A1BM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.68Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.43Å | Aromatic |
| C6 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C2 | sing | 1.53Å | 1.53Å | |
| N3 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C10 | sing | 1.40Å | 1.44Å | |
| C10 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| N9 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.74Å | |
| C13 | N6 | sing | 1.40Å | 1.44Å | |
| N6 | N7 | sing | 1.29Å | 1.39Å | Aromatic |
| N6 | N8 | sing | 1.29Å | 1.38Å | Aromatic |
| N7 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| N8 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C5 | 123.8° | 125.5° |
| CL1 | C4 | N2 | 120.6° | 125.5° |
| C5 | C4 | N2 | 115.7° | 109.0° |
| C4 | C5 | C6 | 105.5° | 107.6° |
| C4 | C5 | HC5 | 127.2° | 126.2° |
| C4 | N2 | N1 | 102.5° | 108.8° |
| C5 | C6 | N1 | 105.4° | 106.9° |
| C5 | C6 | N3 | 133.8° | 132.4° |
| C6 | C5 | HC5 | 127.2° | 126.2° |
| N2 | N1 | C6 | 110.9° | 107.7° |
| N2 | N1 | C3 | 127.2° | 132.5° |
| N1 | C6 | N3 | 120.9° | 120.7° |
| C6 | N1 | C3 | 121.9° | 119.9° |
| C6 | N3 | C7 | 117.0° | 120.9° |
| N1 | C3 | C2 | 118.1° | 120.5° |
| N1 | C3 | C8 | 117.8° | 119.0° |
| C17 | C2 | C3 | 112.6° | 109.5° |
| C17 | C2 | C1 | 114.0° | 109.5° |
| C2 | C17 | H171 | 109.5° | 109.5° |
| C2 | C17 | H173 | 109.5° | 109.4° |
| C2 | C17 | H172 | 109.5° | 109.5° |
| C17 | C2 | HC2 | 105.2° | 109.5° |
| N3 | C7 | C8 | 124.5° | 120.2° |
| N3 | C7 | HC7 | 117.8° | 119.9° |
| C2 | C3 | C8 | 124.1° | 120.5° |
| C3 | C2 | C1 | 113.6° | 109.5° |
| C3 | C2 | HC2 | 105.1° | 109.5° |
| C3 | C8 | C7 | 117.9° | 119.3° |
| C3 | C8 | N4 | 120.9° | 120.3° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C1 | C2 | HC2 | 105.2° | 109.5° |
| C7 | C8 | N4 | 121.2° | 120.3° |
| C8 | C7 | HC7 | 117.8° | 119.9° |
| C8 | N4 | C9 | 123.9° | 120.0° |
| C8 | N4 | HN4 | 118.1° | 120.0° |
| N4 | C9 | O1 | 123.8° | 120.0° |
| N4 | C9 | N5 | 111.7° | 120.0° |
| C9 | N4 | HN4 | 118.1° | 120.0° |
| O1 | C9 | N5 | 124.4° | 120.0° |
| C9 | N5 | C10 | 125.5° | 120.0° |
| C9 | N5 | HN5 | 117.3° | 120.0° |
| N5 | C10 | C16 | 118.4° | 120.4° |
| N5 | C10 | C11 | 122.9° | 120.4° |
| C10 | N5 | HN5 | 117.3° | 120.0° |
| C16 | C10 | C11 | 118.6° | 119.2° |
| C10 | C16 | N9 | 123.6° | 120.7° |
| C10 | C16 | HC16 | 118.2° | 119.6° |
| C10 | C11 | C12 | 118.5° | 118.4° |
| C10 | C11 | HC11 | 120.8° | 120.8° |
| C16 | N9 | C13 | 118.8° | 121.8° |
| N9 | C16 | HC16 | 118.2° | 119.7° |
| C11 | C12 | C13 | 118.5° | 119.2° |
| C11 | C12 | CL2 | 119.5° | 120.4° |
| C12 | C11 | HC11 | 120.8° | 120.8° |
| N9 | C13 | C12 | 121.9° | 120.8° |
| N9 | C13 | N6 | 117.4° | 119.6° |
| C13 | C12 | CL2 | 122.0° | 120.4° |
| C12 | C13 | N6 | 120.7° | 119.6° |
| C13 | N6 | N7 | 121.5° | 124.6° |
| C13 | N6 | N8 | 122.7° | 124.6° |
| N7 | N6 | N8 | 115.5° | 110.8° |
| N6 | N7 | C14 | 100.3° | 108.7° |
