A1IVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O1 | sing | 1.43Å | 1.45Å | |
| N3 | C15 | sing | 1.35Å | 1.33Å | |
| N3 | C14 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C15 | O5 | doub | 1.21Å | 1.22Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C14 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | N2 | sing | 1.47Å | 1.50Å | |
| C13 | C12 | sing | 1.50Å | 1.51Å | |
| C12 | C10 | doub | 1.32Å | 1.33Å | |
| C7 | C10 | sing | 1.50Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.47Å | 1.40Å | |
| C11 | O3 | doub | 1.22Å | 1.25Å | |
| C11 | O4 | sing | 1.35Å | 1.25Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| O4 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N3 | 116.1° | 120.0° |
| C16 | C15 | O5 | 121.7° | 120.0° |
| C15 | C16 | H23 | 109.5° | 109.4° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C3 | C2 | C1 | 113.8° | 109.5° |
| C2 | C3 | C4 | 114.4° | 109.5° |
| C2 | C3 | O1 | 110.6° | 109.5° |
| C2 | C3 | H18 | 106.9° | 109.5° |
| C3 | C2 | H26 | 108.4° | 109.5° |
| C3 | C2 | H27 | 108.4° | 109.4° |
| C2 | C1 | H20 | 109.5° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.4° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C1 | C2 | H26 | 108.4° | 109.5° |
| C1 | C2 | H27 | 108.4° | 109.5° |
| C4 | C3 | O1 | 109.9° | 109.5° |
| C3 | C4 | C5 | 113.1° | 109.5° |
| C3 | C4 | H1 | 108.5° | 109.5° |
| C3 | C4 | H2 | 108.5° | 109.5° |
| C4 | C3 | H18 | 106.9° | 109.5° |
| C3 | O1 | C6 | 117.0° | 114.0° |
| O1 | C3 | H18 | 107.8° | 109.4° |
| C15 | N3 | C14 | 124.9° | 120.0° |
| N3 | C15 | O5 | 122.3° | 120.0° |
| C15 | N3 | H19 | 117.5° | 120.1° |
| N3 | C14 | C6 | 111.0° | 109.7° |
| N3 | C14 | C13 | 108.6° | 109.8° |
| N3 | C14 | H3 | 109.7° | 109.6° |
| C14 | N3 | H19 | 117.6° | 120.0° |
| C5 | C4 | H1 | 108.5° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| O1 | C6 | C14 | 112.3° | 109.6° |
| O1 | C6 | C7 | 107.7° | 109.7° |
| O1 | C6 | H7 | 109.3° | 109.6° |
| C14 | C6 | C7 | 111.6° | 108.5° |
| C6 | C14 | C13 | 110.3° | 108.5° |
| C6 | C14 | H3 | 108.7° | 109.6° |
| C14 | C6 | H7 | 108.0° | 109.6° |
| C6 | C7 | C10 | 111.5° | 110.2° |
| C6 | C7 | N1 | 112.5° | 109.4° |
| C7 | C6 | H7 | 107.9° | 109.8° |
| C6 | C7 | H8 | 107.9° | 109.4° |
| C14 | C13 | N2 | 112.4° | 109.4° |
| C14 | C13 | C12 | 114.8° | 110.1° |
| C13 | C14 | H3 | 108.5° | 109.6° |
| C14 | C13 | H13 | 106.3° | 109.4° |
| N2 | C13 | C12 | 109.2° | 109.3° |
| N2 | C13 | H13 | 106.9° | 109.4° |
| C13 | N2 | H15 | 109.5° | 111.0° |
| C13 | N2 | H16 | 109.5° | 111.0° |
| C13 | C12 | C10 | 123.1° | 123.8° |
| C13 | C12 | H12 | 118.4° | 118.2° |
| C12 | C13 | H13 | 106.8° | 109.2° |
| C12 | C10 | C7 | 122.8° | 123.7° |
