9DK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O73 | C72 | doub | 1.21Å | 1.24Å | |
| C76 | C77 | sing | 1.51Å | 1.50Å | |
| C76 | C75 | sing | 1.53Å | 1.53Å | |
| C78 | C77 | doub | 1.35Å | 1.39Å | Aromatic |
| C78 | N79 | sing | 1.37Å | 1.37Å | Aromatic |
| O68 | C67 | doub | 1.21Å | 1.23Å | |
| C77 | N81 | sing | 1.34Å | 1.32Å | Aromatic |
| N79 | C80 | sing | 1.35Å | 1.37Å | Aromatic |
| C67 | C69 | sing | 1.51Å | 1.56Å | |
| C72 | N74 | sing | 1.35Å | 1.35Å | |
| C72 | C69 | sing | 1.51Å | 1.56Å | |
| N81 | C80 | doub | 1.30Å | 1.31Å | Aromatic |
| C75 | N74 | sing | 1.46Å | 1.47Å | |
| C69 | C70 | sing | 1.53Å | 1.57Å | |
| C69 | C71 | sing | 1.53Å | 1.55Å | |
| C70 | H2 | sing | 1.09Å | 1.10Å | |
| C70 | H3 | sing | 1.09Å | 1.10Å | |
| C70 | H4 | sing | 1.09Å | 1.10Å | |
| C71 | H5 | sing | 1.09Å | 1.10Å | |
| C71 | H6 | sing | 1.09Å | 1.10Å | |
| C71 | H7 | sing | 1.09Å | 1.10Å | |
| C75 | H8 | sing | 1.09Å | 1.10Å | |
| C75 | H9 | sing | 1.09Å | 1.10Å | |
| C76 | H10 | sing | 1.09Å | 1.10Å | |
| C76 | H11 | sing | 1.09Å | 1.10Å | |
| C78 | H12 | sing | 1.08Å | 1.08Å | |
| C80 | H13 | sing | 1.08Å | 1.08Å | |
| N74 | H14 | sing | 0.97Å | 1.00Å | |
| N79 | H15 | sing | 0.97Å | 1.00Å | |
| C67 | O1 | sing | 1.34Å | 1.35Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O73 | C72 | N74 | 122.9° | 120.0° |
| O73 | C72 | C69 | 119.9° | 120.0° |
| C77 | C76 | C75 | 111.6° | 109.5° |
| C76 | C77 | C78 | 129.5° | 126.0° |
| C76 | C77 | N81 | 118.8° | 126.0° |
| C77 | C76 | H10 | 109.0° | 109.5° |
| C77 | C76 | H11 | 108.9° | 109.5° |
| C76 | C75 | N74 | 118.8° | 109.5° |
| C76 | C75 | H8 | 107.1° | 109.5° |
| C76 | C75 | H9 | 107.1° | 109.5° |
| C75 | C76 | H10 | 108.9° | 109.4° |
| C75 | C76 | H11 | 108.9° | 109.4° |
| C77 | C78 | N79 | 104.6° | 106.8° |
| C78 | C77 | N81 | 111.7° | 108.0° |
| C77 | C78 | H12 | 127.7° | 126.5° |
| C78 | N79 | C80 | 105.9° | 107.2° |
| N79 | C78 | H12 | 127.7° | 126.6° |
| C78 | N79 | H15 | 127.0° | 126.4° |
| O68 | C67 | C69 | 121.5° | 120.0° |
| O68 | C67 | O1 | 122.4° | 120.0° |
| C77 | N81 | C80 | 105.4° | 109.3° |
| N79 | C80 | N81 | 112.3° | 108.7° |
| N79 | C80 | H13 | 123.8° | 125.6° |
| C80 | N79 | H15 | 127.0° | 126.4° |
| C67 | C69 | C72 | 110.0° | 109.5° |
| C67 | C69 | C70 | 109.3° | 109.4° |
| C67 | C69 | C71 | 110.9° | 109.5° |
| C69 | C67 | O1 | 116.1° | 120.0° |
| N74 | C72 | C69 | 117.2° | 120.0° |
| C72 | N74 | C75 | 130.5° | 120.0° |
| C72 | N74 | H14 | 114.7° | 119.9° |
| C72 | C69 | C70 | 111.0° | 109.5° |
