A1MCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C7 | sing | 1.55Å | 1.53Å | |
| N1 | C6 | doub | 1.27Å | 1.30Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C14 | sing | 1.48Å | 1.35Å | |
| C7 | S1 | sing | 1.81Å | 1.85Å | |
| C14 | O2 | doub | 1.21Å | 1.32Å | |
| C14 | O3 | sing | 1.35Å | 1.22Å | |
| S1 | C8 | sing | 1.81Å | 1.83Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C8 | C10 | sing | 1.54Å | 1.57Å | |
| C9 | N2 | sing | 1.48Å | 1.47Å | |
| C10 | N2 | sing | 1.48Å | 1.47Å | |
| N2 | C11 | sing | 1.38Å | 1.37Å | |
| C11 | N3 | doub | 1.28Å | 1.28Å | |
| C11 | S2 | sing | 1.77Å | 1.74Å | |
| N3 | C12 | sing | 1.45Å | 1.48Å | |
| S2 | C13 | sing | 1.82Å | 1.80Å | |
| C12 | C13 | sing | 1.54Å | 1.49Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| O4 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C15 | C16 | 112.6° | 109.5° |
| O4 | C15 | C4 | 111.8° | 109.5° |
| O4 | C15 | H14 | 108.2° | 109.5° |
| C15 | O4 | H30 | 109.5° | 114.0° |
| C16 | C15 | C4 | 109.9° | 109.5° |
| C16 | C15 | H14 | 107.1° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.4° |
| C15 | C16 | H28 | 109.5° | 109.4° |
| C15 | C16 | H29 | 109.5° | 109.5° |
| C15 | C4 | C3 | 113.2° | 109.5° |
| C15 | C4 | C5 | 110.1° | 109.5° |
| C15 | C4 | H5 | 109.1° | 109.4° |
| C4 | C15 | H14 | 107.0° | 109.4° |
| C4 | C3 | C2 | 124.4° | 110.3° |
| C4 | C3 | N1 | 104.5° | 110.3° |
| C3 | C4 | C5 | 106.0° | 109.5° |
| C3 | C4 | H5 | 109.0° | 109.4° |
| C4 | C3 | H19 | 108.8° | 110.3° |
| C2 | C3 | N1 | 99.7° | 105.1° |
| C3 | C2 | C1 | 114.1° | 111.1° |
| C3 | C2 | C7 | 103.4° | 100.8° |
| C3 | C2 | H18 | 107.1° | 111.2° |
| C2 | C3 | H19 | 108.8° | 110.3° |
| C3 | N1 | C6 | 112.6° | 112.5° |
| N1 | C3 | H19 | 109.6° | 110.4° |
| C4 | C5 | O1 | 125.8° | 120.0° |
| C5 | C4 | H5 | 109.4° | 109.5° |
| C4 | C5 | H6 | 117.1° | 120.0° |
| O1 | C5 | H6 | 117.1° | 120.0° |
| C1 | C2 | C7 | 117.0° | 111.2° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 107.4° | 111.0° |
| C2 | C7 | C6 | 102.9° | 103.8° |
| C2 | C7 | S1 | 109.6° | 110.5° |
| C2 | C7 | H8 | 112.2° | 110.7° |
| C7 | C2 | H18 | 107.2° | 111.2° |
| N1 | C6 | C7 | 109.1° | 111.2° |
| N1 | C6 | C14 | 121.8° | 124.3° |
| C7 | C6 | C14 | 128.0° | 124.4° |
| C6 | C7 | S1 | 111.5° | 110.6° |
| C6 | C7 | H8 | 112.4° | 110.6° |
| C6 | C14 | O2 | 133.0° | 120.0° |
