A1CRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | N2 | sing | 1.34Å | 1.38Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| N2 | C6 | sing | 1.34Å | 1.36Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C6 | C2 | sing | 1.51Å | 1.46Å | |
| C6 | O2 | doub | 1.21Å | 1.20Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| O5 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| O5 | N4 | sing | 1.21Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.28Å | Aromatic |
| N1 | C8 | sing | 1.39Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.20Å | |
| C1 | O4 | sing | 1.34Å | 1.38Å | |
| C7 | C12 | sing | 1.39Å | 1.35Å | Aromatic |
| C7 | O4 | sing | 1.36Å | 1.35Å | |
| N3 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.46Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 124.1° | 119.4° |
| O3 | C5 | N2 | 119.8° | 119.3° |
| C4 | C5 | N2 | 116.0° | 121.3° |
| C5 | C4 | C3 | 109.9° | 109.2° |
| C5 | C4 | H1 | 109.4° | 109.6° |
| C5 | C4 | H2 | 109.4° | 109.6° |
| C5 | N2 | C6 | 127.0° | 122.6° |
| C5 | N2 | H11 | 116.5° | 118.8° |
| C4 | C3 | C2 | 113.6° | 108.6° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.5° |
| C4 | C3 | H9 | 108.4° | 109.6° |
| C4 | C3 | H10 | 108.4° | 109.7° |
| N2 | C6 | C2 | 121.6° | 121.3° |
| N2 | C6 | O2 | 119.2° | 119.4° |
| C6 | N2 | H11 | 116.5° | 118.7° |
| C3 | C2 | C6 | 104.7° | 109.1° |
| C3 | C2 | N1 | 108.5° | 109.6° |
| C3 | C2 | H8 | 108.0° | 109.5° |
| C2 | C3 | H9 | 108.4° | 109.6° |
| C2 | C3 | H10 | 108.4° | 109.6° |
| C2 | C6 | O2 | 119.2° | 119.3° |
| C6 | C2 | N1 | 117.2° | 109.5° |
| C6 | C2 | H8 | 109.2° | 109.5° |
| C2 | N1 | C8 | 130.1° | 126.3° |
| C2 | N1 | C1 | 122.4° | 126.3° |
| N1 | C2 | H8 | 108.9° | 109.6° |
| C10 | C13 | C14 | 112.5° | 109.5° |
| C13 | C10 | C9 | 124.1° | 119.9° |
| C13 | C10 | C11 | 117.6° | 119.9° |
| C10 | C13 | H3 | 108.7° | 109.5° |
| C10 | C13 | H4 | 108.7° | 109.5° |
| C13 | C14 | O5 | 123.3° | 126.4° |
| C13 | C14 | N3 | 123.3° | 126.5° |
| C14 | C13 | H3 | 108.7° | 109.4° |
| C14 | C13 | H4 | 108.7° | 109.5° |
| C14 | O5 | N4 | 106.4° | 110.0° |
| O5 | C14 | N3 | 112.9° | 107.1° |
| O5 | N4 | C15 | 102.9° | 110.1° |
| C10 | C9 | C8 | 117.6° | 119.8° |
| C9 | C10 | C11 | 118.2° | 120.2° |
| C10 | C9 | H12 | 121.2° | 120.1° |
| C9 | C8 | N1 | 133.4° | 133.3° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C8 | C9 | H12 | 121.2° | 120.1° |
| C10 | C11 | C12 | 123.5° | 120.3° |
| C10 | C11 | H13 | 118.3° | 119.9° |
| C14 | N3 | C15 | 103.8° | 105.6° |
| C8 | N1 | C1 | 106.4° | 107.5° |
