M9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C05 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | C03 | sing | 1.51Å | 1.60Å | |
| C02 | N15 | sing | 1.47Å | 1.44Å | |
| C03 | N04 | sing | 1.35Å | 1.33Å | Aromatic |
| C03 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.41Å | |
| C05 | N04 | sing | 1.38Å | 1.33Å | Aromatic |
| C06 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.37Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N04 | H29 | sing | 0.97Å | 1.00Å | |
| N15 | H31 | sing | 1.01Å | 1.00Å | |
| N15 | H3 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.3° | 120.3° |
| C10 | C11 | C12 | 119.2° | 120.3° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H13 | 120.4° | 119.9° |
| C10 | C09 | C07 | 120.3° | 120.1° |
| C09 | C10 | H1 | 119.8° | 119.8° |
| C10 | C09 | H12 | 119.8° | 120.0° |
| C05 | C13 | N14 | 106.9° | 107.9° |
| C13 | C05 | C06 | 128.7° | 126.8° |
| C13 | C05 | N04 | 106.6° | 106.5° |
| C05 | C13 | H2 | 126.6° | 126.0° |
| C13 | N14 | C03 | 108.6° | 109.5° |
| N14 | C13 | H2 | 126.5° | 126.1° |
| C01 | C02 | C03 | 109.6° | 109.5° |
| C01 | C02 | N15 | 110.9° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C01 | C02 | H11 | 109.9° | 109.5° |
| C03 | C02 | N15 | 107.1° | 109.5° |
| C02 | C03 | N04 | 125.8° | 125.5° |
| C02 | C03 | N14 | 125.3° | 125.5° |
| C03 | C02 | H11 | 108.5° | 109.5° |
| N15 | C02 | H11 | 110.7° | 109.4° |
| C02 | N15 | H31 | 109.5° | 111.0° |
| C02 | N15 | H3 | 109.4° | 111.0° |
| N04 | C03 | N14 | 109.0° | 109.0° |
| C03 | N04 | C05 | 109.0° | 107.1° |
| C03 | N04 | H29 | 125.5° | 126.5° |
| C06 | C05 | N04 | 124.8° | 126.7° |
| C05 | C06 | C12 | 117.6° | 120.2° |
| C05 | C06 | C07 | 122.3° | 120.2° |
| C05 | N04 | H29 | 125.5° | 126.5° |
| C12 | C06 | C07 | 120.1° | 119.6° |
| C06 | C12 | C11 | 120.8° | 119.9° |
| C06 | C12 | H14 | 119.6° | 120.0° |
| C06 | C07 | C09 | 119.3° | 119.9° |
| C06 | C07 | F08 | 120.4° | 120.1° |
| C09 | C07 | F08 | 120.2° | 120.1° |
| C07 | C09 | H12 | 119.9° | 120.0° |
| C12 | C11 | H13 | 120.4° | 119.9° |
| C11 | C12 | H14 | 119.6° | 120.1° |
| H8 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H31 | N15 | H3 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C06 | 0.2° | 0.0° |
| C11 | C10 | C09 | C07 | 0.0° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C09 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H14 | 179.9° | 180.0° |
| C10 | C09 | C07 | C06 | 0.2° | 0.0° |
| C10 | C09 | C07 | H12 | 180.0° | 180.0° |
| C10 | C09 | C07 | F08 | 179.9° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C09 | C10 | C11 | H13 | 180.0° | 180.0° |
| C05 | C13 | N14 | H2 | 180.0° | 179.7° |
| C13 | C05 | N04 | C03 | 0.4° | 0.0° |
| C05 | C13 | N14 | C03 | 0.4° | 0.0° |
| C13 | C05 | C06 | N04 | 178.5° | 180.0° |
