I36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.21Å | 1.26Å | |
| O23 | C22 | sing | 1.34Å | 1.26Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C21 | C25 | sing | 1.53Å | 1.53Å | |
| C21 | N20 | sing | 1.47Å | 1.45Å | |
| C10 | N9 | sing | 1.46Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C19 | sing | 1.51Å | 1.52Å | |
| N20 | C19 | sing | 1.35Å | 1.46Å | |
| N9 | C8 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C19 | O26 | doub | 1.21Å | 1.19Å | |
| N15 | C14 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | O27 | doub | 1.21Å | 1.18Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.51Å | 1.54Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| O5 | C3 | doub | 1.21Å | 1.18Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C16 | N17 | sing | 1.35Å | 1.46Å | |
| C16 | O18 | doub | 1.21Å | 1.19Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | sing | 1.35Å | 1.43Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| N15 | H23 | sing | 1.01Å | 1.00Å | |
| N15 | H24 | sing | 1.01Å | 1.00Å | |
| N17 | H26 | sing | 0.97Å | 1.00Å | |
| N17 | H27 | sing | 0.97Å | 1.00Å | |
| N20 | H28 | sing | 0.97Å | 1.00Å | |
| N9 | H29 | sing | 0.97Å | 1.00Å | |
| O23 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | O23 | 119.9° | 120.1° |
| O24 | C22 | C21 | 120.1° | 119.9° |
| O23 | C22 | C21 | 120.0° | 120.0° |
| C22 | O23 | H30 | 109.5° | 117.0° |
| C22 | C21 | C25 | 108.6° | 109.5° |
| C22 | C21 | N20 | 109.3° | 109.5° |
| C22 | C21 | H15 | 109.6° | 109.4° |
| C25 | C21 | N20 | 109.1° | 109.5° |
| C25 | C21 | H15 | 109.6° | 109.5° |
| C21 | C25 | H16 | 109.5° | 109.5° |
| C21 | C25 | H17 | 109.5° | 109.5° |
| C21 | C25 | H18 | 109.5° | 109.5° |
| C21 | N20 | C19 | 122.5° | 120.0° |
| N20 | C21 | H15 | 110.7° | 109.5° |
| C21 | N20 | H28 | 118.7° | 120.0° |
| N9 | C10 | C11 | 106.7° | 109.4° |
| N9 | C10 | C19 | 112.9° | 109.5° |
| C10 | N9 | C8 | 126.0° | 120.0° |
| N9 | C10 | H6 | 110.3° | 109.5° |
| C10 | N9 | H29 | 117.0° | 120.1° |
| C11 | C10 | C19 | 108.8° | 109.5° |
| C10 | C11 | C12 | 114.7° | 109.5° |
| C11 | C10 | H6 | 108.8° | 109.5° |
| C10 | C11 | H7 | 108.1° | 109.5° |
| C10 | C11 | H8 | 108.2° | 109.4° |
| C10 | C19 | N20 | 120.7° | 120.0° |
| C10 | C19 | O26 | 119.9° | 120.0° |
| C19 | C10 | H6 | 109.2° | 109.5° |
| N20 | C19 | O26 | 119.5° | 120.0° |
| C19 | N20 | H28 | 118.7° | 120.0° |
| N9 | C8 | C7 | 115.6° | 120.0° |
| N9 | C8 | O27 | 123.9° | 120.0° |
