6PY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C14 | doub | 1.30Å | 1.30Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| O8 | C8 | sing | 1.43Å | 1.36Å | |
| N5 | C10 | sing | 1.35Å | 1.42Å | |
| N5 | C5 | sing | 1.47Å | 1.42Å | |
| C14 | N15 | sing | 1.38Å | 1.39Å | |
| C14 | N4 | sing | 1.38Å | 1.43Å | |
| C10 | O10 | doub | 1.21Å | 1.17Å | |
| O9 | C9 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N4 | sing | 1.46Å | 1.41Å | |
| C4 | C3 | sing | 1.50Å | 1.55Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.38Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | O7 | sing | 1.45Å | 1.36Å | |
| O23 | C21 | doub | 1.22Å | 1.17Å | |
| C3 | C2 | doub | 1.32Å | 1.35Å | |
| O6 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.47Å | 1.51Å | |
| O7 | C21 | sing | 1.35Å | 1.39Å | |
| C21 | N22 | sing | 1.35Å | 1.43Å | |
| C1 | O1A | doub | 1.22Å | 1.21Å | |
| C1 | O1B | sing | 1.35Å | 1.23Å | |
| N22 | C20 | sing | 1.47Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | O18 | sing | 1.43Å | 1.40Å | |
| O18 | C17 | sing | 1.43Å | 1.40Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| N15 | H21 | sing | 0.97Å | 1.00Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N22 | H25 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O1B | HOB1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C14 | N15 | 121.6° | 120.0° |
| N16 | C14 | N4 | 122.3° | 120.0° |
| C14 | N16 | H22 | 112.0° | 120.0° |
| C11 | C10 | N5 | 118.8° | 120.0° |
| C11 | C10 | O10 | 118.4° | 119.9° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.5° |
| O8 | C8 | C7 | 108.6° | 109.5° |
| O8 | C8 | C9 | 111.6° | 109.4° |
| O8 | C8 | H8 | 109.7° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C10 | N5 | C5 | 122.6° | 119.9° |
| N5 | C10 | O10 | 122.7° | 120.1° |
| C10 | N5 | HN5 | 118.7° | 120.1° |
| N5 | C5 | C4 | 114.4° | 109.8° |
| N5 | C5 | C6 | 111.1° | 109.6° |
| N5 | C5 | H5 | 108.0° | 109.8° |
| C5 | N5 | HN5 | 118.7° | 120.0° |
| N15 | C14 | N4 | 116.2° | 120.0° |
| C14 | N15 | H20 | 120.0° | 120.0° |
| C14 | N15 | H21 | 120.0° | 120.0° |
| C14 | N4 | C4 | 120.9° | 120.0° |
| C14 | N4 | HN41 | 119.6° | 119.9° |
| O9 | C9 | C8 | 114.9° | 109.5° |
| O9 | C9 | H91 | 108.1° | 109.5° |
| O9 | C9 | H92 | 108.1° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| C5 | C4 | N4 | 106.5° | 109.4° |
| C5 | C4 | C3 | 111.7° | 109.5° |
| C4 | C5 | C6 | 109.6° | 108.2° |