| C72 | C69 | C71 | 108.3° | 109.5° |
| N81 | C80 | H13 | 123.9° | 125.7° |
| N74 | C75 | H8 | 107.1° | 109.5° |
| N74 | C75 | H9 | 107.1° | 109.4° |
| C75 | N74 | H14 | 114.7° | 120.0° |
| C70 | C69 | C71 | 107.3° | 109.5° |
| C69 | C70 | H2 | 109.5° | 109.5° |
| C69 | C70 | H3 | 109.5° | 109.4° |
| C69 | C70 | H4 | 109.5° | 109.5° |
| C69 | C71 | H5 | 109.5° | 109.5° |
| C69 | C71 | H6 | 109.5° | 109.5° |
| C69 | C71 | H7 | 109.5° | 109.5° |
| H2 | C70 | H3 | 109.4° | 109.5° |
| H2 | C70 | H4 | 109.4° | 109.4° |
| H3 | C70 | H4 | 109.5° | 109.5° |
| H5 | C71 | H6 | 109.4° | 109.4° |
| H5 | C71 | H7 | 109.4° | 109.4° |
| H6 | C71 | H7 | 109.5° | 109.5° |
| H8 | C75 | H9 | 109.5° | 109.5° |
| H10 | C76 | H11 | 109.4° | 109.5° |
| C67 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O73 | C72 | C69 | C67 | 1.0° | 0.0° |
| O73 | C72 | N74 | C69 | 179.5° | 180.0° |
| O73 | C72 | N74 | C75 | 0.4° | 0.0° |
| O73 | C72 | C69 | C70 | 120.1° | 120.0° |
| O73 | C72 | C69 | C71 | 122.3° | 120.0° |
| O73 | C72 | N74 | H14 | 179.6° | 180.0° |
| C77 | C76 | C75 | H10 | 120.4° | 120.0° |
| C77 | C76 | C75 | H11 | 120.3° | 120.0° |
| C76 | C77 | C78 | N81 | 179.5° | 179.8° |
| C76 | C77 | C78 | N79 | 179.7° | 180.0° |
| C76 | C77 | N81 | C80 | 179.8° | 179.8° |
| C77 | C76 | C75 | N74 | 66.7° | 180.0° |
| C77 | C76 | C75 | H8 | 172.0° | 60.0° |
| C77 | C76 | C75 | H9 | 54.6° | 60.0° |
| C77 | C76 | H10 | H11 | 119.0° | 120.0° |
| C76 | C77 | C78 | H12 | 0.3° | 0.0° |
| C75 | C76 | C77 | C78 | 100.0° | 125.3° |
| C75 | C76 | C77 | N81 | 80.4° | 55.0° |
| C76 | C75 | N74 | C72 | 25.3° | 180.0° |
| C76 | C75 | N74 | H8 | 121.3° | 120.0° |
| C76 | C75 | N74 | H9 | 121.3° | 120.0° |
| C76 | C75 | H8 | H9 | 115.8° | 120.0° |
| C75 | C76 | H10 | H11 | 119.0° | 119.9° |
| C76 | C75 | N74 | H14 | 154.7° | 0.0° |
| C77 | C78 | N79 | H12 | 180.0° | 180.0° |
| C77 | C78 | N79 | C80 | 0.1° | 0.0° |
| C78 | C77 | N81 | C80 | 0.2° | 0.4° |
| C78 | C77 | C76 | H10 | 20.3° | 5.3° |
| C78 | C77 | C76 | H11 | 139.6° | 114.7° |
| C77 | C78 | N79 | H15 | 179.9° | 180.0° |
| N79 | C78 | C77 | N81 | 0.2° | 0.3° |
| C78 | N79 | C80 | H15 | 180.0° | 180.0° |
| C78 | N79 | C80 | N81 | 0.0° | 0.2° |
| C78 | N79 | C80 | H13 | 180.0° | 180.0° |
| O68 | C67 | C69 | O1 | 179.8° | 179.7° |
| O68 | C67 | C69 | C72 | 68.0° | 0.3° |
| O68 | C67 | C69 | C70 | 169.9° | 120.3° |
| O68 | C67 | C69 | C71 | 51.8° | 119.8° |
| O68 | C67 | O1 | H1 | 0.0° | 0.3° |
| C77 | N81 | C80 | N79 | 0.1° | 0.4° |