| N1 | C8 | C7 | 106.2° | 106.6° |
| N1 | C1 | O1 | 128.0° | 125.3° |
| N1 | C1 | O4 | 110.4° | 109.5° |
| C8 | C7 | C12 | 124.8° | 119.8° |
| C8 | C7 | O4 | 110.0° | 107.3° |
| N4 | C15 | N3 | 114.0° | 107.2° |
| N4 | C15 | C16 | 124.3° | 126.4° |
| C11 | C12 | C7 | 115.5° | 119.9° |
| C12 | C11 | H13 | 118.3° | 119.8° |
| C11 | C12 | H14 | 122.2° | 120.1° |
| O1 | C1 | O4 | 121.6° | 125.2° |
| C1 | O4 | C7 | 106.9° | 109.1° |
| C12 | C7 | O4 | 125.1° | 133.0° |
| C7 | C12 | H14 | 122.2° | 120.0° |
| N3 | C15 | C16 | 121.7° | 126.4° |
| C15 | C16 | C21 | 120.4° | 120.1° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C21 | C16 | C17 | 119.4° | 119.8° |
| C16 | C21 | C20 | 120.1° | 119.9° |
| C16 | C21 | H7 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.7° | 119.9° |
| C16 | C17 | H5 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H6 | 120.0° | 120.0° |
| C20 | C21 | H7 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C18 | C17 | H5 | 120.1° | 120.1° |
| C17 | C18 | H15 | 119.8° | 119.9° |
| C20 | C19 | C18 | 120.3° | 120.2° |
| C19 | C20 | H6 | 120.0° | 119.9° |
| C20 | C19 | H16 | 119.9° | 119.9° |
| C19 | C18 | H15 | 119.8° | 119.9° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | N2 | 177.0° | 180.0° |
| O3 | C5 | C4 | C3 | 153.3° | 150.9° |
| O3 | C5 | N2 | C6 | 179.1° | 179.4° |
| O3 | C5 | C4 | H1 | 33.2° | 31.0° |
| O3 | C5 | C4 | H2 | 86.6° | 89.2° |
| O3 | C5 | N2 | H11 | 0.9° | 0.6° |
| C5 | C4 | C3 | H1 | 120.1° | 120.0° |
| C5 | C4 | C3 | H2 | 120.1° | 120.0° |
| C4 | C5 | N2 | C6 | 3.8° | 0.6° |
| C5 | C4 | C3 | C2 | 55.7° | 55.6° |
| C5 | C4 | H1 | H2 | 119.8° | 120.2° |
| C5 | C4 | C3 | H9 | 64.9° | 64.1° |
| C5 | C4 | C3 | H10 | 176.4° | 175.4° |
| C4 | C5 | N2 | H11 | 176.2° | 179.5° |
| N2 | C5 | C4 | C3 | 23.7° | 29.1° |
| C5 | N2 | C6 | H11 | 180.0° | 180.0° |
| C5 | N2 | C6 | C2 | 0.0° | 0.6° |
| C5 | N2 | C6 | O2 | 178.9° | 179.4° |
| N2 | C5 | C4 | H1 | 143.7° | 149.0° |
| N2 | C5 | C4 | H2 | 96.4° | 90.8° |
| C4 | C3 | C2 | H9 | 120.6° | 119.7° |
| C4 | C3 | C2 | H10 | 120.6° | 119.8° |
| C4 | C3 | C2 | C6 | 56.8° | 55.5° |
| C4 | C3 | C2 | N1 | 177.4° | 175.5° |
| C3 | C4 | H1 | H2 | 119.8° | 120.0° |
| C4 | C3 | C2 | H8 | 59.4° | 64.3° |
| C4 | C3 | H9 | H10 | 118.1° | 120.5° |
| N2 | C6 | C2 | C3 | 28.9° | 29.1° |
| N2 | C6 | C2 | O2 | 179.0° | 180.0° |
| N2 | C6 | C2 | N1 | 149.2° | 149.0° |
| N2 | C6 | C2 | H8 | 86.5° | 90.8° |
| C3 | C2 | C6 | N1 | 120.3° | 120.0° |
| C3 | C2 | C6 | H8 | 115.4° | 119.9° |
| C3 | C2 | C6 | O2 | 152.1° | 150.9° |
| C3 | C2 | N1 | H8 | 117.3° | 120.2° |