| N6 | N8 | C15 | 100.8° | 108.7° |
| N7 | C14 | C15 | 111.7° | 105.9° |
| N7 | C14 | HC14 | 124.2° | 127.1° |
| N8 | C15 | C14 | 111.6° | 105.9° |
| N8 | C15 | HC15 | 124.2° | 127.1° |
| C14 | C15 | HC15 | 124.2° | 127.0° |
| C15 | C14 | HC14 | 124.2° | 127.1° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C5 | N2 | 179.9° | 179.9° |
| CL1 | C4 | C5 | C6 | 178.8° | 180.0° |
| CL1 | C4 | N2 | N1 | 178.9° | 179.8° |
| CL1 | C4 | C5 | HC5 | 1.2° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C5 | C4 | N2 | N1 | 1.0° | 0.2° |
| C4 | C5 | C6 | N1 | 0.7° | 0.1° |
| C4 | C5 | C6 | N3 | 179.0° | 179.9° |
| N2 | C4 | C5 | C6 | 1.1° | 0.1° |
| C4 | N2 | N1 | C6 | 0.5° | 0.3° |
| C4 | N2 | N1 | C3 | 178.7° | 180.0° |
| N2 | C4 | C5 | HC5 | 178.9° | 180.0° |
| C5 | C6 | N1 | N2 | 0.1° | 0.3° |
| C5 | C6 | N1 | N3 | 179.7° | 180.0° |
| C5 | C6 | N1 | C3 | 179.4° | 180.0° |
| C5 | C6 | N3 | C7 | 177.6° | 180.0° |
| N2 | N1 | C6 | C3 | 179.3° | 179.7° |
| N2 | N1 | C6 | N3 | 179.6° | 179.8° |
| N2 | N1 | C3 | C2 | 0.2° | 0.4° |
| N2 | N1 | C3 | C8 | 177.9° | 179.7° |
| N1 | C6 | N3 | C7 | 2.0° | 0.0° |
| C6 | N1 | C3 | C2 | 179.4° | 180.0° |
| C6 | N1 | C3 | C8 | 1.2° | 0.0° |
| N1 | C6 | C5 | HC5 | 179.3° | 179.8° |
| N3 | C6 | N1 | C3 | 0.3° | 0.0° |
| C6 | N3 | C7 | C8 | 2.3° | 0.0° |
| N3 | C6 | C5 | HC5 | 1.0° | 0.2° |
| C6 | N3 | C7 | HC7 | 177.8° | 180.0° |
| N1 | C3 | C2 | C17 | 106.6° | 55.2° |
| N1 | C3 | C2 | C8 | 178.0° | 180.0° |
| N1 | C3 | C2 | C1 | 121.8° | 64.8° |
| N1 | C3 | C8 | C7 | 1.0° | 0.0° |
| N1 | C3 | C8 | N4 | 179.4° | 180.0° |
| N1 | C3 | C2 | HC2 | 7.4° | 175.2° |
| C17 | C2 | C3 | C1 | 131.6° | 120.0° |
| C17 | C2 | C3 | HC2 | 114.0° | 120.0° |
| C17 | C2 | C3 | C8 | 75.4° | 124.8° |
| C17 | C2 | C1 | HC2 | 114.8° | 120.0° |
| C2 | C17 | H171 | H173 | 120.0° | 120.0° |
| C2 | C17 | H171 | H172 | 120.0° | 120.0° |
| C2 | C17 | H173 | H172 | 120.0° | 120.0° |
| C17 | C2 | C1 | H11 | 180.0° | 60.0° |
| C17 | C2 | C1 | H13 | 60.0° | 180.0° |
| C17 | C2 | C1 | H12 | 60.0° | 60.0° |
| N3 | C7 | C8 | C3 | 0.8° | 0.0° |
| N3 | C7 | C8 | HC7 | 180.0° | 179.9° |
| N3 | C7 | C8 | N4 | 178.8° | 180.0° |
| C3 | C2 | C1 | HC2 | 114.4° | 120.0° |
| C2 | C3 | C8 | C7 | 179.0° | 180.0° |
| C2 | C3 | C8 | N4 | 1.5° | 0.0° |
| C3 | C2 | C17 | H171 | 180.0° | 180.0° |
| C3 | C2 | C17 | H173 | 60.0° | 60.0° |
| C3 | C2 | C17 | H172 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 49.1° | 60.0° |
| C3 | C2 | C1 | H13 | 169.1° | 60.0° |
| C3 | C2 | C1 | H12 | 70.8° | 180.0° |
| C8 | C3 | C2 | C1 | 56.2° | 115.2° |
| C3 | C8 | C7 | N4 | 179.5° | 180.0° |
| C3 | C8 | N4 | C9 | 150.1° | 121.1° |
| C3 | C8 | C7 | HC7 | 179.3° | 180.0° |
| C8 | C3 | C2 | HC2 | 170.6° | 4.8° |
| C3 | C8 | N4 | HN4 | 29.9° | 59.0° |
| C1 | C2 | C17 | H171 | 48.7° | 60.0° |
| C1 | C2 | C17 | H173 | 168.7° | 180.0° |
