A1BGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O2 | C16 | sing | 1.43Å | 1.42Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | N4 | sing | 1.47Å | 1.50Å | |
| N4 | C12 | sing | 1.35Å | 1.34Å | |
| CL1 | C9 | sing | 1.74Å | 1.74Å | |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.48Å | 1.51Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.39Å | |
| N3 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C18 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N2 | C4 | doub | 1.29Å | 1.30Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| O2 | H25 | sing | 0.97Å | 0.95Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C16 | 107.6° | 109.5° |
| C14 | C13 | C15 | 110.0° | 109.5° |
| C14 | C13 | N4 | 108.7° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.4° |
| O2 | C16 | C13 | 112.9° | 109.5° |
| O2 | C16 | H23 | 108.6° | 109.5° |
| O2 | C16 | H24 | 108.6° | 109.5° |
| C16 | O2 | H25 | 109.5° | 114.0° |
| C16 | C13 | C15 | 109.2° | 109.5° |
| C16 | C13 | N4 | 111.5° | 109.4° |
| C13 | C16 | H23 | 108.6° | 109.5° |
| C13 | C16 | H24 | 108.6° | 109.5° |
| C15 | C13 | N4 | 109.9° | 109.5° |
| C13 | C15 | H7 | 109.5° | 109.4° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C13 | N4 | C12 | 126.7° | 120.0° |
| C13 | N4 | H19 | 116.7° | 120.1° |
| N4 | C12 | O1 | 122.1° | 120.0° |
| N4 | C12 | C11 | 118.1° | 120.0° |
| C12 | N4 | H19 | 116.7° | 120.0° |
| CL1 | C9 | C10 | 119.9° | 119.9° |
| CL1 | C9 | C8 | 118.4° | 119.9° |
| O1 | C12 | C11 | 119.8° | 120.0° |
| C12 | C11 | C10 | 123.0° | 120.1° |
| C12 | C11 | C17 | 118.2° | 120.1° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | C17 | 118.8° | 119.8° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| C10 | C9 | C8 | 121.7° | 120.2° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C11 | C17 | C7 | 120.6° | 119.8° |
| C11 | C17 | H10 | 119.7° | 120.1° |
| C9 | C8 | C7 | 119.0° | 120.2° |
| C9 | C8 | H5 | 120.5° | 119.9° |
| C17 | C7 | C8 | 119.8° | 120.0° |
| C17 | C7 | N3 | 120.9° | 120.0° |
| C7 | C17 | H10 | 119.7° | 120.1° |
| C8 | C7 | N3 | 119.3° | 120.0° |
| C7 | C8 | H5 | 120.5° | 119.9° |
| C7 | N3 | C6 | 122.8° | 120.0° |
| C7 | N3 | H2 | 106.0° | 120.0° |
| N3 | C6 | C5 | 113.0° | 109.4° |
| C6 | N3 | H2 | 106.1° | 120.0° |
| N3 | C6 | H3 | 108.5° | 109.5° |
| N3 | C6 | H4 | 108.6° | 109.5° |
| C6 | C5 | C18 | 127.1° | 122.8° |
| C6 | C5 | N2 | 118.8° | 122.7° |
| C5 | C6 | H3 | 108.6° | 109.4° |
| C5 | C6 | H4 | 108.6° | 109.5° |
| C18 | C5 | N2 | 114.1° | 114.5° |
