 1.48Å | |
| S1 | C5 | sing | 1.76Å | 1.77Å | |
| C12 | CL2 | sing | 1.74Å | 1.73Å | |
| S2 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S2 | C3 | sing | 1.71Å | 1.75Å | Aromatic |
| C5 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.39Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 88.1° | 87.1° |
| C15 | C14 | C7 | 89.5° | 87.1° |
| C15 | C14 | H9 | 114.2° | 113.6° |
| C15 | C14 | H10 | 114.2° | 113.7° |
| C14 | C15 | H12 | 114.5° | 113.6° |
| C14 | C15 | H11 | 114.5° | 113.7° |
| C15 | C16 | C7 | 89.5° | 87.1° |
| C16 | C15 | H12 | 114.5° | 113.6° |
| C16 | C15 | H11 | 114.5° | 113.6° |
| C15 | C16 | H14 | 114.2° | 113.7° |
| C15 | C16 | H13 | 114.2° | 113.6° |
| C14 | C7 | C16 | 86.4° | 87.1° |
| C14 | C7 | C8 | 115.8° | 113.6° |
| C14 | C7 | C6 | 116.4° | 113.6° |
| C7 | C14 | H9 | 114.2° | 113.6° |
| C7 | C14 | H10 | 114.2° | 113.6° |
| C16 | C7 | C8 | 119.9° | 113.6° |
| C16 | C7 | C6 | 108.4° | 113.6° |
| C7 | C16 | H14 | 114.2° | 113.6° |
| C7 | C16 | H13 | 114.2° | 113.6° |
| C8 | C7 | C6 | 108.7° | 112.9° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C7 | C8 | C13 | 118.7° | 120.0° |
| C7 | C6 | N3 | 115.0° | 120.0° |
| C7 | C6 | O4 | 118.7° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | C13 | 119.9° | 120.0° |
| C8 | C9 | H6 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C10 | C9 | H6 | 119.8° | 120.0° |
| C9 | C10 | H7 | 120.2° | 120.0° |
| C8 | C13 | C12 | 119.8° | 120.0° |
| C8 | C13 | H8 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C10 | C11 | CL1 | 119.0° | 120.1° |
| C11 | C10 | H7 | 120.2° | 120.0° |
| C6 | N3 | S1 | 118.8° | 120.0° |
| N3 | C6 | O4 | 126.3° | 120.0° |
| C6 | N3 | H15 | 120.6° | 120.0° |
| N3 | S1 | O2 | 107.6° | 106.4° |
| N3 | S1 | O3 | 113.2° | 106.4° |
| N3 | S1 | C5 | 107.7° | 107.2° |
| S1 | N3 | H15 | 120.6° | 120.0° |
| O2 | S1 | O3 | 116.6° | 123.2° |
| O2 | S1 | C5 | 105.5° | 106.4° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C13 | C12 | CL2 | 119.1° | 120.0° |
| C12 | C13 | H8 | 120.1° | 120.0° |
| C12 | C11 | CL1 | 120.9° | 120.0° |
| C11 | C12 | CL2 | 120.6° | 120.0° |
| O3 | S1 | C5 | 105.6° | 106.4° |
| S1 | C5 | S2 | 120.2° | 126.0° |
| S1 | C5 | C4 | 127.4° | 125.9° |
| C5 | S2 | C3 | 87.7° | 90.4° |
| S2 | C5 | C4 | 112.4° | 108.1° |
| S2 | C3 | N2 | 115.3° | 110.1° |
| S2 | C3 | N1 | 123.5° | 124.9° |
| C5 | C4 | N2 | 113.5° | 114.6° |
| C5 | C4 | H5 | 123.2° | 122.8° |
| O1 | C2 | N1 | 123.0° | 120.0° |
| O1 | C2 | C1 | 121.9° | 120.0° |
| C4 | N2 | C3 | 111.1° | 116.9° |
| N2 | C4 | H5 | 123.3° | 122.7° |
| N2 | C3 | N1 | 120.9° | 124.9° |
| C3 | N1 | C2 | 123.0° | 120.0° |
| C3 | N1 | H4 | 118.5° | 120.0° |
| N1 | C2 | C1 | 115.0° | 120.0° |
| C2 | N1 | H4 | 118.5° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 112.8° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H12 | C15 | H11 | 109.5° | 112.9° |