| C6 | C14 | O3 | 105.1° | 120.0° |
| C7 | S1 | C8 | 103.1° | 103.0° |
| S1 | C7 | H8 | 108.3° | 110.5° |
| O2 | C14 | O3 | 121.2° | 119.9° |
| C14 | O3 | H26 | 109.5° | 117.0° |
| S1 | C8 | C9 | 105.3° | 113.8° |
| S1 | C8 | C10 | 119.1° | 113.7° |
| S1 | C8 | H9 | 110.7° | 113.0° |
| C9 | C8 | C10 | 91.1° | 86.3° |
| C8 | C9 | N2 | 84.5° | 86.1° |
| C9 | C8 | H9 | 114.5° | 113.8° |
| C8 | C9 | H20 | 115.3° | 113.8° |
| C8 | C9 | H21 | 115.3° | 113.7° |
| C8 | C10 | N2 | 84.2° | 86.1° |
| C10 | C8 | H9 | 114.4° | 113.7° |
| C8 | C10 | H10 | 115.4° | 113.8° |
| C8 | C10 | H11 | 115.4° | 113.8° |
| C9 | N2 | C10 | 99.0° | 91.0° |
| C9 | N2 | C11 | 129.9° | 134.5° |
| N2 | C9 | H20 | 115.3° | 113.8° |
| N2 | C9 | H21 | 115.3° | 113.8° |
| C10 | N2 | C11 | 130.9° | 134.5° |
| N2 | C10 | H10 | 115.4° | 113.8° |
| N2 | C10 | H11 | 115.4° | 113.8° |
| N2 | C11 | N3 | 123.0° | 125.0° |
| N2 | C11 | S2 | 121.9° | 125.0° |
| N3 | C11 | S2 | 115.0° | 110.0° |
| C11 | N3 | C12 | 107.6° | 119.8° |
| C11 | S2 | C13 | 92.3° | 95.6° |
| N3 | C12 | C13 | 110.6° | 111.3° |
| N3 | C12 | H24 | 109.2° | 109.2° |
| N3 | C12 | H25 | 109.2° | 109.2° |
| S2 | C13 | C12 | 100.2° | 103.3° |
| S2 | C13 | H12 | 111.7° | 110.7° |
| S2 | C13 | H13 | 111.7° | 110.8° |
| C12 | C13 | H12 | 111.7° | 110.7° |
| C12 | C13 | H13 | 111.7° | 110.7° |
| C13 | C12 | H24 | 109.2° | 109.1° |
| C13 | C12 | H25 | 109.2° | 109.1° |
| H10 | C10 | H11 | 109.4° | 113.0° |
| H12 | C13 | H13 | 109.5° | 110.6° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H17 | 109.4° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 113.0° |
| H24 | C12 | H25 | 109.5° | 109.0° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| H27 | C16 | H29 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C15 | C16 | C4 | 125.3° | 120.0° |
| O4 | C15 | C16 | H14 | 118.9° | 120.1° |
| O4 | C15 | C4 | H14 | 118.3° | 120.0° |
| O4 | C15 | C4 | C3 | 54.2° | 59.9° |
| O4 | C15 | C4 | C5 | 172.6° | 180.0° |
| O4 | C15 | C4 | H5 | 67.3° | 60.0° |
| O4 | C15 | C16 | H27 | 180.0° | 60.0° |
| O4 | C15 | C16 | H28 | 60.0° | 60.0° |
| O4 | C15 | C16 | H29 | 60.0° | 180.0° |
| C16 | C15 | C4 | H14 | 115.9° | 119.9° |
| C16 | C15 | C4 | C3 | 180.0° | 180.0° |
| C16 | C15 | C4 | C5 | 61.5° | 59.9° |
| C16 | C15 | C4 | H5 | 58.5° | 60.1° |
| C15 | C16 | H27 | H28 | 120.0° | 119.9° |