| C4 | C5 | H5 | 106.6° | 109.7° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| N4 | C4 | C3 | 111.6° | 109.5° |
| C4 | N4 | HN41 | 119.6° | 120.0° |
| N4 | C4 | H4 | 110.2° | 109.5° |
| C4 | C3 | C2 | 120.0° | 122.3° |
| C3 | C4 | H4 | 108.3° | 109.4° |
| C4 | C3 | H3 | 120.0° | 118.8° |
| C5 | C6 | C7 | 112.8° | 109.7° |
| C5 | C6 | O6 | 109.3° | 108.3° |
| C5 | C6 | H6 | 108.1° | 109.7° |
| C6 | C5 | H5 | 106.6° | 109.7° |
| C7 | C6 | O6 | 107.9° | 109.7° |
| C6 | C7 | C8 | 112.2° | 109.5° |
| C6 | C7 | O7 | 108.3° | 109.5° |
| C7 | C6 | H6 | 108.5° | 109.7° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C6 | O6 | C2 | 123.6° | 117.6° |
| O6 | C6 | H6 | 110.3° | 109.7° |
| C7 | C8 | C9 | 111.5° | 109.5° |
| C8 | C7 | O7 | 107.4° | 109.4° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C7 | C8 | H8 | 107.5° | 109.5° |
| C9 | C8 | H8 | 107.8° | 109.5° |
| C8 | C9 | H91 | 108.1° | 109.5° |
| C8 | C9 | H92 | 108.1° | 109.5° |
| C7 | O7 | C21 | 117.9° | 117.0° |
| O7 | C7 | H7 | 111.1° | 109.5° |
| O23 | C21 | O7 | 123.0° | 120.0° |
| O23 | C21 | N22 | 121.4° | 120.0° |
| C3 | C2 | O6 | 120.0° | 123.0° |
| C3 | C2 | C1 | 121.3° | 118.5° |
| C2 | C3 | H3 | 120.0° | 118.9° |
| O6 | C2 | C1 | 118.7° | 118.5° |
| C2 | C1 | O1A | 121.0° | 119.9° |
| C2 | C1 | O1B | 119.2° | 120.0° |
| O7 | C21 | N22 | 115.5° | 120.0° |
| C21 | N22 | C20 | 121.5° | 120.0° |
| C21 | N22 | H25 | 119.3° | 120.0° |
| O1A | C1 | O1B | 119.6° | 120.0° |
| C1 | O1B | HOB1 | 109.5° | 117.0° |
| N22 | C20 | C19 | 110.5° | 109.4° |
| N22 | C20 | H10 | 109.2° | 109.5° |
| N22 | C20 | H11 | 109.2° | 109.4° |
| C20 | N22 | H25 | 119.2° | 120.0° |
| C20 | C19 | O18 | 106.4° | 109.5° |
| C19 | C20 | H10 | 109.2° | 109.4° |
| C19 | C20 | H11 | 109.2° | 109.5° |
| C20 | C19 | H23 | 110.2° | 109.4° |
| C20 | C19 | H24 | 110.2° | 109.5° |
| C19 | O18 | C17 | 116.3° | 114.0° |
| O18 | C19 | H23 | 110.2° | 109.5° |
| O18 | C19 | H24 | 110.2° | 109.5° |
| O18 | C17 | H2 | 109.5° | 109.4° |
| O18 | C17 | H1 | 109.5° | 109.5° |
| O18 | C17 | H9 | 109.5° | 109.5° |
| H2 | C17 | H1 | 109.5° | 109.5° |
| H2 | C17 | H9 | 109.5° | 109.4° |
| H1 | C17 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H20 | N15 | H21 | 120.0° | 120.0° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C14 | N15 | N4 | 178.7° | 180.0° |
| N16 | C14 | N4 | C4 | 1.7° | 179.7° |
| N16 | C14 | N4 | HN41 | 178.3° | 0.0° |