| H14 | C16 | H13 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H12 | 116.2° | 114.6° |
| C14 | C15 | C16 | H11 | 116.2° | 114.6° |
| C15 | C14 | C7 | H9 | 116.5° | 114.5° |
| C15 | C14 | C7 | H10 | 116.4° | 114.7° |
| C14 | C15 | C16 | C7 | 19.1° | 25.4° |
| C15 | C14 | C7 | C8 | 140.5° | 140.0° |
| C15 | C14 | C7 | C6 | 89.9° | 89.1° |
| C15 | C14 | H9 | H10 | 129.5° | 131.3° |
| C14 | C15 | H12 | H11 | 130.2° | 131.3° |
| C14 | C15 | C16 | H14 | 97.4° | 89.1° |
| C14 | C15 | C16 | H13 | 135.6° | 140.0° |
| C15 | C16 | C7 | H14 | 116.5° | 114.6° |
| C15 | C16 | C7 | H13 | 116.5° | 114.6° |
| C15 | C16 | C7 | C8 | 136.7° | 140.0° |
| C15 | C16 | C7 | C6 | 97.8° | 89.1° |
| C16 | C15 | C14 | H9 | 135.6° | 140.0° |
| C16 | C15 | C14 | H10 | 97.3° | 89.1° |
| C16 | C15 | H12 | H11 | 130.1° | 131.2° |
| C15 | C16 | H14 | H13 | 129.5° | 131.3° |
| C14 | C7 | C16 | C8 | 117.8° | 114.5° |
| C14 | C7 | C16 | C6 | 116.7° | 114.6° |
| C14 | C7 | C8 | C6 | 133.2° | 131.3° |
| C14 | C7 | C8 | C9 | 86.5° | 54.5° |
| C14 | C7 | C8 | C13 | 91.3° | 125.5° |
| C14 | C7 | C6 | N3 | 8.5° | 175.5° |
| C14 | C7 | C6 | O4 | 170.7° | 4.5° |
| C7 | C14 | H9 | H10 | 129.5° | 131.2° |
| C7 | C14 | C15 | H12 | 135.3° | 140.0° |
| C7 | C14 | C15 | H11 | 97.0° | 89.1° |
| C14 | C7 | C16 | H14 | 97.6° | 89.2° |
| C14 | C7 | C16 | H13 | 135.3° | 140.0° |
| C16 | C7 | C8 | C6 | 125.3° | 131.2° |
| C16 | C7 | C8 | C9 | 15.0° | 152.0° |
| C16 | C7 | C8 | C13 | 167.3° | 28.0° |
| C16 | C7 | C6 | N3 | 103.8° | 87.0° |
| C16 | C7 | C6 | O4 | 75.5° | 93.0° |
| C16 | C7 | C14 | H9 | 135.3° | 140.0° |
| C16 | C7 | C14 | H10 | 97.6° | 89.2° |
| C7 | C16 | C15 | H12 | 135.3° | 140.0° |
| C7 | C16 | C15 | H11 | 97.1° | 89.2° |
| C7 | C16 | H14 | H13 | 129.4° | 131.2° |
| C7 | C8 | C9 | C13 | 177.7° | 180.0° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C7 | C6 | N3 | 124.4° | 44.2° |
| C8 | C7 | C6 | O4 | 56.4° | 135.8° |
| C7 | C8 | C13 | C12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H6 | 0.4° | 0.3° |
| C8 | C7 | C14 | H9 | 103.0° | 105.5° |
| C8 | C7 | C14 | H10 | 24.1° | 25.3° |
| C7 | C8 | C13 | H8 | 0.8° | 0.0° |
| C8 | C7 | C16 | H14 | 20.3° | 25.4° |
| C8 | C7 | C16 | H13 | 106.8° | 105.4° |
| C6 | C7 | C8 | C9 | 140.3° | 76.8° |
| C6 | C7 | C8 | C13 | 41.9° | 103.2° |
| C7 | C6 | N3 | O4 | 179.2° | 179.9° |
| C7 | C6 | N3 | S1 | 177.4° | 174.8° |
| C6 | C7 | C14 | H9 | 26.5° | 25.4° |
| C6 | C7 | C14 | H10 | 153.6° | 156.2° |
| C6 | C7 | C16 | H14 | 145.7° | 156.3° |
| C6 | C7 | C16 | H13 | 18.7° | 25.4° |
| C7 | C6 | N3 | H15 | 2.6° | 5.2° |
| C8 | C9 | C10 | H6 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C9 | C8 | C13 | C12 | 1.5° | 0.0° |
| C8 | C9 | C10 | H7 | 178.7° | 180.0° |
| C9 | C8 | C13 | H8 | 178.6° | 180.0° |
| C10 | C9 | C8 | C13 | 1.9° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | CL1 | 179.7° | 180.0° |