| C8 | N9 | H29 | 117.0° | 120.0° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C12 | C11 | H7 | 108.2° | 109.5° |
| C12 | C11 | H8 | 108.1° | 109.5° |
| C11 | C12 | H9 | 108.7° | 109.5° |
| C11 | C12 | H10 | 108.7° | 109.5° |
| N15 | C14 | C13 | 112.9° | 109.5° |
| N15 | C14 | C16 | 108.9° | 109.4° |
| N15 | C14 | H13 | 109.9° | 109.5° |
| C14 | N15 | H23 | 109.5° | 111.0° |
| C14 | N15 | H24 | 109.5° | 111.0° |
| C7 | C8 | O27 | 120.5° | 120.0° |
| C8 | C7 | C6 | 119.3° | 109.5° |
| C8 | C7 | H21 | 107.0° | 109.5° |
| C8 | C7 | H22 | 107.0° | 109.4° |
| C12 | C13 | C14 | 115.6° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C13 | C12 | H10 | 108.6° | 109.5° |
| C12 | C13 | H11 | 107.9° | 109.5° |
| C12 | C13 | H12 | 107.9° | 109.5° |
| C7 | C6 | C2 | 108.3° | 109.5° |
| C7 | C6 | H19 | 109.8° | 109.5° |
| C7 | C6 | H20 | 109.8° | 109.5° |
| C6 | C7 | H21 | 107.0° | 109.5° |
| C6 | C7 | H22 | 107.0° | 109.4° |
| C13 | C14 | C16 | 107.7° | 109.5° |
| C14 | C13 | H11 | 107.9° | 109.5° |
| C14 | C13 | H12 | 107.9° | 109.5° |
| C13 | C14 | H13 | 108.8° | 109.5° |
| C14 | C16 | N17 | 120.4° | 120.0° |
| C14 | C16 | O18 | 120.4° | 120.0° |
| C16 | C14 | H13 | 108.7° | 109.5° |
| C6 | C2 | N1 | 109.9° | 109.5° |
| C6 | C2 | C3 | 113.1° | 109.4° |
| C6 | C2 | H14 | 108.6° | 109.4° |
| C2 | C6 | H19 | 109.8° | 109.5° |
| C2 | C6 | H20 | 109.8° | 109.5° |
| O5 | C3 | C2 | 120.1° | 119.9° |
| O5 | C3 | N4 | 121.1° | 120.0° |
| N1 | C2 | C3 | 106.8° | 109.5° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.4° | 111.0° |
| N1 | C2 | H14 | 109.6° | 109.5° |
| N17 | C16 | O18 | 119.1° | 120.0° |
| C16 | N17 | H26 | 120.0° | 120.0° |
| C16 | N17 | H27 | 120.0° | 120.0° |
| C2 | C3 | N4 | 118.8° | 120.0° |
| C3 | C2 | H14 | 108.8° | 109.4° |
| C3 | N4 | H4 | 120.0° | 120.0° |
| C3 | N4 | H5 | 120.0° | 120.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | N4 | H5 | 120.0° | 120.0° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.4° |
| H19 | C6 | H20 | 109.5° | 109.4° |
| H21 | C7 | H22 | 109.5° | 109.5° |
| H23 | N15 | H24 | 109.4° | 111.0° |
| H26 | N17 | H27 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | O23 | C21 | 179.5° | 180.0° |
| O24 | C22 | C21 | C25 | 2.6° | 120.0° |
| O24 | C22 | C21 | N20 | 116.3° | 0.0° |
| O24 | C22 | C21 | H15 | 122.2° | 120.0° |
| O24 | C22 | O23 | H30 | 0.0° | 0.0° |
| O23 | C22 | C21 | C25 | 177.9° | 60.0° |
| O23 | C22 | C21 | N20 | 63.2° | 180.0° |
| O23 | C22 | C21 | H15 | 58.2° | 60.0° |