| N16 | C14 | N15 | H20 | 178.6° | 180.0° |
| N16 | C14 | N15 | H21 | 1.3° | 0.0° |
| C11 | C10 | N5 | O10 | 179.3° | 180.0° |
| C11 | C10 | N5 | C5 | 179.4° | 180.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.6° | 0.0° |
| O8 | C8 | C9 | O9 | 56.9° | 64.9° |
| O8 | C8 | C7 | C6 | 58.7° | 60.0° |
| O8 | C8 | C7 | C9 | 123.4° | 120.0° |
| O8 | C8 | C7 | H8 | 118.7° | 120.0° |
| O8 | C8 | C9 | H8 | 120.6° | 120.0° |
| O8 | C8 | C7 | O7 | 177.6° | 180.0° |
| O8 | C8 | C7 | H7 | 62.0° | 60.0° |
| O8 | C8 | C9 | H91 | 177.7° | 175.0° |
| O8 | C8 | C9 | H92 | 63.9° | 55.0° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 102.8° | 86.2° |
| C10 | N5 | C5 | C6 | 132.4° | 155.0° |
| N5 | C10 | C11 | H111 | 179.3° | 90.0° |
| N5 | C10 | C11 | H112 | 59.3° | 150.0° |
| N5 | C10 | C11 | H113 | 60.7° | 30.0° |
| C10 | N5 | C5 | H5 | 15.8° | 34.4° |
| C5 | N5 | C10 | O10 | 0.1° | 0.0° |
| N5 | C5 | C4 | C6 | 125.6° | 119.6° |
| N5 | C5 | C4 | H5 | 119.4° | 120.7° |
| N5 | C5 | C4 | N4 | 67.9° | 73.2° |
| N5 | C5 | C4 | C3 | 170.0° | 166.8° |
| N5 | C5 | C6 | H5 | 117.5° | 120.6° |
| N5 | C5 | C6 | C7 | 56.6° | 57.6° |
| N5 | C5 | C6 | O6 | 176.6° | 177.3° |
| N5 | C5 | C6 | H6 | 63.3° | 63.0° |
| N5 | C5 | C4 | H4 | 50.7° | 46.8° |
| N15 | C14 | N4 | C4 | 177.0° | 0.3° |
| N15 | C14 | N4 | HN41 | 3.0° | 180.0° |
| C14 | N15 | H20 | H21 | 180.0° | 180.0° |
| N15 | C14 | N16 | H22 | 178.6° | 180.0° |
| C14 | N4 | C4 | C5 | 90.9° | 154.8° |
| C14 | N4 | C4 | HN41 | 180.0° | 179.7° |
| C14 | N4 | C4 | C3 | 147.0° | 85.3° |
| C14 | N4 | C4 | H4 | 26.6° | 34.7° |
| N4 | C14 | N15 | H20 | 0.0° | 0.0° |
| N4 | C14 | N15 | H21 | 180.0° | 180.0° |
| N4 | C14 | N16 | H22 | 0.0° | 0.0° |
| O10 | C10 | C11 | H111 | 0.0° | 90.0° |
| O10 | C10 | C11 | H112 | 120.0° | 30.0° |
| O10 | C10 | C11 | H113 | 120.0° | 150.0° |
| O10 | C10 | N5 | HN5 | 179.9° | 180.0° |
| O9 | C9 | C8 | C7 | 64.7° | 175.1° |
| O9 | C9 | C8 | H91 | 120.8° | 120.1° |
| O9 | C9 | C8 | H92 | 120.8° | 120.0° |
| O9 | C9 | C8 | H8 | 177.5° | 55.0° |
| O9 | C9 | H91 | H92 | 117.5° | 120.0° |
| C5 | C4 | N4 | C3 | 122.1° | 120.0° |
| C5 | C4 | N4 | H4 | 117.5° | 120.1° |
| C5 | C4 | C3 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | H5 | 115.0° | 119.7° |
| C4 | C5 | C6 | C7 | 176.0° | 177.3° |
| C4 | C5 | C6 | O6 | 55.9° | 63.0° |
| C5 | C4 | C3 | C2 | 21.1° | 17.6° |