| C5 | C18 | S1 | 110.5° | 107.9° |
| C5 | C18 | H26 | 124.7° | 126.0° |
| C5 | N2 | C4 | 111.6° | 117.1° |
| C18 | S1 | C4 | 89.3° | 90.3° |
| S1 | C18 | H26 | 124.8° | 126.0° |
| N2 | C4 | S1 | 113.7° | 110.2° |
| N2 | C4 | C3 | 124.2° | 124.9° |
| S1 | C4 | C3 | 122.0° | 124.9° |
| C4 | C3 | N1 | 112.5° | 109.5° |
| C4 | C3 | H17 | 108.7° | 109.4° |
| C4 | C3 | H18 | 108.7° | 109.5° |
| C2 | N1 | C3 | 111.0° | 111.0° |
| C2 | N1 | C1 | 111.1° | 111.0° |
| N1 | C2 | H14 | 109.5° | 109.4° |
| N1 | C2 | H15 | 109.5° | 109.4° |
| N1 | C2 | H16 | 109.5° | 109.5° |
| C3 | N1 | C1 | 110.9° | 111.0° |
| N1 | C3 | H17 | 108.7° | 109.5° |
| N1 | C3 | H18 | 108.7° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.4° |
| N1 | C1 | H13 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.4° | 109.5° |
| H14 | C2 | H16 | 109.4° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H22 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.4° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C16 | O2 | 60.0° | 60.0° |
| C14 | C13 | C16 | C15 | 119.3° | 120.0° |
| C14 | C13 | C16 | N4 | 119.1° | 120.0° |
| C14 | C13 | C15 | N4 | 119.6° | 120.0° |
| C14 | C13 | N4 | C12 | 170.6° | 60.0° |
| C14 | C13 | C15 | H7 | 180.0° | 60.0° |
| C14 | C13 | C15 | H8 | 60.0° | 60.0° |
| C14 | C13 | C15 | H9 | 60.0° | 180.0° |
| C14 | C13 | N4 | H19 | 9.4° | 120.1° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H22 | 120.0° | 119.9° |
| C13 | C14 | H21 | H22 | 120.0° | 120.0° |
| C14 | C13 | C16 | H23 | 60.5° | 180.0° |
| C14 | C13 | C16 | H24 | 179.5° | 60.0° |
| O2 | C16 | C13 | H23 | 120.5° | 120.0° |
| O2 | C16 | C13 | H24 | 120.5° | 120.0° |
| O2 | C16 | C13 | C15 | 179.3° | 60.0° |
| O2 | C16 | C13 | N4 | 59.1° | 180.0° |
| O2 | C16 | H23 | H24 | 118.4° | 120.0° |
| C16 | C13 | C15 | N4 | 122.6° | 120.0° |
| C16 | C13 | N4 | C12 | 52.2° | 180.0° |
| C16 | C13 | C15 | H7 | 62.2° | 60.0° |
| C16 | C13 | C15 | H8 | 177.8° | 180.0° |
| C16 | C13 | C15 | H9 | 57.8° | 59.9° |
| C16 | C13 | N4 | H19 | 127.8° | 0.1° |
| C16 | C13 | C14 | H20 | 180.0° | 59.9° |
| C16 | C13 | C14 | H21 | 60.0° | 180.0° |
| C16 | C13 | C14 | H22 | 60.0° | 60.0° |
| C13 | C16 | H23 | H24 | 118.4° | 120.0° |
| C13 | C16 | O2 | H25 | 180.0° | 180.0° |
| C15 | C13 | N4 | C12 | 69.0° | 60.0° |
| C13 | C15 | H7 | H8 | 120.0° | 120.0° |
| C13 | C15 | H7 | H9 | 120.0° | 120.0° |
| C13 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C13 | N4 | H19 | 111.0° | 119.9° |
| C15 | C13 | C14 | H20 | 61.2° | 180.0° |