| C22 | C21 | C25 | N20 | 119.0° | 120.0° |
| C22 | C21 | C25 | H15 | 119.7° | 120.0° |
| C22 | C21 | N20 | H15 | 120.8° | 120.0° |
| C22 | C21 | N20 | C19 | 125.7° | 155.0° |
| C22 | C21 | C25 | H16 | 180.0° | 180.0° |
| C22 | C21 | C25 | H17 | 60.0° | 60.0° |
| C22 | C21 | C25 | H18 | 60.0° | 59.9° |
| C22 | C21 | N20 | H28 | 54.3° | 25.0° |
| C21 | C22 | O23 | H30 | 179.5° | 180.0° |
| C25 | C21 | N20 | H15 | 120.6° | 120.1° |
| C25 | C21 | N20 | C19 | 115.7° | 85.0° |
| C21 | C25 | H16 | H17 | 120.0° | 120.0° |
| C21 | C25 | H16 | H18 | 120.0° | 120.0° |
| C21 | C25 | H17 | H18 | 120.0° | 120.0° |
| C25 | C21 | N20 | H28 | 64.2° | 95.0° |
| C21 | N20 | C19 | C10 | 0.1° | 180.0° |
| C21 | N20 | C19 | H28 | 180.0° | 180.0° |
| C21 | N20 | C19 | O26 | 179.7° | 0.0° |
| N20 | C21 | C25 | H16 | 60.9° | 60.0° |
| N20 | C21 | C25 | H17 | 179.0° | 179.9° |
| N20 | C21 | C25 | H18 | 59.0° | 60.0° |
| N9 | C10 | C11 | C19 | 122.1° | 120.0° |
| N9 | C10 | C11 | H6 | 119.0° | 120.0° |
| N9 | C10 | C19 | H6 | 123.0° | 120.1° |
| N9 | C10 | C19 | N20 | 88.4° | 180.0° |
| C10 | N9 | C8 | H29 | 180.0° | 179.9° |
| N9 | C10 | C11 | C12 | 4.2° | 65.0° |
| N9 | C10 | C19 | O26 | 91.4° | 0.1° |
| C10 | N9 | C8 | C7 | 179.0° | 180.0° |
| C10 | N9 | C8 | O27 | 0.8° | 0.1° |
| N9 | C10 | C11 | H7 | 125.0° | 55.0° |
| N9 | C10 | C11 | H8 | 116.6° | 175.0° |
| C11 | C10 | C19 | H6 | 118.7° | 120.0° |
| C11 | C10 | C19 | N20 | 153.3° | 60.1° |
| C11 | C10 | N9 | C8 | 124.8° | 155.0° |
| C10 | C11 | C12 | H7 | 120.8° | 120.1° |
| C10 | C11 | C12 | H8 | 120.8° | 120.0° |
| C11 | C10 | C19 | O26 | 26.9° | 120.0° |
| C10 | C11 | C12 | C13 | 164.8° | 180.0° |
| C10 | C11 | H7 | H8 | 117.6° | 120.0° |
| C10 | C11 | C12 | H9 | 74.8° | 59.9° |
| C10 | C11 | C12 | H10 | 44.3° | 60.0° |
| C11 | C10 | N9 | H29 | 55.2° | 25.0° |
| C10 | C19 | N20 | O26 | 179.8° | 179.9° |
| C19 | C10 | N9 | C8 | 5.3° | 85.0° |
| C19 | C10 | C11 | C12 | 117.9° | 175.0° |
| C19 | C10 | C11 | H7 | 2.9° | 64.9° |
| C19 | C10 | C11 | H8 | 121.3° | 55.0° |
| C10 | C19 | N20 | H28 | 179.9° | 0.0° |
| C19 | C10 | N9 | H29 | 174.7° | 94.9° |
| N20 | C19 | C10 | H6 | 34.6° | 60.0° |
| C19 | N20 | C21 | H15 | 4.9° | 35.1° |
| N9 | C8 | C7 | O27 | 179.8° | 179.9° |
| N9 | C8 | C7 | C6 | 159.1° | 180.0° |
| C8 | N9 | C10 | H6 | 117.2° | 35.1° |
| N9 | C8 | C7 | H21 | 79.5° | 59.9° |
| N9 | C8 | C7 | H22 | 37.7° | 60.1° |
| C11 | C12 | C13 | H9 | 120.5° | 120.0° |
