A1BMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C15 | sing | 1.74Å | 1.68Å | |
| C15 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.33Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | N9 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| N7 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| N9 | C18 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C2 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.36Å | 1.28Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.54Å | 1.64Å | |
| C18 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | N1 | sing | 1.40Å | 1.35Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C8 | N4 | sing | 1.40Å | 1.42Å | |
| N4 | N6 | sing | 1.29Å | 1.38Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.38Å | Aromatic |
| N6 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
| N5 | C9 | doub | 1.31Å | 1.30Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C18 | HC18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C15 | C16 | 123.5° | 125.5° |
| CL2 | C15 | N8 | 120.7° | 125.5° |
| C16 | C15 | N8 | 115.8° | 108.9° |
| C15 | C16 | C17 | 102.8° | 107.6° |
| C15 | C16 | HC16 | 128.6° | 126.1° |
| C15 | N8 | N7 | 97.9° | 108.8° |
| C16 | C17 | N7 | 106.8° | 106.9° |
| C16 | C17 | N9 | 131.9° | 132.7° |
| C17 | C16 | HC16 | 128.6° | 126.2° |
| N8 | N7 | C17 | 116.7° | 107.7° |
| N8 | N7 | C14 | 125.9° | 132.5° |
| N7 | C17 | N9 | 121.3° | 120.4° |
| C17 | N7 | C14 | 117.3° | 119.8° |
| C17 | N9 | C18 | 117.3° | 121.1° |
| C3 | C2 | C14 | 116.0° | 110.4° |
| C3 | C2 | C1 | 112.0° | 110.4° |
| C3 | C2 | C4 | 108.6° | 110.4° |
| C2 | C3 | H33 | 109.5° | 109.4° |
| C2 | C3 | H32 | 109.4° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| N7 | C14 | C2 | 122.0° | 131.2° |
| N7 | C14 | C13 | 123.0° | 119.7° |
| N9 | C18 | C13 | 121.2° | 120.5° |
| N9 | C18 | HC18 | 119.4° | 119.7° |
| C2 | C14 | C13 | 114.9° | 109.1° |
| C14 | C2 | C1 | 111.4° | 110.6° |
| C14 | C2 | C4 | 98.1° | 104.5° |
| C14 | C13 | C18 | 119.6° | 118.5° |
| C14 | C13 | N1 | 111.9° | 112.1° |
| C1 | C2 | C4 | 109.7° | 110.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C4 | N1 | 102.4° | 104.7° |
| C2 | C4 | H41 | 111.2° | 110.4° |
| C2 | C4 | H42 | 111.2° | 110.5° |
| C18 | C13 | N1 | 128.5° | 129.4° |
| C13 | C18 | HC18 | 119.4° | 119.8° |
| C13 | N1 | C4 | 111.6° | 109.7° |
| C13 | N1 | C5 | 124.2° | 125.1° |
| C4 | N1 | C5 | 123.0° | 125.1° |
| N1 | C4 | H41 | 111.2° | 110.4° |
| N1 | C4 | H42 | 111.2° | 110.4° |
| N1 | C5 | O1 | 124.0° | 120.0° |