| N81 | C77 | C76 | H10 | 159.2° | 175.0° |
| N81 | C77 | C76 | H11 | 39.9° | 65.0° |
| N81 | C77 | C78 | H12 | 179.8° | 179.8° |
| C77 | N81 | C80 | H13 | 179.9° | 179.8° |
| N79 | C80 | N81 | H13 | 180.0° | 179.8° |
| C80 | N79 | C78 | H12 | 179.9° | 180.0° |
| C67 | C69 | C72 | N74 | 179.5° | 180.0° |
| C67 | C69 | C72 | C70 | 121.1° | 120.0° |
| C67 | C69 | C72 | C71 | 121.3° | 120.0° |
| C67 | C69 | C70 | C71 | 120.3° | 120.0° |
| C67 | C69 | C70 | H2 | 180.0° | 60.0° |
| C67 | C69 | C70 | H3 | 60.0° | 180.0° |
| C67 | C69 | C70 | H4 | 60.0° | 60.0° |
| C67 | C69 | C71 | H5 | 180.0° | 60.0° |
| C67 | C69 | C71 | H6 | 60.0° | 180.0° |
| C67 | C69 | C71 | H7 | 60.0° | 60.0° |
| C69 | C67 | O1 | H1 | 179.7° | 180.0° |
| C72 | N74 | C75 | H14 | 180.0° | 180.0° |
| N74 | C72 | C69 | C70 | 59.4° | 60.0° |
| N74 | C72 | C69 | C71 | 58.1° | 60.0° |
| C72 | N74 | C75 | H8 | 96.0° | 60.0° |
| C72 | N74 | C75 | H9 | 146.7° | 60.0° |
| C69 | C72 | N74 | C75 | 179.1° | 180.0° |
| C72 | C69 | C70 | C71 | 118.2° | 120.0° |
| C72 | C69 | C70 | H2 | 58.5° | 180.0° |
| C72 | C69 | C70 | H3 | 178.5° | 60.0° |
| C72 | C69 | C70 | H4 | 61.5° | 60.0° |
| C72 | C69 | C71 | H5 | 59.2° | 60.0° |
| C72 | C69 | C71 | H6 | 60.8° | 60.0° |
| C72 | C69 | C71 | H7 | 179.2° | 180.0° |
| C69 | C72 | N74 | H14 | 0.9° | 0.0° |
| C72 | C69 | C67 | O1 | 111.7° | 180.0° |
| N81 | C80 | N79 | H15 | 180.0° | 179.8° |
| N74 | C75 | H8 | H9 | 115.8° | 119.9° |
| N74 | C75 | C76 | H10 | 53.6° | 60.0° |
| N74 | C75 | C76 | H11 | 172.9° | 60.0° |
| C69 | C70 | H2 | H3 | 120.0° | 120.0° |
| C69 | C70 | H2 | H4 | 120.0° | 120.0° |
| C69 | C70 | H3 | H4 | 120.0° | 120.0° |
| C70 | C69 | C71 | H5 | 60.7° | 180.0° |
| C70 | C69 | C71 | H6 | 179.3° | 60.0° |
| C70 | C69 | C71 | H7 | 59.3° | 60.0° |
| C70 | C69 | C67 | O1 | 10.4° | 60.0° |
| C71 | C69 | C70 | H2 | 59.7° | 60.0° |
| C71 | C69 | C70 | H3 | 60.3° | 60.0° |
| C71 | C69 | C70 | H4 | 179.7° | 180.0° |
| C69 | C71 | H5 | H6 | 120.0° | 120.0° |
| C69 | C71 | H5 | H7 | 120.0° | 120.0° |
| C69 | C71 | H6 | H7 | 120.0° | 120.1° |
| C71 | C69 | C67 | O1 | 128.5° | 60.0° |
| H2 | C70 | H3 | H4 | 120.0° | 120.0° |
| H5 | C71 | H6 | H7 | 119.9° | 120.0° |
| H8 | C75 | C76 | H10 | 67.7° | 60.0° |
| H8 | C75 | C76 | H11 | 51.6° | 180.0° |
| H8 | C75 | N74 | H14 | 84.0° | 120.0° |
| H9 | C75 | C76 | H10 | 175.0° | 180.0° |
| H9 | C75 | C76 | H11 | 65.7° | 60.0° |
| H9 | C75 | N74 | H14 | 33.3° | 120.0° |
| H12 | C78 | N79 | H15 | 0.1° | 0.0° |
| H13 | C80 | N79 | H15 | 0.0° | 0.0° |