| C11 | C12 | C13 | H10 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 113.8° | 180.0° |
| C12 | C11 | C10 | H6 | 123.2° | 54.9° |
| C12 | C11 | H7 | H8 | 117.6° | 120.0° |
| C11 | C12 | H9 | H10 | 118.5° | 120.0° |
| C11 | C12 | C13 | H11 | 125.3° | 60.0° |
| C11 | C12 | C13 | H12 | 7.1° | 60.0° |
| O26 | C19 | C10 | H6 | 145.6° | 120.0° |
| O26 | C19 | N20 | H28 | 0.3° | 180.0° |
| N15 | C14 | C13 | C12 | 32.1° | 65.0° |
| N15 | C14 | C13 | C16 | 120.2° | 120.0° |
| N15 | C14 | C13 | H13 | 122.2° | 120.0° |
| N15 | C14 | C16 | H13 | 119.7° | 120.0° |
| N15 | C14 | C16 | N17 | 27.9° | 160.0° |
| N15 | C14 | C16 | O18 | 150.7° | 20.0° |
| N15 | C14 | C13 | H11 | 88.8° | 55.0° |
| N15 | C14 | C13 | H12 | 153.0° | 175.0° |
| C14 | N15 | H23 | H24 | 120.0° | 124.0° |
| C8 | C7 | C6 | H21 | 121.4° | 120.0° |
| C8 | C7 | C6 | H22 | 121.4° | 119.9° |
| C8 | C7 | C6 | C2 | 144.2° | 180.0° |
| C8 | C7 | C6 | H19 | 96.0° | 59.9° |
| C8 | C7 | C6 | H20 | 24.4° | 60.0° |
| C8 | C7 | H21 | H22 | 115.5° | 120.0° |
| C7 | C8 | N9 | H29 | 1.0° | 0.1° |
| O27 | C8 | C7 | C6 | 21.1° | 0.0° |
| O27 | C8 | C7 | H21 | 100.3° | 120.0° |
| O27 | C8 | C7 | H22 | 142.5° | 120.0° |
| O27 | C8 | N9 | H29 | 179.2° | 180.0° |
| C12 | C13 | C14 | H11 | 120.9° | 120.0° |
| C12 | C13 | C14 | H12 | 120.9° | 120.0° |
| C12 | C13 | C14 | C16 | 152.2° | 175.0° |
| C13 | C12 | C11 | H7 | 44.0° | 60.0° |
| C13 | C12 | C11 | H8 | 74.5° | 60.0° |
| C13 | C12 | H9 | H10 | 118.5° | 120.0° |
| C12 | C13 | H11 | H12 | 117.2° | 120.0° |
| C12 | C13 | C14 | H13 | 90.2° | 55.0° |
| C7 | C6 | C2 | H19 | 119.8° | 120.0° |
| C7 | C6 | C2 | H20 | 119.8° | 120.0° |
| C7 | C6 | C2 | N1 | 35.4° | 65.0° |
| C7 | C6 | C2 | C3 | 154.7° | 175.0° |
| C7 | C6 | C2 | H14 | 84.5° | 55.1° |
| C7 | C6 | H19 | H20 | 120.6° | 120.0° |
| C6 | C7 | H21 | H22 | 115.5° | 120.0° |
| C13 | C14 | C16 | H13 | 117.6° | 120.0° |
| C13 | C14 | C16 | N17 | 150.6° | 80.1° |
| C13 | C14 | C16 | O18 | 28.0° | 100.0° |
| C14 | C13 | C12 | H9 | 6.7° | 60.0° |
| C14 | C13 | C12 | H10 | 125.7° | 60.0° |
| C14 | C13 | H11 | H12 | 117.2° | 120.0° |
| C13 | C14 | N15 | H23 | 180.0° | 60.0° |
| C13 | C14 | N15 | H24 | 60.0° | 176.0° |
| C14 | C16 | N17 | O18 | 178.6° | 179.9° |
| C16 | C14 | C13 | H11 | 31.4° | 65.0° |
| C16 | C14 | C13 | H12 | 86.9° | 55.0° |
| C16 | C14 | N15 | H23 | 60.5° | 60.0° |
| C16 | C14 | N15 | H24 | 179.5° | 64.0° |
| C14 | C16 | N17 | H26 | 178.6° | 0.1° |
| C14 | C16 | N17 | H27 | 1.4° | 180.0° |
| C6 | C2 | C3 | O5 | 104.1° | 100.0° |