| C12 | C10 | C11 | 119.9° | 118.1° |
| C10 | C12 | H12 | 118.4° | 118.1° |
| C10 | C7 | N1 | 108.0° | 109.4° |
| C7 | C10 | C11 | 117.3° | 118.1° |
| C10 | C7 | H8 | 108.1° | 109.3° |
| C7 | N1 | C8 | 123.7° | 120.0° |
| N1 | C7 | H8 | 108.9° | 109.2° |
| C7 | N1 | H14 | 118.1° | 119.9° |
| C10 | C11 | O3 | 116.5° | 120.0° |
| C10 | C11 | O4 | 119.2° | 120.0° |
| O3 | C11 | O4 | 124.3° | 120.0° |
| C11 | O4 | H28 | 109.5° | 117.0° |
| N1 | C8 | O2 | 122.3° | 120.0° |
| N1 | C8 | C9 | 115.9° | 120.0° |
| C8 | N1 | H14 | 118.2° | 120.0° |
| O2 | C8 | C9 | 121.8° | 120.0° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.6° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
| H9 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.4° | 111.0° |
| H20 | C1 | H21 | 109.4° | 109.4° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.4° | 109.5° |
| H23 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H26 | C2 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N3 | O5 | 178.8° | 180.0° |
| C16 | C15 | N3 | C14 | 177.4° | 180.0° |
| C16 | C15 | N3 | H19 | 2.6° | 0.0° |
| C15 | C16 | H23 | H24 | 120.0° | 120.0° |
| C15 | C16 | H23 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C3 | C2 | C1 | H26 | 120.6° | 120.0° |
| C3 | C2 | C1 | H27 | 120.6° | 119.9° |
| C2 | C3 | C4 | O1 | 125.2° | 120.0° |
| C2 | C3 | C4 | H18 | 118.1° | 120.0° |
| C2 | C3 | O1 | H18 | 116.6° | 120.0° |
| C2 | C3 | C4 | C5 | 171.8° | 175.0° |
| C2 | C3 | O1 | C6 | 67.5° | 89.1° |
| C2 | C3 | C4 | H1 | 51.3° | 55.0° |
| C2 | C3 | C4 | H2 | 67.6° | 65.0° |
| C3 | C2 | C1 | H20 | 180.0° | 55.6° |
| C3 | C2 | C1 | H21 | 60.0° | 175.6° |
| C3 | C2 | C1 | H22 | 60.0° | 64.4° |
| C3 | C2 | H26 | H27 | 118.0° | 119.9° |
| C1 | C2 | C3 | C4 | 53.7° | 173.9° |
| C1 | C2 | C3 | O1 | 71.1° | 66.1° |
| C1 | C2 | C3 | H18 | 171.8° | 53.8° |
| C2 | C1 | H20 | H21 | 120.0° | 119.9° |
| C2 | C1 | H20 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C1 | C2 | H26 | H27 | 118.0° | 120.0° |
| C4 | C3 | O1 | H18 | 116.2° | 120.0° |
| C3 | C4 | C5 | H1 | 120.5° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 120.0° |
| C4 | C3 | O1 | C6 | 165.2° | 150.9° |
| C3 | C4 | H1 | H2 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 60.0° | 60.0° |
| C3 | C4 | C5 | H6 | 60.0° | 60.0° |
| C4 | C3 | C2 | H26 | 66.9° | 53.8° |
| C4 | C3 | C2 | H27 | 174.3° | 66.2° |
| O1 | C3 | C4 | C5 | 63.0° | 65.0° |
| C3 | O1 | C6 | C14 | 103.0° | 156.3° |
| C3 | O1 | C6 | C7 | 133.8° | 84.7° |
| O1 | C3 | C4 | H1 | 176.5° | 175.0° |
| O1 | C3 | C4 | H2 | 57.5° | 55.0° |
| C3 | O1 | C6 | H7 | 16.8° | 35.9° |
| O1 | C3 | C2 | H26 | 168.3° | 173.8° |
| O1 | C3 | C2 | H27 | 49.6° | 53.8° |
| C15 | N3 | C14 | H19 | 180.0° | 180.0° |