| C15 | C16 | H27 | H29 | 120.0° | 120.0° |
| C15 | C16 | H28 | H29 | 120.0° | 120.0° |
| C16 | C15 | O4 | H30 | 180.0° | 60.0° |
| C15 | C4 | C3 | C5 | 120.8° | 120.1° |
| C15 | C4 | C3 | H5 | 121.6° | 120.0° |
| C15 | C4 | C3 | C2 | 109.9° | 172.2° |
| C15 | C4 | C3 | N1 | 137.2° | 72.1° |
| C15 | C4 | C5 | H5 | 119.9° | 120.0° |
| C15 | C4 | C5 | O1 | 109.3° | 120.0° |
| C15 | C4 | C5 | H6 | 70.7° | 60.1° |
| C15 | C4 | C3 | H19 | 20.3° | 50.1° |
| C4 | C15 | C16 | H27 | 54.7° | 60.1° |
| C4 | C15 | C16 | H28 | 65.3° | 180.0° |
| C4 | C15 | C16 | H29 | 174.7° | 59.9° |
| C4 | C15 | O4 | H30 | 55.7° | 60.0° |
| C4 | C3 | C2 | N1 | 115.1° | 118.9° |
| C4 | C3 | C2 | H19 | 130.2° | 122.1° |
| C4 | C3 | N1 | H19 | 116.4° | 122.1° |
| C3 | C4 | C5 | H5 | 117.4° | 119.9° |
| C3 | C4 | C5 | O1 | 127.9° | 119.9° |
| C4 | C3 | C2 | C1 | 46.3° | 25.0° |
| C4 | C3 | C2 | C7 | 81.9° | 142.9° |
| C4 | C3 | N1 | C6 | 96.4° | 135.1° |
| C3 | C4 | C5 | H6 | 52.1° | 60.0° |
| C3 | C4 | C15 | H14 | 64.0° | 60.1° |
| C4 | C3 | C2 | H18 | 165.0° | 99.2° |
| C2 | C3 | N1 | H19 | 114.1° | 119.0° |
| C2 | C3 | C4 | C5 | 129.3° | 67.7° |
| C3 | C2 | C1 | C7 | 120.9° | 111.4° |
| C3 | C2 | C1 | H18 | 118.6° | 124.3° |
| C3 | C2 | C7 | H18 | 113.0° | 117.9° |
| C2 | C3 | N1 | C6 | 33.1° | 16.2° |
| C3 | C2 | C7 | C6 | 24.4° | 23.6° |
| C3 | C2 | C7 | S1 | 94.3° | 142.1° |
| C2 | C3 | C4 | H5 | 11.7° | 52.3° |
| C3 | C2 | C7 | H8 | 145.3° | 95.1° |
| C3 | C2 | C1 | H15 | 180.0° | 178.8° |
| C3 | C2 | C1 | H16 | 60.0° | 61.3° |
| C3 | C2 | C1 | H17 | 60.0° | 58.8° |
| N1 | C3 | C4 | C5 | 16.4° | 48.0° |
| N1 | C3 | C2 | C1 | 161.4° | 93.9° |
| N1 | C3 | C2 | C7 | 33.2° | 24.0° |
| C3 | N1 | C6 | C7 | 18.3° | 0.1° |
| C3 | N1 | C6 | C14 | 172.7° | 179.9° |
| N1 | C3 | C4 | H5 | 101.2° | 167.9° |
| N1 | C3 | C2 | H18 | 79.9° | 141.9° |
| C4 | C5 | O1 | H6 | 180.0° | 179.9° |
| C5 | C4 | C15 | H14 | 54.4° | 60.0° |
| C5 | C4 | C3 | H19 | 100.5° | 170.2° |
| O1 | C5 | C4 | H5 | 10.6° | 0.0° |
| C1 | C2 | C7 | H18 | 120.6° | 124.2° |
| C1 | C2 | C7 | C6 | 150.7° | 94.3° |
| C1 | C2 | C7 | S1 | 32.1° | 24.2° |
| C1 | C2 | C7 | H8 | 88.3° | 147.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | C3 | H19 | 83.9° | 147.1° |
| C2 | C7 | C6 | N1 | 5.0° | 15.9° |
| C2 | C7 | C6 | S1 | 117.4° | 118.6° |
| C2 | C7 | C6 | H8 | 120.9° | 118.7° |