| C6 | C2 | N1 | C3 | 123.1° | 120.0° |
| C6 | C2 | N1 | H14 | 119.3° | 120.0° |
| C6 | C2 | C3 | H14 | 120.7° | 119.9° |
| C6 | C2 | C3 | N4 | 74.0° | 80.0° |
| C6 | C2 | N1 | H1 | 180.0° | 64.0° |
| C6 | C2 | N1 | H2 | 60.0° | 60.0° |
| C2 | C6 | H19 | H20 | 120.6° | 120.0° |
| C2 | C6 | C7 | H21 | 22.8° | 60.0° |
| C2 | C6 | C7 | H22 | 94.5° | 60.0° |
| O5 | C3 | C2 | N1 | 17.0° | 20.0° |
| O5 | C3 | C2 | N4 | 178.1° | 180.0° |
| O5 | C3 | N4 | H4 | 0.0° | 180.0° |
| O5 | C3 | N4 | H5 | 180.0° | 0.0° |
| O5 | C3 | C2 | H14 | 135.2° | 140.0° |
| N1 | C2 | C3 | H14 | 118.2° | 120.1° |
| N1 | C2 | C3 | N4 | 164.9° | 160.0° |
| C2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C2 | C6 | H19 | 84.4° | 175.0° |
| N1 | C2 | C6 | H20 | 155.2° | 55.0° |
| N17 | C16 | C14 | H13 | 91.8° | 40.0° |
| C16 | N17 | H26 | H27 | 180.0° | 179.9° |
| O18 | C16 | C14 | H13 | 89.6° | 139.9° |
| O18 | C16 | N17 | H26 | 0.0° | 180.0° |
| O18 | C16 | N17 | H27 | 180.0° | 0.1° |
| C3 | C2 | N1 | H1 | 56.9° | 176.0° |
| C3 | C2 | N1 | H2 | 177.0° | 60.0° |
| C2 | C3 | N4 | H4 | 178.0° | 0.0° |
| C2 | C3 | N4 | H5 | 1.9° | 179.9° |
| C3 | C2 | C6 | H19 | 34.9° | 55.0° |
| C3 | C2 | C6 | H20 | 85.5° | 65.0° |
| C3 | N4 | H4 | H5 | 180.0° | 180.0° |
| N4 | C3 | C2 | H14 | 46.7° | 40.0° |
| H1 | N1 | C2 | H14 | 60.7° | 56.0° |
| H2 | N1 | C2 | H14 | 59.3° | 180.0° |
| H6 | C10 | C11 | H7 | 116.0° | 175.0° |
| H6 | C10 | C11 | H8 | 2.4° | 65.0° |
| H6 | C10 | N9 | H29 | 62.8° | 145.0° |
| H7 | C11 | C12 | H9 | 164.5° | 180.0° |
| H7 | C11 | C12 | H10 | 76.5° | 60.0° |
| H8 | C11 | C12 | H9 | 46.0° | 60.0° |
| H8 | C11 | C12 | H10 | 165.1° | 180.0° |
| H9 | C12 | C13 | H11 | 114.2° | NaN° |
| H9 | C12 | C13 | H12 | 127.6° | 60.0° |
| H10 | C12 | C13 | H11 | 4.9° | 60.0° |
| H10 | C12 | C13 | H12 | 113.3° | 180.0° |
| H11 | C13 | C14 | H13 | 148.9° | 175.0° |
| H12 | C13 | C14 | H13 | 30.7° | 65.0° |
| H13 | C14 | N15 | H23 | 58.4° | 180.0° |
| H13 | C14 | N15 | H24 | 61.6° | 56.0° |
| H14 | C2 | C6 | H19 | 155.7° | 65.0° |
| H14 | C2 | C6 | H20 | 35.3° | 175.1° |
| H15 | C21 | C25 | H16 | 60.4° | 60.0° |
| H15 | C21 | C25 | H17 | 59.7° | 60.0° |
| H15 | C21 | C25 | H18 | 179.6° | 179.9° |
| H15 | C21 | N20 | H28 | 175.1° | 144.9° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
| H19 | C6 | C7 | H21 | 142.6° | 180.0° |
| H19 | C6 | C7 | H22 | 25.4° | 60.0° |
| H20 | C6 | C7 | H21 | 97.0° | 60.0° |
| H20 | C6 | C7 | H22 | 145.8° | 180.0° |