| C15 | N3 | C14 | C6 | 132.6° | 147.6° |
| C15 | N3 | C14 | C13 | 105.9° | 93.2° |
| C15 | N3 | C14 | H3 | 12.4° | 27.2° |
| N3 | C15 | C16 | H23 | 178.8° | 0.0° |
| N3 | C15 | C16 | H24 | 58.8° | 120.0° |
| N3 | C15 | C16 | H25 | 61.2° | 120.0° |
| C14 | N3 | C15 | O5 | 3.8° | 0.0° |
| N3 | C14 | C6 | O1 | 60.7° | 52.3° |
| N3 | C14 | C6 | C13 | 120.5° | 119.9° |
| N3 | C14 | C6 | H3 | 120.7° | 120.4° |
| N3 | C14 | C6 | C7 | 178.3° | 172.0° |
| N3 | C14 | C13 | H3 | 119.2° | 120.5° |
| N3 | C14 | C13 | N2 | 74.9° | 70.2° |
| N3 | C14 | C13 | C12 | 159.5° | 169.6° |
| N3 | C14 | C6 | H7 | 59.9° | 68.1° |
| N3 | C14 | C13 | H13 | 41.6° | 49.5° |
| C5 | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.1° |
| C5 | C4 | C3 | H18 | 53.8° | 55.0° |
| O5 | C15 | N3 | H19 | 176.2° | 180.0° |
| O5 | C15 | C16 | H23 | 0.0° | 180.0° |
| O5 | C15 | C16 | H24 | 120.0° | 60.0° |
| O5 | C15 | C16 | H25 | 120.0° | 60.1° |
| O1 | C6 | C14 | C7 | 121.0° | 119.7° |
| O1 | C6 | C14 | H7 | 120.6° | 120.3° |
| O1 | C6 | C7 | H7 | 117.8° | 120.5° |
| O1 | C6 | C14 | C13 | 178.8° | 172.2° |
| O1 | C6 | C7 | C10 | 173.2° | 169.5° |
| O1 | C6 | C7 | N1 | 51.8° | 49.3° |
| O1 | C6 | C14 | H3 | 60.1° | 68.1° |
| O1 | C6 | C7 | H8 | 68.3° | 70.3° |
| C6 | O1 | C3 | H18 | 49.1° | 30.9° |
| C14 | C6 | C7 | H7 | 118.5° | 119.8° |
| C6 | C14 | C13 | H3 | 118.9° | 119.7° |
| C6 | C14 | C13 | N2 | 163.2° | 169.9° |
| C6 | C14 | C13 | C12 | 37.6° | 49.7° |
| C14 | C6 | C7 | C10 | 49.5° | 49.8° |
| C14 | C6 | C7 | N1 | 71.9° | 70.5° |
| C14 | C6 | C7 | H8 | 168.0° | 170.0° |
| C6 | C14 | C13 | H13 | 80.2° | 70.3° |
| C6 | C14 | N3 | H19 | 47.4° | 32.4° |
| C7 | C6 | C14 | C13 | 57.8° | 68.0° |
| C6 | C7 | C10 | C12 | 21.8° | 17.2° |
| C6 | C7 | C10 | N1 | 124.0° | 120.3° |
| C6 | C7 | C10 | H8 | 118.4° | 120.2° |
| C6 | C7 | N1 | H8 | 119.5° | 119.7° |
| C6 | C7 | C10 | C11 | 157.8° | 162.9° |
| C6 | C7 | N1 | C8 | 110.6° | 131.0° |
| C7 | C6 | C14 | H3 | 61.0° | 51.6° |
| C6 | C7 | N1 | H14 | 69.3° | 48.9° |
| C14 | C13 | N2 | C12 | 128.6° | 120.7° |
| C14 | C13 | N2 | H13 | 116.3° | 119.8° |
| C14 | C13 | C12 | H13 | 117.6° | 120.1° |
| C14 | C13 | C12 | C10 | 10.3° | 17.2° |
| C13 | C14 | C6 | H7 | 60.6° | 51.9° |
| C14 | C13 | C12 | H12 | 169.7° | 162.8° |
| C14 | C13 | N2 | H15 | 180.0° | 180.0° |
| C14 | C13 | N2 | H16 | 60.0° | 56.1° |
| C13 | C14 | N3 | H19 | 74.1° | 86.7° |
| N2 | C13 | C12 | H13 | 115.2° | 119.6° |
| N2 | C13 | C12 | C10 | 137.5° | 137.4° |
| N2 | C13 | C14 | H3 | 44.2° | 50.2° |
| N2 | C13 | C12 | H12 | 42.5° | 42.6° |
| C13 | N2 | H15 | H16 | 120.0° | 123.9° |
| C13 | C12 | C10 | H12 | 180.0° | 180.0° |
| C13 | C12 | C10 | C7 | 2.1° | 0.5° |