| N1 | C5 | N2 | 112.0° | 120.0° |
| O1 | C5 | N2 | 124.0° | 120.0° |
| C5 | N2 | C6 | 125.5° | 120.0° |
| C5 | N2 | HN2 | 117.2° | 120.0° |
| N2 | C6 | C7 | 118.6° | 120.4° |
| N2 | C6 | C12 | 122.6° | 120.4° |
| C6 | N2 | HN2 | 117.3° | 120.0° |
| C7 | C6 | C12 | 118.8° | 119.2° |
| C6 | C7 | N3 | 123.7° | 120.8° |
| C6 | C7 | HC7 | 118.1° | 119.7° |
| C6 | C12 | C11 | 118.3° | 118.4° |
| C6 | C12 | HC12 | 120.8° | 120.8° |
| C7 | N3 | C8 | 118.4° | 121.7° |
| N3 | C7 | HC7 | 118.1° | 119.6° |
| C12 | C11 | C8 | 118.5° | 119.1° |
| C12 | C11 | CL1 | 119.9° | 120.5° |
| C11 | C12 | HC12 | 120.9° | 120.8° |
| N3 | C8 | C11 | 122.2° | 120.8° |
| N3 | C8 | N4 | 117.7° | 119.6° |
| C8 | C11 | CL1 | 121.7° | 120.4° |
| C11 | C8 | N4 | 120.1° | 119.6° |
| C8 | N4 | N6 | 121.7° | 124.7° |
| C8 | N4 | N5 | 122.3° | 124.6° |
| N6 | N4 | N5 | 115.8° | 110.7° |
| N4 | N6 | C10 | 100.2° | 108.8° |
| N4 | N5 | C9 | 100.5° | 108.7° |
| N6 | C10 | C9 | 111.7° | 105.9° |
| N6 | C10 | HC10 | 124.1° | 127.1° |
| N5 | C9 | C10 | 111.7° | 105.9° |
| N5 | C9 | HC9 | 124.2° | 127.1° |
| C9 | C10 | HC10 | 124.2° | 127.0° |
| C10 | C9 | HC9 | 124.1° | 127.1° |
| H41 | C4 | H42 | 109.5° | 110.4° |
| H12 | C1 | H11 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.4° |
| H33 | C3 | H31 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C15 | C16 | N8 | 179.2° | 180.0° |
| CL2 | C15 | C16 | C17 | 177.2° | 180.0° |
| CL2 | C15 | N8 | N7 | 177.3° | 180.0° |
| CL2 | C15 | C16 | HC16 | 2.8° | 0.0° |
| C15 | C16 | C17 | HC16 | 180.0° | 180.0° |
| C16 | C15 | N8 | N7 | 2.0° | 0.0° |
| C15 | C16 | C17 | N7 | 1.0° | 0.0° |
| C15 | C16 | C17 | N9 | 178.1° | 179.6° |
| N8 | C15 | C16 | C17 | 2.0° | 0.0° |
| C15 | N8 | N7 | C17 | 1.3° | 0.0° |
| C15 | N8 | N7 | C14 | 175.8° | 180.0° |
| N8 | C15 | C16 | HC16 | 178.0° | 180.0° |
| C16 | C17 | N7 | N8 | 0.1° | 0.0° |
| C16 | C17 | N7 | N9 | 179.3° | 179.6° |
| C16 | C17 | N7 | C14 | 177.2° | 180.0° |
| C16 | C17 | N9 | C18 | 174.2° | 180.0° |
| N8 | N7 | C17 | C14 | 177.3° | 180.0° |
| N8 | N7 | C17 | N9 | 179.4° | 179.6° |
| N8 | N7 | C14 | C2 | 2.3° | 0.0° |
| N8 | N7 | C14 | C13 | 175.1° | 180.0° |
| N7 | C17 | N9 | C18 | 4.8° | 0.5° |
| C17 | N7 | C14 | C2 | 179.4° | 180.0° |
| C17 | N7 | C14 | C13 | 1.9° | 0.0° |
| N7 | C17 | C16 | HC16 | 179.0° | 180.0° |
| N9 | C17 | N7 | C14 | 2.1° | 0.4° |
| C17 | N9 | C18 | C13 | 3.8° | 0.3° |
| N9 | C17 | C16 | HC16 | 1.8° | 0.4° |
| C17 | N9 | C18 | HC18 | 176.2° | 180.0° |
| C3 | C2 | C14 | N7 | 61.5° | 61.2° |