| C8 | C13 | C12 | H8 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C8 | C13 | C12 | CL2 | 179.2° | 180.0° |
| C13 | C8 | C9 | H6 | 178.1° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | CL2 | 178.6° | 180.0° |
| C11 | C10 | C9 | H6 | 178.7° | 179.7° |
| C6 | N3 | S1 | H15 | 180.0° | 180.0° |
| C6 | N3 | S1 | O2 | 173.3° | 48.5° |
| C6 | N3 | S1 | O3 | 43.0° | 178.5° |
| C6 | N3 | S1 | C5 | 73.4° | 65.0° |
| S1 | N3 | C6 | O4 | 1.8° | 5.3° |
| N3 | S1 | O2 | O3 | 128.4° | 122.9° |
| N3 | S1 | O2 | C5 | 114.8° | 114.1° |
| N3 | S1 | O3 | C5 | 117.6° | 114.1° |
| N3 | S1 | C5 | S2 | 32.2° | 89.9° |
| N3 | S1 | C5 | C4 | 148.8° | 90.0° |
| O4 | C6 | N3 | H15 | 178.2° | 174.7° |
| O2 | S1 | O3 | C5 | 116.8° | 123.0° |
| O2 | S1 | C5 | S2 | 82.5° | 23.6° |
| O2 | S1 | C5 | C4 | 96.5° | 156.5° |
| O2 | S1 | N3 | H15 | 6.7° | 131.4° |
| C13 | C12 | C11 | CL2 | 178.7° | 179.9° |
| C13 | C12 | C11 | CL1 | 179.8° | 180.0° |
| C12 | C11 | C10 | H7 | 179.6° | 180.0° |
| C11 | C12 | C13 | H8 | 179.5° | 180.0° |
| CL1 | C11 | C12 | CL2 | 1.5° | 0.1° |
| CL1 | C11 | C10 | H7 | 0.3° | 0.0° |
| O3 | S1 | C5 | S2 | 153.5° | 156.5° |
| O3 | S1 | C5 | C4 | 27.6° | 23.5° |
| O3 | S1 | N3 | H15 | 137.0° | 1.5° |
| S1 | C5 | S2 | C4 | 179.1° | 180.0° |
| S1 | C5 | S2 | C3 | 179.2° | 180.0° |
| S1 | C5 | C4 | N2 | 179.8° | 180.0° |
| S1 | C5 | C4 | H5 | 0.2° | 0.0° |
| C5 | S1 | N3 | H15 | 106.6° | 115.0° |
| CL2 | C12 | C13 | H8 | 0.9° | 0.1° |
| S2 | C5 | C4 | N2 | 1.2° | 0.0° |
| C5 | S2 | C3 | N2 | 1.0° | 0.0° |
| C5 | S2 | C3 | N1 | 174.6° | 180.0° |
| S2 | C5 | C4 | H5 | 178.9° | 180.0° |
| C3 | S2 | C5 | C4 | 0.1° | 0.0° |
| S2 | C3 | N2 | C4 | 1.8° | 0.0° |
| S2 | C3 | N2 | N1 | 173.8° | 179.9° |
| S2 | C3 | N1 | C2 | 4.5° | 180.0° |
| S2 | C3 | N1 | H4 | 175.4° | 0.0° |
| C5 | C4 | N2 | H5 | 180.0° | 180.0° |
| C5 | C4 | N2 | C3 | 1.9° | 0.0° |
| O1 | C2 | N1 | C3 | 7.5° | 0.0° |
| O1 | C2 | N1 | C1 | 178.4° | 179.9° |
| O1 | C2 | C1 | H2 | 0.0° | 90.0° |
| O1 | C2 | C1 | H3 | 120.0° | 30.1° |
| O1 | C2 | C1 | H1 | 120.0° | 150.1° |
| O1 | C2 | N1 | H4 | 172.6° | 180.0° |
| C4 | N2 | C3 | N1 | 175.6° | 180.0° |
| N2 | C3 | N1 | C2 | 177.8° | 0.1° |
| C3 | N2 | C4 | H5 | 178.1° | 180.0° |
| N2 | C3 | N1 | H4 | 2.1° | 179.9° |
| C3 | N1 | C2 | H4 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 174.2° | 180.0° |
| N1 | C2 | C1 | H2 | 178.4° | 90.0° |
| N1 | C2 | C1 | H3 | 61.6° | 150.0° |
| N1 | C2 | C1 | H1 | 58.4° | 30.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 5.8° | 0.0° |
| H6 | C9 | C10 | H7 | 1.4° | 0.3° |
| H9 | C14 | C15 | H12 | 108.2° | 105.5° |
| H9 | C14 | C15 | H11 | 19.4° | 25.5° |
| H10 | C14 | C15 | H12 | 18.8° | 25.4° |
| H10 | C14 | C15 | H11 | 146.5° | 156.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H12 | C15 | C16 | H14 | 18.8° | 25.4° |
| H12 | C15 | C16 | H13 | 108.3° | 105.4° |
| H11 | C15 | C16 | H14 | 146.5° | 156.3° |
| H11 | C15 | C16 | H13 | 19.4° | 25.4° |