| C1 | C2 | C17 | H172 | 71.3° | 60.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C7 | C8 | N4 | C9 | 30.4° | 58.9° |
| C7 | C8 | N4 | HN4 | 149.6° | 121.0° |
| C8 | N4 | C9 | HN4 | 180.0° | 179.9° |
| C8 | N4 | C9 | O1 | 6.5° | 5.2° |
| C8 | N4 | C9 | N5 | 173.8° | 174.9° |
| N4 | C8 | C7 | HC7 | 1.2° | 0.0° |
| N4 | C9 | O1 | N5 | 179.6° | 179.9° |
| N4 | C9 | N5 | C10 | 173.6° | 174.3° |
| N4 | C9 | N5 | HN5 | 6.4° | 5.7° |
| O1 | C9 | N5 | C10 | 6.0° | 5.8° |
| O1 | C9 | N4 | HN4 | 173.5° | 174.8° |
| O1 | C9 | N5 | HN5 | 174.0° | 174.2° |
| C9 | N5 | C10 | HN5 | 180.0° | 180.0° |
| C9 | N5 | C10 | C16 | 166.7° | 145.7° |
| C9 | N5 | C10 | C11 | 14.7° | 34.6° |
| N5 | C9 | N4 | HN4 | 6.2° | 5.1° |
| N5 | C10 | C16 | C11 | 178.7° | 179.8° |
| N5 | C10 | C16 | N9 | 179.5° | 179.8° |
| N5 | C10 | C11 | C12 | 176.9° | 179.7° |
| N5 | C10 | C11 | HC11 | 3.2° | 0.3° |
| N5 | C10 | C16 | HC16 | 0.5° | 0.3° |
| C10 | C16 | N9 | HC16 | 180.0° | 180.0° |
| C16 | C10 | C11 | C12 | 1.8° | 0.0° |
| C10 | C16 | N9 | C13 | 4.4° | 0.1° |
| C16 | C10 | N5 | HN5 | 13.3° | 34.3° |
| C16 | C10 | C11 | HC11 | 178.2° | 180.0° |
| C11 | C10 | C16 | N9 | 0.8° | 0.0° |
| C10 | C11 | C12 | HC11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | CL2 | 179.8° | 180.0° |
| C11 | C10 | N5 | HN5 | 165.4° | 145.4° |
| C11 | C10 | C16 | HC16 | 179.2° | 180.0° |
| C16 | N9 | C13 | C12 | 5.4° | 0.1° |
| C16 | N9 | C13 | N6 | 173.9° | 180.0° |
| C11 | C12 | C13 | N9 | 2.9° | 0.0° |
| C11 | C12 | C13 | CL2 | 179.0° | 180.0° |
| C11 | C12 | C13 | N6 | 176.4° | 180.0° |
| N9 | C13 | C12 | N6 | 179.3° | 180.0° |
| N9 | C13 | C12 | CL2 | 176.1° | 180.0° |
| N9 | C13 | N6 | N7 | 27.6° | 0.0° |
| N9 | C13 | N6 | N8 | 145.8° | 179.9° |
| C13 | N9 | C16 | HC16 | 175.6° | 180.0° |
| C12 | C13 | N6 | N7 | 153.1° | 180.0° |
| C12 | C13 | N6 | N8 | 33.6° | 0.0° |
| C13 | C12 | C11 | HC11 | 179.2° | 180.0° |
| CL2 | C12 | C13 | N6 | 4.6° | 0.0° |
| CL2 | C12 | C11 | HC11 | 0.2° | 0.0° |
| C13 | N6 | N7 | N8 | 173.8° | 180.0° |
| C13 | N6 | N7 | C14 | 171.0° | 180.0° |
| C13 | N6 | N8 | C15 | 170.2° | 179.8° |
| N7 | N6 | N8 | C15 | 3.5° | 0.1° |
| N6 | N7 | C14 | C15 | 1.0° | 0.2° |
| N6 | N7 | C14 | HC14 | 179.0° | 179.9° |
| N8 | N6 | N7 | C14 | 2.8° | 0.0° |
| N6 | N8 | C15 | C14 | 2.7° | 0.3° |
| N6 | N8 | C15 | HC15 | 177.3° | 180.0° |
| N7 | C14 | C15 | N8 | 1.2° | 0.3° |
| N7 | C14 | C15 | HC14 | 180.0° | 179.9° |
| N7 | C14 | C15 | HC15 | 178.8° | 180.0° |
| N8 | C15 | C14 | HC15 | 180.0° | 179.8° |
| N8 | C15 | C14 | HC14 | 178.8° | 179.8° |
| HC15 | C15 | C14 | HC14 | 1.2° | 0.1° |
| H171 | C17 | H173 | H172 | 120.0° | 120.0° |
| H171 | C17 | C2 | HC2 | 66.0° | 60.0° |
| H173 | C17 | C2 | HC2 | 53.9° | 60.0° |
| H172 | C17 | C2 | HC2 | 173.9° | 180.0° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
| H11 | C1 | C2 | HC2 | 65.3° | 180.0° |
| H13 | C1 | C2 | HC2 | 54.8° | 60.0° |
| H12 | C1 | C2 | HC2 | 174.8° | 60.0° |