| C3 | C2 | C14 | C1 | 129.8° | 122.5° |
| C3 | C2 | C14 | C4 | 115.3° | 118.7° |
| C3 | C2 | C14 | C13 | 120.8° | 118.8° |
| C3 | C2 | C1 | C4 | 120.7° | 122.4° |
| C3 | C2 | C4 | N1 | 129.9° | 118.9° |
| C3 | C2 | C4 | H41 | 111.2° | 0.1° |
| C3 | C2 | C4 | H42 | 11.1° | 122.3° |
| C3 | C2 | C1 | H12 | 180.0° | 179.1° |
| C3 | C2 | C1 | H11 | 60.0° | 59.1° |
| C3 | C2 | C1 | H13 | 60.0° | 60.9° |
| C2 | C3 | H33 | H32 | 120.0° | 119.9° |
| C2 | C3 | H33 | H31 | 120.0° | 120.1° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| N7 | C14 | C2 | C13 | 177.6° | 180.0° |
| N7 | C14 | C2 | C1 | 68.2° | 61.2° |
| N7 | C14 | C2 | C4 | 176.8° | 179.9° |
| N7 | C14 | C13 | C18 | 3.0° | 0.2° |
| N7 | C14 | C13 | N1 | 176.7° | 179.9° |
| N9 | C18 | C13 | C14 | 0.1° | 0.1° |
| N9 | C18 | C13 | HC18 | 180.0° | 179.8° |
| N9 | C18 | C13 | N1 | 179.7° | 180.0° |
| C14 | C2 | C1 | C4 | 107.5° | 115.1° |
| C2 | C14 | C13 | C18 | 179.4° | 179.8° |
| C2 | C14 | C13 | N1 | 0.9° | 0.1° |
| C14 | C2 | C4 | N1 | 9.0° | 0.2° |
| C14 | C2 | C4 | H41 | 127.9° | 118.6° |
| C14 | C2 | C4 | H42 | 109.9° | 119.0° |
| C14 | C2 | C1 | H12 | 48.2° | 56.6° |
| C14 | C2 | C1 | H11 | 71.8° | 63.4° |
| C14 | C2 | C1 | H13 | 168.2° | 176.6° |
| C14 | C2 | C3 | H33 | 180.0° | 61.8° |
| C14 | C2 | C3 | H32 | 60.0° | 58.1° |
| C14 | C2 | C3 | H31 | 60.0° | 178.1° |
| C13 | C14 | C2 | C1 | 109.4° | 118.8° |
| C13 | C14 | C2 | C4 | 5.5° | 0.1° |
| C14 | C13 | C18 | N1 | 179.7° | 179.9° |
| C14 | C13 | N1 | C4 | 8.0° | 0.3° |
| C14 | C13 | N1 | C5 | 160.0° | 180.0° |
| C14 | C13 | C18 | HC18 | 179.9° | 179.7° |
| C1 | C2 | C4 | N1 | 107.3° | 118.8° |
| C1 | C2 | C4 | H41 | 11.6° | 122.4° |
| C1 | C2 | C4 | H42 | 133.9° | 0.1° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 50.6° | 60.8° |
| C1 | C2 | C3 | H32 | 69.5° | 179.3° |
| C1 | C2 | C3 | H31 | 170.6° | 59.3° |
| C2 | C4 | N1 | C13 | 10.8° | 0.3° |
| C2 | C4 | N1 | H41 | 118.9° | 118.8° |
| C2 | C4 | N1 | H42 | 118.9° | 118.9° |
| C2 | C4 | N1 | C5 | 157.4° | 180.0° |
| C2 | C4 | H41 | H42 | 123.3° | 122.4° |
| C4 | C2 | C1 | H12 | 59.3° | 58.6° |
| C4 | C2 | C1 | H11 | 179.3° | 178.5° |
| C4 | C2 | C1 | H13 | 60.7° | 61.5° |
| C4 | C2 | C3 | H33 | 70.8° | 176.8° |
| C4 | C2 | C3 | H32 | 169.2° | 56.9° |
| C4 | C2 | C3 | H31 | 49.2° | 63.1° |
| C18 | C13 | N1 | C4 | 172.4° | 179.7° |
| C18 | C13 | N1 | C5 | 19.7° | 0.0° |
| C13 | N1 | C4 | C5 | 168.1° | 179.7° |
| C13 | N1 | C5 | O1 | 4.6° | 168.5° |
| C13 | N1 | C5 | N2 | 174.2° | 11.4° |
| C13 | N1 | C4 | H41 | 129.6° | 118.6° |