| C13 | C12 | C10 | C11 | 177.4° | 179.6° |
| C12 | C13 | C14 | H3 | 81.4° | 70.0° |
| C12 | C13 | N2 | H15 | 51.4° | 59.3° |
| C12 | C13 | N2 | H16 | 171.4° | 176.8° |
| C12 | C10 | C7 | C11 | 179.5° | 179.9° |
| C12 | C10 | C7 | N1 | 102.2° | 103.0° |
| C12 | C10 | C11 | O3 | 154.7° | 5.6° |
| C12 | C10 | C11 | O4 | 23.3° | 174.4° |
| C12 | C10 | C7 | H8 | 140.1° | 137.4° |
| C10 | C12 | C13 | H13 | 107.3° | 103.0° |
| C10 | C7 | N1 | H8 | 117.1° | 119.6° |
| C7 | C10 | C11 | O3 | 24.9° | 174.4° |
| C7 | C10 | C11 | O4 | 157.2° | 5.6° |
| C10 | C7 | N1 | C8 | 126.0° | 108.2° |
| C10 | C7 | C6 | H7 | 68.9° | 70.0° |
| C7 | C10 | C12 | H12 | 177.9° | 179.5° |
| C10 | C7 | N1 | H14 | 54.1° | 71.8° |
| N1 | C7 | C10 | C11 | 78.2° | 76.9° |
| C7 | N1 | C8 | H14 | 180.0° | 179.9° |
| C7 | N1 | C8 | O2 | 4.1° | 4.8° |
| C7 | N1 | C8 | C9 | 176.7° | 175.1° |
| N1 | C7 | C6 | H7 | 169.6° | 169.8° |
| C10 | C11 | O3 | O4 | 177.8° | 180.0° |
| C11 | C10 | C7 | H8 | 39.4° | 42.6° |
| C11 | C10 | C12 | H12 | 2.6° | 0.4° |
| C10 | C11 | O4 | H28 | 177.8° | 180.0° |
| O3 | C11 | O4 | H28 | 0.0° | 0.0° |
| N1 | C8 | O2 | C9 | 179.1° | 180.0° |
| C8 | N1 | C7 | H8 | 8.9° | 11.4° |
| N1 | C8 | C9 | H9 | 179.2° | 0.0° |
| N1 | C8 | C9 | H10 | 60.8° | 120.0° |
| N1 | C8 | C9 | H11 | 59.2° | 119.9° |
| O2 | C8 | C9 | H9 | 0.0° | 180.0° |
| O2 | C8 | C9 | H10 | 120.0° | 60.0° |
| O2 | C8 | C9 | H11 | 120.0° | 60.1° |
| O2 | C8 | N1 | H14 | 175.9° | 175.2° |
| C8 | C9 | H9 | H10 | 120.0° | 120.1° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C9 | C8 | N1 | H14 | 3.3° | 4.8° |
| H1 | C4 | C5 | H4 | 59.5° | 60.0° |
| H1 | C4 | C5 | H5 | 179.5° | 60.0° |
| H1 | C4 | C5 | H6 | 60.5° | 180.0° |
| H1 | C4 | C3 | H18 | 66.8° | 65.1° |
| H2 | C4 | C5 | H4 | 59.5° | 60.0° |
| H2 | C4 | C5 | H5 | 60.5° | 179.9° |
| H2 | C4 | C5 | H6 | 179.5° | 60.0° |
| H2 | C4 | C3 | H18 | 174.3° | 175.0° |
| H3 | C14 | C6 | H7 | 179.4° | 171.5° |
| H3 | C14 | C13 | H13 | 160.8° | 170.0° |
| H3 | C14 | N3 | H19 | 167.6° | 152.8° |
| H4 | C5 | H5 | H6 | 119.9° | 120.0° |
| H7 | C6 | C7 | H8 | 49.5° | 50.2° |
| H8 | C7 | N1 | H14 | 171.2° | 168.6° |
| H9 | C9 | H10 | H11 | 120.0° | 119.9° |
| H12 | C12 | C13 | H13 | 72.7° | 77.0° |
| H13 | C13 | N2 | H15 | 63.7° | 60.2° |
| H13 | C13 | N2 | H16 | 56.3° | 63.7° |
| H18 | C3 | C2 | H26 | 51.1° | 66.2° |
| H18 | C3 | C2 | H27 | 67.6° | 173.8° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
| H20 | C1 | C2 | H26 | 59.4° | 64.4° |
| H20 | C1 | C2 | H27 | 59.4° | 175.6° |
| H21 | C1 | C2 | H26 | 179.4° | 55.5° |
| H21 | C1 | C2 | H27 | 60.6° | 64.5° |
| H22 | C1 | C2 | H26 | 60.7° | 175.5° |
| H22 | C1 | C2 | H27 | 179.4° | 55.5° |
| H23 | C16 | H24 | H25 | 120.0° | 120.0° |