| C3 | C2 | N1 | C8 | 72.6° | 120.3° |
| C3 | C2 | N1 | C1 | 93.1° | 60.0° |
| C2 | C3 | C4 | H1 | 175.8° | 175.5° |
| C2 | C3 | C4 | H2 | 64.3° | 64.4° |
| C2 | C3 | H9 | H10 | 118.1° | 120.4° |
| C6 | C2 | N1 | H8 | 124.5° | 120.1° |
| C6 | C2 | N1 | C8 | 45.6° | 120.0° |
| C6 | C2 | N1 | C1 | 148.7° | 59.7° |
| C6 | C2 | C3 | H9 | 63.8° | 64.2° |
| C6 | C2 | C3 | H10 | 177.4° | 175.3° |
| C2 | C6 | N2 | H11 | 180.0° | 179.4° |
| O2 | C6 | C2 | N1 | 31.8° | 31.0° |
| O2 | C6 | C2 | H8 | 92.5° | 89.2° |
| O2 | C6 | N2 | H11 | 1.1° | 0.6° |
| C2 | N1 | C8 | C9 | 11.6° | 0.3° |
| C2 | N1 | C8 | C1 | 167.5° | 179.7° |
| C2 | N1 | C8 | C7 | 168.6° | 179.7° |
| C2 | N1 | C1 | O1 | 12.3° | 0.3° |
| C2 | N1 | C1 | O4 | 170.2° | 179.7° |
| N1 | C2 | C3 | H9 | 62.0° | 55.8° |
| N1 | C2 | C3 | H10 | 56.8° | 64.7° |
| C10 | C13 | C14 | H3 | 120.5° | 120.0° |
| C10 | C13 | C14 | H4 | 120.5° | 120.1° |
| C10 | C13 | C14 | O5 | 141.6° | 90.0° |
| C13 | C10 | C9 | C11 | 174.7° | 180.0° |
| C13 | C10 | C9 | C8 | 175.0° | 180.0° |
| C10 | C13 | C14 | N3 | 29.9° | 90.0° |
| C13 | C10 | C11 | C12 | 177.4° | 180.0° |
| C10 | C13 | H3 | H4 | 118.6° | 120.0° |
| C13 | C10 | C9 | H12 | 4.9° | 0.0° |
| C13 | C10 | C11 | H13 | 2.6° | 0.0° |
| C13 | C14 | O5 | N3 | 172.3° | 179.9° |
| C13 | C14 | O5 | N4 | 174.2° | 180.0° |
| C14 | C13 | C10 | C9 | 112.2° | 90.0° |
| C14 | C13 | C10 | C11 | 73.1° | 90.0° |
| C13 | C14 | N3 | C15 | 175.3° | 179.9° |
| C14 | C13 | H3 | H4 | 118.6° | 120.0° |
| C14 | O5 | N4 | C15 | 0.1° | 0.1° |
| O5 | C14 | N3 | C15 | 3.0° | 0.0° |
| O5 | C14 | C13 | H3 | 21.2° | 150.0° |
| O5 | C14 | C13 | H4 | 97.9° | 30.1° |
| N4 | O5 | C14 | N3 | 1.9° | 0.0° |
| O5 | N4 | C15 | N3 | 2.0° | 0.1° |
| O5 | N4 | C15 | C16 | 179.3° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | N1 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C10 | C11 | C12 | 2.4° | 0.0° |
| C9 | C10 | C13 | H3 | 8.2° | 30.0° |
| C9 | C10 | C13 | H4 | 127.3° | 150.0° |
| C9 | C10 | C11 | H13 | 177.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | N1 | C7 | 179.8° | 180.0° |
| C9 | C8 | N1 | C1 | 179.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C9 | C8 | C7 | O4 | 179.8° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 3.1° | 0.0° |
| C11 | C10 | C13 | H3 | 166.5° | 150.0° |
| C11 | C10 | C13 | H4 | 47.4° | 30.0° |
| C11 | C10 | C9 | H12 | 179.6° | 180.0° |
| C10 | C11 | C12 | H14 | 176.9° | 180.0° |
| C14 | N3 | C15 | N4 | 3.1° | 0.0° |
| C14 | N3 | C15 | C16 | 178.1° | 180.0° |
| N3 | C14 | C13 | H3 | 150.4° | 30.0° |