| C2 | C7 | C6 | C14 | 163.2° | 164.0° |
| C2 | C7 | S1 | H8 | 122.7° | 122.9° |
| C2 | C7 | S1 | C8 | 108.3° | 86.1° |
| C7 | C2 | C1 | H15 | 59.1° | 67.4° |
| C7 | C2 | C1 | H16 | 179.1° | 172.7° |
| C7 | C2 | C1 | H17 | 60.9° | 52.6° |
| C7 | C2 | C3 | H19 | 147.9° | 95.0° |
| N1 | C6 | C7 | C14 | 168.2° | 180.0° |
| N1 | C6 | C7 | S1 | 112.4° | 134.5° |
| N1 | C6 | C14 | O2 | 47.0° | 176.3° |
| N1 | C6 | C14 | O3 | 123.2° | 3.7° |
| N1 | C6 | C7 | H8 | 125.9° | 102.8° |
| C6 | N1 | C3 | H19 | 147.2° | 102.7° |
| C6 | C7 | S1 | H8 | 124.1° | 122.7° |
| C7 | C6 | C14 | O2 | 146.1° | 3.7° |
| C7 | C6 | C14 | O3 | 43.7° | 176.4° |
| C6 | C7 | S1 | C8 | 138.5° | 159.5° |
| C6 | C7 | C2 | H18 | 88.6° | 141.5° |
| C14 | C6 | C7 | S1 | 79.5° | 45.5° |
| C6 | C14 | O2 | O3 | 168.9° | 180.0° |
| C14 | C6 | C7 | H8 | 42.3° | 77.2° |
| C6 | C14 | O3 | H26 | 171.7° | 180.0° |
| C7 | S1 | C8 | C9 | 76.3° | 173.0° |
| C7 | S1 | C8 | C10 | 176.3° | 90.3° |
| C7 | S1 | C8 | H9 | 47.9° | 41.3° |
| S1 | C7 | C2 | H18 | 152.7° | 99.9° |
| O2 | C14 | O3 | H26 | 0.0° | 0.1° |
| S1 | C8 | C9 | C10 | 120.6° | 114.3° |
| S1 | C8 | C9 | H9 | 121.9° | 131.4° |
| S1 | C8 | C10 | H9 | 134.2° | 131.3° |
| S1 | C8 | C9 | N2 | 128.8° | 90.7° |
| S1 | C8 | C10 | N2 | 116.4° | 90.8° |
| C8 | S1 | C7 | H8 | 14.4° | 36.8° |
| S1 | C8 | C10 | H10 | 128.2° | 154.9° |
| S1 | C8 | C10 | H11 | 1.0° | 23.5° |
| S1 | C8 | C9 | H20 | 13.4° | 23.6° |
| S1 | C8 | C9 | H21 | 115.8° | 154.9° |
| C9 | C8 | C10 | H9 | 117.6° | 114.4° |
| C8 | C9 | N2 | H20 | 115.4° | 114.3° |
| C8 | C9 | N2 | H21 | 115.4° | 114.3° |
| C9 | C8 | C10 | N2 | 8.2° | 23.6° |
| C8 | C9 | N2 | C11 | 165.8° | 155.4° |
| C9 | C8 | C10 | H10 | 123.6° | 90.7° |
| C9 | C8 | C10 | H11 | 107.2° | 137.9° |
| C8 | C9 | H20 | H21 | 132.0° | 131.7° |
| C8 | C10 | N2 | H10 | 115.4° | 114.3° |
| C8 | C10 | N2 | H11 | 115.4° | 114.3° |
| C8 | C10 | N2 | C11 | 165.7° | 155.4° |
| C8 | C10 | H10 | H11 | 132.1° | 131.7° |
| C10 | C8 | C9 | H20 | 107.2° | 137.9° |
| C10 | C8 | C9 | H21 | 123.6° | 90.8° |
| C9 | N2 | C10 | C11 | 174.6° | 180.0° |
| C9 | N2 | C11 | N3 | 1.9° | 0.0° |
| C9 | N2 | C11 | S2 | 174.7° | 180.0° |
| N2 | C9 | C8 | H9 | 109.3° | 137.9° |
| C9 | N2 | C10 | H10 | 124.2° | 89.6° |
| C9 | N2 | C10 | H11 | 106.5° | 138.9° |
| N2 | C9 | H20 | H21 | 132.0° | 131.8° |