| C13 | C05 | C06 | C12 | 145.9° | 40.0° |
| C13 | C05 | C06 | C07 | 34.4° | 140.0° |
| C13 | C05 | N04 | H29 | 179.6° | 179.9° |
| C13 | N14 | C03 | C02 | 179.5° | 180.0° |
| C13 | N14 | C03 | N04 | 0.1° | 0.0° |
| N14 | C13 | C05 | C06 | 179.2° | 180.0° |
| N14 | C13 | C05 | N04 | 0.5° | 0.0° |
| C01 | C02 | C03 | N15 | 120.4° | 120.0° |
| C01 | C02 | C03 | H11 | 120.0° | 120.0° |
| C01 | C02 | N15 | H11 | 122.3° | 120.0° |
| C01 | C02 | C03 | N04 | 86.6° | 125.0° |
| C01 | C02 | C03 | N14 | 94.1° | 55.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | N15 | H31 | 180.0° | 60.0° |
| C01 | C02 | N15 | H3 | 60.0° | 176.1° |
| C03 | C02 | N15 | H11 | 118.1° | 120.0° |
| C02 | C03 | N04 | N14 | 179.4° | 180.0° |
| C02 | C03 | N04 | C05 | 179.2° | 180.0° |
| C03 | C02 | C01 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C02 | C03 | N04 | H29 | 0.8° | 0.1° |
| C03 | C02 | N15 | H31 | 60.4° | 180.0° |
| C03 | C02 | N15 | H3 | 59.6° | 56.0° |
| N15 | C02 | C03 | N04 | 153.0° | 5.0° |
| N15 | C02 | C03 | N14 | 26.3° | 175.0° |
| N15 | C02 | C01 | H8 | 61.9° | 60.0° |
| N15 | C02 | C01 | H9 | 58.1° | 60.0° |
| N15 | C02 | C01 | H10 | 178.1° | 179.9° |
| C02 | N15 | H31 | H3 | 120.0° | 124.0° |
| C03 | N04 | C05 | C06 | 179.2° | 180.0° |
| C03 | N04 | C05 | H29 | 180.0° | 179.9° |
| N04 | C03 | C02 | H11 | 33.4° | 115.0° |
| N14 | C03 | N04 | C05 | 0.2° | 0.0° |
| C03 | N14 | C13 | H2 | 179.6° | 179.8° |
| N14 | C03 | C02 | H11 | 145.9° | 65.0° |
| N14 | C03 | N04 | H29 | 179.8° | 179.9° |
| C05 | C06 | C12 | C07 | 179.7° | 180.0° |
| C05 | C06 | C07 | C09 | 180.0° | 180.0° |
| C05 | C06 | C07 | F08 | 0.3° | 0.0° |
| C05 | C06 | C12 | C11 | 180.0° | 180.0° |
| C06 | C05 | C13 | H2 | 0.8° | 0.2° |
| C05 | C06 | C12 | H14 | 0.0° | 0.1° |
| C06 | C05 | N04 | H29 | 0.8° | 0.1° |
| N04 | C05 | C06 | C12 | 32.6° | 140.0° |
| N04 | C05 | C06 | C07 | 147.1° | 40.0° |
| N04 | C05 | C13 | H2 | 179.5° | 179.8° |
| C12 | C06 | C07 | C09 | 0.3° | 0.0° |
| C12 | C06 | C07 | F08 | 179.9° | 180.0° |
| C06 | C12 | C11 | H14 | 180.0° | 179.9° |
| C06 | C12 | C11 | H13 | 179.8° | 180.0° |
| C06 | C07 | C09 | F08 | 179.7° | 180.0° |
| C07 | C06 | C12 | C11 | 0.3° | 0.0° |
| C06 | C07 | C09 | H12 | 179.8° | 180.0° |
| C07 | C06 | C12 | H14 | 179.7° | 179.9° |
| C07 | C09 | C10 | H1 | 180.0° | 179.7° |
| F08 | C07 | C09 | H12 | 0.1° | 0.1° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| H1 | C10 | C09 | H12 | 0.0° | 0.3° |
| H1 | C10 | C11 | H13 | 0.0° | 0.3° |
| H8 | C01 | H9 | H10 | 119.9° | 120.0° |
| H8 | C01 | C02 | H11 | 60.8° | 60.0° |
| H9 | C01 | C02 | H11 | 179.2° | 180.0° |
| H10 | C01 | C02 | H11 | 59.2° | 60.0° |
| H11 | C02 | N15 | H31 | 57.7° | 60.0° |
| H11 | C02 | N15 | H3 | 177.8° | 64.0° |
| H13 | C11 | C12 | H14 | 0.2° | 0.1° |