| C5 | C4 | N4 | HN41 | 89.1° | 25.0° |
| C4 | C5 | C6 | H6 | 64.2° | 56.7° |
| C5 | C4 | C3 | H3 | 158.9° | 162.4° |
| C4 | C5 | N5 | HN5 | 77.2° | 93.7° |
| N4 | C4 | C3 | H4 | 121.4° | 120.0° |
| N4 | C4 | C5 | C6 | 166.5° | 167.2° |
| N4 | C4 | C3 | C2 | 140.2° | 137.5° |
| N4 | C4 | C5 | H5 | 51.5° | 47.5° |
| N4 | C4 | C3 | H3 | 39.8° | 42.4° |
| C3 | C4 | C5 | C6 | 44.4° | 47.2° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O6 | 6.8° | 0.4° |
| C4 | C3 | C2 | C1 | 172.5° | 179.6° |
| C3 | C4 | N4 | HN41 | 33.1° | 95.0° |
| C3 | C4 | C5 | H5 | 70.6° | 72.5° |
| C5 | C6 | C7 | O6 | 120.9° | 118.8° |
| C5 | C6 | C7 | H6 | 119.7° | 120.6° |
| C5 | C6 | O6 | H6 | 118.7° | 119.7° |
| C5 | C6 | C7 | C8 | 176.5° | 173.8° |
| C5 | C6 | C7 | O7 | 65.1° | 53.9° |
| C5 | C6 | O6 | C2 | 45.7° | 47.9° |
| C6 | C5 | C4 | H4 | 74.9° | 72.8° |
| C5 | C6 | C7 | H7 | 55.9° | 66.1° |
| C6 | C5 | N5 | HN5 | 47.6° | 25.0° |
| C7 | C6 | O6 | H6 | 118.3° | 120.6° |
| C6 | C7 | C8 | O7 | 118.9° | 120.0° |
| C6 | C7 | C8 | H7 | 120.7° | 120.0° |
| C6 | C7 | C8 | C9 | 177.9° | 180.0° |
| C6 | C7 | O7 | H7 | 119.7° | 120.0° |
| C7 | C6 | O6 | C2 | 168.7° | 167.6° |
| C6 | C7 | O7 | C21 | 127.1° | 150.0° |
| C7 | C6 | C5 | H5 | 60.9° | 63.0° |
| C6 | C7 | C8 | H8 | 60.0° | 60.0° |
| O6 | C6 | C7 | C8 | 62.6° | 55.0° |
| O6 | C6 | C7 | O7 | 55.8° | 65.0° |
| C6 | O6 | C2 | C3 | 20.8° | 16.7° |
| C6 | O6 | C2 | C1 | 158.5° | 163.3° |
| O6 | C6 | C5 | H5 | 59.1° | 56.7° |
| O6 | C6 | C7 | H7 | 176.8° | 175.0° |
| C7 | C8 | C9 | H8 | 117.8° | 120.0° |
| C8 | C7 | O7 | H7 | 118.9° | 120.0° |
| C8 | C7 | O7 | C21 | 111.5° | 90.0° |
| C8 | C7 | C6 | H6 | 56.8° | 65.6° |
| C7 | C8 | C9 | H91 | 56.0° | 55.0° |
| C7 | C8 | C9 | H92 | 174.5° | 65.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C9 | C8 | C7 | O7 | 59.0° | 60.0° |
| C9 | C8 | C7 | H7 | 61.4° | 60.0° |
| C8 | C9 | H91 | H92 | 117.6° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C8 | O8 | HO8 | 56.7° | 60.1° |
| C7 | O7 | C21 | O23 | 16.5° | 0.0° |
| C7 | O7 | C21 | N22 | 163.6° | 180.0° |
| O7 | C7 | C6 | H6 | 175.2° | 174.4° |
| O7 | C7 | C8 | H8 | 58.9° | 60.0° |
| O23 | C21 | O7 | N22 | 179.9° | 180.0° |
| O23 | C21 | N22 | C20 | 1.2° | 0.0° |
| O23 | C21 | N22 | H25 | 178.8° | 180.0° |
| C3 | C2 | O6 | C1 | 179.3° | 180.0° |
| C3 | C2 | C1 | O1A | 0.7° | 0.0° |
| C3 | C2 | C1 | O1B | 175.6° | 180.0° |
| C2 | C3 | C4 | H4 | 98.3° | 102.5° |