| C10 | N2 | C11 | N3 | 174.9° | 180.0° |
| C10 | N2 | C11 | S2 | 1.7° | 0.1° |
| N2 | C10 | C8 | H9 | 109.4° | 138.0° |
| N2 | C10 | H10 | H11 | 132.1° | 131.8° |
| C10 | N2 | C9 | H20 | 106.6° | 138.9° |
| C10 | N2 | C9 | H21 | 124.3° | 89.6° |
| N2 | C11 | N3 | S2 | 176.8° | 179.9° |
| N2 | C11 | N3 | C12 | 156.2° | 180.0° |
| N2 | C11 | S2 | C13 | 178.1° | 179.9° |
| C11 | N2 | C10 | H10 | 50.4° | 90.3° |
| C11 | N2 | C10 | H11 | 78.9° | 41.1° |
| C11 | N2 | C9 | H20 | 78.8° | 41.1° |
| C11 | N2 | C9 | H21 | 50.4° | 90.3° |
| N3 | C11 | S2 | C13 | 1.3° | 0.0° |
| C11 | N3 | C12 | C13 | 39.4° | 0.0° |
| C11 | N3 | C12 | H24 | 159.6° | 120.5° |
| C11 | N3 | C12 | H25 | 80.7° | 120.4° |
| S2 | C11 | N3 | C12 | 20.7° | 0.0° |
| C11 | S2 | C13 | C12 | 21.8° | 0.0° |
| C11 | S2 | C13 | H12 | 140.3° | 118.5° |
| C11 | S2 | C13 | H13 | 96.7° | 118.5° |
| N3 | C12 | C13 | S2 | 37.4° | 0.0° |
| N3 | C12 | C13 | H24 | 120.1° | 120.5° |
| N3 | C12 | C13 | H25 | 120.1° | 120.5° |
| N3 | C12 | C13 | H12 | 155.8° | 118.5° |
| N3 | C12 | C13 | H13 | 81.1° | 118.6° |
| N3 | C12 | H24 | H25 | 119.5° | 119.2° |
| S2 | C13 | C12 | H12 | 118.5° | 118.4° |
| S2 | C13 | C12 | H13 | 118.5° | 118.6° |
| S2 | C13 | H12 | H13 | 124.3° | 123.2° |
| S2 | C13 | C12 | H24 | 157.5° | 120.5° |
| S2 | C13 | C12 | H25 | 82.7° | 120.5° |
| C12 | C13 | H12 | H13 | 124.3° | 123.0° |
| C13 | C12 | H24 | H25 | 119.5° | 119.0° |
| H5 | C4 | C5 | H6 | 169.4° | 180.0° |
| H5 | C4 | C15 | H14 | 174.4° | 180.0° |
| H5 | C4 | C3 | H19 | 141.9° | 69.9° |
| H8 | C7 | C2 | H18 | 32.3° | 22.8° |
| H9 | C8 | C10 | H10 | 6.0° | 23.6° |
| H9 | C8 | C10 | H11 | 135.2° | 107.7° |
| H9 | C8 | C9 | H20 | 135.3° | 107.8° |
| H9 | C8 | C9 | H21 | 6.1° | 23.6° |
| H12 | C13 | C12 | H24 | 84.0° | 2.1° |
| H12 | C13 | C12 | H25 | 35.7° | 121.1° |
| H13 | C13 | C12 | H24 | 39.1° | 120.9° |
| H13 | C13 | C12 | H25 | 158.8° | 1.9° |
| H14 | C15 | C16 | H27 | 61.2° | 179.9° |
| H14 | C15 | C16 | H28 | 178.8° | 60.1° |
| H14 | C15 | C16 | H29 | 58.9° | 59.9° |
| H14 | C15 | O4 | H30 | 61.8° | 180.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H15 | C1 | C2 | H18 | 61.4° | 56.9° |
| H16 | C1 | C2 | H18 | 58.6° | 63.0° |
| H17 | C1 | C2 | H18 | 178.6° | 176.9° |
| H18 | C2 | C3 | H19 | 34.8° | 22.9° |
| H27 | C16 | H28 | H29 | 120.0° | 120.1° |