| C15 | C13 | C14 | H21 | 178.8° | 60.0° |
| C15 | C13 | C14 | H22 | 58.9° | 60.0° |
| C15 | C13 | C16 | H23 | 58.8° | 60.0° |
| C15 | C13 | C16 | H24 | 60.2° | 180.0° |
| C13 | N4 | C12 | H19 | 180.0° | 179.9° |
| C13 | N4 | C12 | O1 | 4.6° | 0.0° |
| C13 | N4 | C12 | C11 | 176.3° | 180.0° |
| N4 | C13 | C15 | H7 | 60.4° | 180.0° |
| N4 | C13 | C15 | H8 | 59.7° | 60.0° |
| N4 | C13 | C15 | H9 | 179.6° | 60.0° |
| N4 | C13 | C14 | H20 | 59.2° | 60.0° |
| N4 | C13 | C14 | H21 | 60.9° | 60.0° |
| N4 | C13 | C14 | H22 | 179.2° | 180.0° |
| N4 | C13 | C16 | H23 | 179.6° | 60.0° |
| N4 | C13 | C16 | H24 | 61.4° | 60.0° |
| N4 | C12 | O1 | C11 | 179.1° | 179.9° |
| N4 | C12 | C11 | C10 | 0.1° | 0.0° |
| N4 | C12 | C11 | C17 | 178.9° | 179.7° |
| CL1 | C9 | C10 | C11 | 179.3° | 180.0° |
| CL1 | C9 | C10 | C8 | 179.7° | 179.8° |
| CL1 | C9 | C8 | C7 | 179.4° | 179.7° |
| CL1 | C9 | C8 | H5 | 0.6° | 0.2° |
| CL1 | C9 | C10 | H6 | 0.7° | 0.3° |
| O1 | C12 | C11 | C10 | 179.1° | 180.0° |
| O1 | C12 | C11 | C17 | 0.2° | 0.2° |
| O1 | C12 | N4 | H19 | 175.4° | 179.9° |
| C12 | C11 | C10 | C17 | 178.8° | 179.8° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | C17 | C7 | 179.5° | 179.8° |
| C12 | C11 | C10 | H6 | 0.4° | 0.2° |
| C12 | C11 | C17 | H10 | 0.5° | 0.3° |
| C11 | C12 | N4 | H19 | 3.7° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 1.0° | 0.2° |
| C10 | C11 | C17 | C7 | 0.6° | 0.0° |
| C10 | C11 | C17 | H10 | 179.4° | 180.0° |
| C9 | C10 | C11 | C17 | 0.8° | 0.2° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C10 | C9 | C8 | H5 | 179.0° | 180.0° |
| C11 | C17 | C7 | H10 | 180.0° | 180.0° |
| C11 | C17 | C7 | C8 | 0.6° | 0.3° |
| C11 | C17 | C7 | N3 | 179.3° | 180.0° |
| C17 | C11 | C10 | H6 | 179.1° | 180.0° |
| C9 | C8 | C7 | C17 | 0.7° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | N3 | 179.2° | 180.0° |
| C8 | C9 | C10 | H6 | 179.0° | 180.0° |
| C17 | C7 | C8 | N3 | 179.9° | 179.7° |
| C17 | C7 | N3 | C6 | 93.9° | 179.7° |
| C17 | C7 | N3 | H2 | 27.9° | 0.3° |
| C17 | C7 | C8 | H5 | 179.2° | 179.7° |
| C8 | C7 | N3 | C6 | 86.2° | 0.0° |
| C8 | C7 | N3 | H2 | 152.0° | 180.0° |
| C8 | C7 | C17 | H10 | 179.4° | 179.7° |
| C7 | N3 | C6 | H2 | 121.8° | 180.0° |
| C7 | N3 | C6 | C5 | 174.9° | 180.0° |
| C7 | N3 | C6 | H3 | 64.6° | 60.0° |
| C7 | N3 | C6 | H4 | 54.4° | 60.0° |
| N3 | C7 | C8 | H5 | 0.8° | 0.0° |
| N3 | C7 | C17 | H10 | 0.7° | 0.0° |
| N3 | C6 | C5 | H3 | 120.5° | 119.9° |
| N3 | C6 | C5 | H4 | 120.5° | 120.0° |
| N3 | C6 | C5 | C18 | 26.7° | 95.0° |