| N3 | C14 | C13 | H4 | 90.6° | 150.0° |
| C8 | N1 | C1 | O1 | 179.0° | 180.0° |
| C8 | N1 | C1 | O4 | 1.6° | 0.0° |
| N1 | C8 | C7 | C12 | 179.7° | 180.0° |
| N1 | C8 | C7 | O4 | 0.3° | 0.0° |
| C8 | N1 | C2 | H8 | 170.1° | 0.1° |
| N1 | C8 | C9 | H12 | 0.5° | 0.0° |
| C1 | N1 | C8 | C7 | 1.1° | 0.0° |
| N1 | C1 | O1 | O4 | 177.2° | 180.0° |
| N1 | C1 | O4 | C7 | 1.4° | 0.0° |
| C1 | N1 | C2 | H8 | 24.2° | 179.8° |
| C8 | C7 | C12 | C11 | 2.0° | 0.0° |
| C8 | C7 | O4 | C1 | 0.6° | 0.0° |
| C8 | C7 | C12 | O4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 179.3° | 180.0° |
| C8 | C7 | C12 | H14 | 178.0° | 180.0° |
| N4 | C15 | N3 | C16 | 178.8° | 179.9° |
| N4 | C15 | C16 | C21 | 3.5° | 0.0° |
| N4 | C15 | C16 | C17 | 176.7° | 180.0° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C11 | C12 | C7 | O4 | 178.0° | 180.0° |
| O1 | C1 | O4 | C7 | 179.0° | 180.0° |
| C1 | O4 | C7 | C12 | 179.4° | 180.0° |
| C7 | C12 | C11 | H13 | 176.8° | 180.0° |
| O4 | C7 | C12 | H14 | 2.0° | 0.0° |
| N3 | C15 | C16 | C21 | 177.9° | 180.0° |
| N3 | C15 | C16 | C17 | 1.9° | 0.0° |
| C15 | C16 | C21 | C17 | 179.8° | 180.0° |
| C15 | C16 | C21 | C20 | 178.5° | 179.5° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 0.1° | 0.3° |
| C15 | C16 | C21 | H7 | 1.5° | 0.2° |
| C16 | C21 | C20 | H7 | 180.0° | 179.3° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.9° | 0.8° |
| C21 | C16 | C17 | H5 | 179.9° | 179.7° |
| C16 | C21 | C20 | H6 | 179.1° | 179.8° |
| C17 | C16 | C21 | C20 | 1.6° | 0.5° |
| C16 | C17 | C18 | H5 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 2.1° | 0.3° |
| C17 | C16 | C21 | H7 | 178.4° | 179.8° |
| C16 | C17 | C18 | H15 | 177.9° | 179.7° |
| C21 | C20 | C19 | H6 | 180.0° | 179.5° |
| C21 | C20 | C19 | C18 | 1.3° | 0.5° |
| C21 | C20 | C19 | H16 | 178.7° | 179.9° |
| C17 | C18 | C19 | C20 | 2.9° | 0.0° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 177.2° | 179.5° |
| C20 | C19 | C18 | H16 | 180.0° | 179.5° |
| C19 | C20 | C21 | H7 | 179.1° | 180.0° |
| C20 | C19 | C18 | H15 | 177.1° | 180.0° |
| C19 | C18 | C17 | H5 | 177.9° | 180.0° |
| C18 | C19 | C20 | H6 | 178.7° | 180.0° |
| H1 | C4 | C3 | H9 | 55.2° | 55.8° |
| H1 | C4 | C3 | H10 | 63.6° | 64.7° |
| H2 | C4 | C3 | H9 | 175.1° | 175.9° |
| H2 | C4 | C3 | H10 | 56.3° | 55.4° |
| H5 | C17 | C18 | H15 | 2.1° | 0.1° |
| H6 | C20 | C21 | H7 | 0.9° | 0.5° |
| H6 | C20 | C19 | H16 | 1.3° | 0.5° |
| H8 | C2 | C3 | H9 | 179.9° | 176.0° |
| H8 | C2 | C3 | H10 | 61.2° | 55.5° |
| H13 | C11 | C12 | H14 | 3.2° | 0.0° |
| H15 | C18 | C19 | H16 | 2.8° | 0.4° |