| O6 | C2 | C1 | O1A | 180.0° | 180.0° |
| O6 | C2 | C1 | O1B | 3.7° | 0.0° |
| C2 | O6 | C6 | H6 | 73.0° | 71.8° |
| O6 | C2 | C3 | H3 | 173.2° | 179.6° |
| C2 | C1 | O1A | O1B | 176.2° | 180.0° |
| C1 | C2 | C3 | H3 | 7.5° | 0.5° |
| C2 | C1 | O1B | HOB1 | 176.3° | 180.0° |
| O7 | C21 | N22 | C20 | 178.9° | 180.0° |
| C21 | O7 | C7 | H7 | 7.5° | 30.0° |
| O7 | C21 | N22 | H25 | 1.1° | 0.1° |
| C21 | N22 | C20 | H25 | 180.0° | 179.9° |
| C21 | N22 | C20 | C19 | 99.1° | 180.0° |
| C21 | N22 | C20 | H10 | 140.7° | 60.0° |
| C21 | N22 | C20 | H11 | 21.0° | 60.1° |
| O1A | C1 | O1B | HOB1 | 0.0° | 0.1° |
| N22 | C20 | C19 | H10 | 120.2° | 120.0° |
| N22 | C20 | C19 | H11 | 120.2° | 120.0° |
| N22 | C20 | C19 | O18 | 41.8° | 65.0° |
| N22 | C20 | H10 | H11 | 119.5° | 120.0° |
| N22 | C20 | C19 | H23 | 161.3° | 175.1° |
| N22 | C20 | C19 | H24 | 77.7° | 55.0° |
| C20 | C19 | O18 | H23 | 119.5° | 119.9° |
| C20 | C19 | O18 | H24 | 119.5° | 120.0° |
| C20 | C19 | O18 | C17 | 142.4° | 179.9° |
| C19 | C20 | H10 | H11 | 119.5° | 120.0° |
| C20 | C19 | H23 | H24 | 121.4° | 120.1° |
| C19 | C20 | N22 | H25 | 80.9° | 0.0° |
| C19 | O18 | C17 | H2 | 180.0° | 60.0° |
| C19 | O18 | C17 | H1 | 60.0° | 180.0° |
| C19 | O18 | C17 | H9 | 60.0° | 60.0° |
| O18 | C19 | C20 | H10 | 78.4° | 175.0° |
| O18 | C19 | C20 | H11 | 162.0° | 55.0° |
| O18 | C19 | H23 | H24 | 121.4° | 120.0° |
| O18 | C17 | H2 | H1 | 120.0° | 120.0° |
| O18 | C17 | H2 | H9 | 120.0° | 120.0° |
| O18 | C17 | H1 | H9 | 120.0° | 120.0° |
| C17 | O18 | C19 | H23 | 22.9° | 60.0° |
| C17 | O18 | C19 | H24 | 98.1° | 60.0° |
| HN41 | N4 | C4 | H4 | 153.4° | 145.0° |
| H2 | C17 | H1 | H9 | 120.0° | 120.0° |
| H10 | C20 | C19 | H23 | 41.1° | 55.1° |
| H10 | C20 | C19 | H24 | 162.1° | 65.0° |
| H10 | C20 | N22 | H25 | 39.3° | 119.9° |
| H11 | C20 | C19 | H23 | 78.5° | 65.0° |
| H11 | C20 | C19 | H24 | 42.4° | 175.0° |
| H11 | C20 | N22 | H25 | 159.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 179.2° | 176.4° |
| H6 | C6 | C7 | H7 | 63.7° | 54.4° |
| H5 | C5 | C4 | H4 | 170.1° | 167.5° |
| H5 | C5 | N5 | HN5 | 164.2° | 145.6° |
| H4 | C4 | C3 | H3 | 81.7° | 77.6° |
| H7 | C7 | C8 | H8 | 179.3° | 180.0° |
| H8 | C8 | C9 | H91 | 61.8° | 65.1° |
| H8 | C8 | C9 | H92 | 56.7° | 175.0° |
| H8 | C8 | O8 | HO8 | 62.7° | 180.0° |
| H91 | C9 | O9 | HO9 | 59.2° | 59.9° |
| H92 | C9 | O9 | HO9 | 59.2° | 60.0° |