| N3 | C6 | C5 | N2 | 155.0° | 85.0° |
| N3 | C6 | H3 | H4 | 118.4° | 120.0° |
| C6 | C5 | C18 | N2 | 178.4° | 180.0° |
| C6 | C5 | C18 | S1 | 174.3° | 180.0° |
| C6 | C5 | N2 | C4 | 178.9° | 179.8° |
| C5 | C6 | N3 | H2 | 53.1° | 0.1° |
| C5 | C6 | H3 | H4 | 118.4° | 120.1° |
| C6 | C5 | C18 | H26 | 5.7° | 0.0° |
| C5 | C18 | S1 | H26 | 180.0° | 180.0° |
| C18 | C5 | N2 | C4 | 2.5° | 0.2° |
| C5 | C18 | S1 | C4 | 7.0° | 0.2° |
| C18 | C5 | C6 | H3 | 147.2° | 24.9° |
| C18 | C5 | C6 | H4 | 93.8° | 144.9° |
| N2 | C5 | C18 | S1 | 4.1° | 0.0° |
| C5 | N2 | C4 | S1 | 8.1° | 0.3° |
| C5 | N2 | C4 | C3 | 169.8° | 180.0° |
| N2 | C5 | C6 | H3 | 34.5° | 155.1° |
| N2 | C5 | C6 | H4 | 84.5° | 35.1° |
| N2 | C5 | C18 | H26 | 175.9° | 180.0° |
| C18 | S1 | C4 | N2 | 8.9° | 0.2° |
| C18 | S1 | C4 | C3 | 169.1° | 180.0° |
| N2 | C4 | S1 | C3 | 178.0° | 179.8° |
| N2 | C4 | C3 | N1 | 25.0° | 90.0° |
| N2 | C4 | C3 | H17 | 145.4° | 30.0° |
| N2 | C4 | C3 | H18 | 95.5° | 150.0° |
| S1 | C4 | C3 | N1 | 157.3° | 90.3° |
| S1 | C4 | C3 | H17 | 36.8° | 149.7° |
| S1 | C4 | C3 | H18 | 82.3° | 29.7° |
| C4 | S1 | C18 | H26 | 173.0° | 179.9° |
| C4 | C3 | N1 | C2 | 65.3° | 66.1° |
| C4 | C3 | N1 | H17 | 120.4° | 120.0° |
| C4 | C3 | N1 | H18 | 120.5° | 120.0° |
| C4 | C3 | N1 | C1 | 170.6° | 170.1° |
| C4 | C3 | H17 | H18 | 118.6° | 120.0° |
| C2 | N1 | C3 | C1 | 124.0° | 123.9° |
| C2 | N1 | C1 | H11 | 180.0° | 63.9° |
| C2 | N1 | C1 | H12 | 60.0° | 56.1° |
| C2 | N1 | C1 | H13 | 60.0° | 176.1° |
| N1 | C2 | H14 | H15 | 120.0° | 119.9° |
| N1 | C2 | H14 | H16 | 120.0° | 120.0° |
| N1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C2 | N1 | C3 | H17 | 55.1° | 53.9° |
| C2 | N1 | C3 | H18 | 174.2° | 173.9° |
| C3 | N1 | C1 | H11 | 56.0° | 60.0° |
| C3 | N1 | C1 | H12 | 176.0° | 180.0° |
| C3 | N1 | C1 | H13 | 64.0° | 60.1° |
| C3 | N1 | C2 | H14 | 180.0° | 60.0° |
| C3 | N1 | C2 | H15 | 60.0° | 180.0° |
| C3 | N1 | C2 | H16 | 60.0° | 60.0° |
| N1 | C3 | H17 | H18 | 118.6° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 119.9° |
| C1 | N1 | C2 | H14 | 56.1° | 176.1° |
| C1 | N1 | C2 | H15 | 176.1° | 56.1° |
| C1 | N1 | C2 | H16 | 63.9° | 63.9° |
| C1 | N1 | C3 | H17 | 68.9° | 70.0° |
| C1 | N1 | C3 | H18 | 50.2° | 50.1° |
| H2 | N3 | C6 | H3 | 173.6° | 120.0° |
| H2 | N3 | C6 | H4 | 67.5° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.1° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
| H23 | C16 | O2 | H25 | 59.5° | 60.0° |
| H24 | C16 | O2 | H25 | 59.5° | 60.0° |