| C13 | N1 | C4 | H42 | 108.1° | 119.2° |
| N1 | C13 | C18 | HC18 | 0.3° | 0.2° |
| C4 | N1 | C5 | O1 | 162.1° | 11.9° |
| C4 | N1 | C5 | N2 | 19.1° | 168.2° |
| N1 | C4 | H41 | H42 | 123.3° | 122.3° |
| N1 | C5 | O1 | N2 | 178.7° | 179.9° |
| N1 | C5 | N2 | C6 | 175.9° | 179.7° |
| C5 | N1 | C4 | H41 | 38.5° | 61.2° |
| C5 | N1 | C4 | H42 | 83.8° | 61.1° |
| N1 | C5 | N2 | HN2 | 4.1° | 0.3° |
| O1 | C5 | N2 | C6 | 5.3° | 0.4° |
| O1 | C5 | N2 | HN2 | 174.7° | 179.6° |
| C5 | N2 | C6 | HN2 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 161.2° | 34.0° |
| C5 | N2 | C6 | C12 | 19.9° | 146.0° |
| N2 | C6 | C7 | C12 | 178.9° | 180.0° |
| N2 | C6 | C7 | N3 | 179.6° | 180.0° |
| N2 | C6 | C12 | C11 | 177.5° | 180.0° |
| N2 | C6 | C7 | HC7 | 0.4° | 0.0° |
| N2 | C6 | C12 | HC12 | 2.5° | 0.0° |
| C6 | C7 | N3 | HC7 | 180.0° | 180.0° |
| C7 | C6 | C12 | C11 | 1.3° | 0.0° |
| C6 | C7 | N3 | C8 | 4.7° | 0.0° |
| C7 | C6 | N2 | HN2 | 18.8° | 146.0° |
| C7 | C6 | C12 | HC12 | 178.7° | 180.0° |
| C12 | C6 | C7 | N3 | 1.6° | 0.0° |
| C6 | C12 | C11 | HC12 | 180.0° | 180.0° |
| C6 | C12 | C11 | C8 | 0.9° | 0.0° |
| C6 | C12 | C11 | CL1 | 180.0° | 180.0° |
| C12 | C6 | C7 | HC7 | 178.5° | 180.0° |
| C12 | C6 | N2 | HN2 | 160.0° | 34.0° |
| C7 | N3 | C8 | C11 | 5.0° | 0.0° |
| C7 | N3 | C8 | N4 | 174.5° | 180.0° |
| C12 | C11 | C8 | N3 | 2.2° | 0.0° |
| C12 | C11 | C8 | CL1 | 179.0° | 180.0° |
| C12 | C11 | C8 | N4 | 177.2° | 180.0° |
| N3 | C8 | C11 | N4 | 179.4° | 180.0° |
| N3 | C8 | C11 | CL1 | 176.8° | 180.0° |
| N3 | C8 | N4 | N6 | 36.9° | 0.0° |
| N3 | C8 | N4 | N5 | 137.1° | 179.7° |
| C8 | N3 | C7 | HC7 | 175.3° | 180.0° |
| C11 | C8 | N4 | N6 | 143.6° | 180.0° |
| C11 | C8 | N4 | N5 | 42.4° | 0.3° |
| C8 | C11 | C12 | HC12 | 179.1° | 180.0° |
| CL1 | C11 | C8 | N4 | 3.7° | 0.0° |
| CL1 | C11 | C12 | HC12 | 0.0° | 0.0° |
| C8 | N4 | N6 | N5 | 174.4° | 179.7° |
| C8 | N4 | N6 | C10 | 173.6° | 180.0° |
| C8 | N4 | N5 | C9 | 172.4° | 179.9° |
| N6 | N4 | N5 | C9 | 2.0° | 0.5° |
| N4 | N6 | C10 | C9 | 0.7° | 0.0° |
| N4 | N6 | C10 | HC10 | 179.3° | 179.7° |
| N5 | N4 | N6 | C10 | 0.8° | 0.3° |
| N4 | N5 | C9 | C10 | 2.3° | 0.4° |
| N4 | N5 | C9 | HC9 | 177.7° | 179.6° |
| N6 | C10 | C9 | N5 | 2.0° | 0.2° |
| N6 | C10 | C9 | HC10 | 180.0° | 179.7° |
| N6 | C10 | C9 | HC9 | 178.0° | 179.8° |
| N5 | C9 | C10 | HC9 | 180.0° | 180.0° |
| N5 | C9 | C10 | HC10 | 177.9° | 180.0° |
| HC10 | C10 | C9 | HC9 | 2.1° | 0.0° |
| H12 | C1 | H11 | H13 | 120.0° | 120.0° |
| H33 | C3 | H32 | H31 | 120.0° | 120.0° |
