M9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.45Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| N09 | C1 | sing | 1.47Å | 1.43Å | |
| N09 | C07 | sing | 1.35Å | 1.33Å | |
| C06 | C07 | sing | 1.48Å | 1.51Å | |
| C06 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| C01 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C04 | H15 | sing | 1.08Å | 1.08Å | |
| C03 | H16 | sing | 1.08Å | 1.08Å | |
| C02 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 109.5° | 109.5° |
| O3 | C3 | C4 | 106.2° | 109.5° |
| O3 | C3 | H3 | 110.5° | 109.7° |
| C3 | O3 | H10 | 109.5° | 113.9° |
| O2 | C2 | C3 | 110.6° | 109.6° |
| O2 | C2 | C1 | 112.8° | 109.5° |
| O2 | C2 | H2 | 108.0° | 109.5° |
| C2 | O2 | H9 | 109.5° | 114.0° |
| C05 | C04 | C03 | 119.5° | 120.2° |
| C04 | C05 | C06 | 121.0° | 119.8° |
| C04 | C05 | H14 | 119.5° | 120.1° |
| C05 | C04 | H15 | 120.3° | 119.9° |
| C04 | C03 | C02 | 120.5° | 120.3° |
| C03 | C04 | H15 | 120.3° | 119.9° |
| C04 | C03 | H16 | 119.8° | 119.9° |
| C2 | C3 | C4 | 111.4° | 109.0° |
| C3 | C2 | C1 | 111.4° | 109.2° |
| C3 | C2 | H2 | 107.0° | 109.6° |
| C2 | C3 | H3 | 109.6° | 109.6° |
| C3 | C4 | O4 | 109.2° | 109.5° |
| C3 | C4 | C5 | 109.7° | 109.1° |
| C4 | C3 | H3 | 109.6° | 109.6° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C05 | C06 | C07 | 119.6° | 120.2° |
| C05 | C06 | C01 | 119.3° | 119.7° |
| C06 | C05 | H14 | 119.5° | 120.1° |
| C03 | C02 | C01 | 120.3° | 120.1° |
| C02 | C03 | H16 | 119.7° | 119.8° |
| C03 | C02 | H17 | 119.8° | 119.9° |
| C2 | C1 | N09 | 111.0° | 109.5° |
| C2 | C1 | O5 | 109.1° | 109.4° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C1 | C2 | H2 | 106.7° | 109.5° |
| O4 | C4 | C5 | 111.3° | 109.5° |
| O4 | C4 | H4 | 109.4° | 109.5° |
| C4 | O4 | H11 | 109.5° | 114.0° |
| C4 | C5 | O5 | 110.2° | 109.4° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.6° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| C1 | N09 | C07 | 119.9° | 120.0° |
| N09 | C1 | O5 | 113.0° | 109.5° |
| N09 | C1 | H1 | 108.2° | 109.5° |
| C1 | N09 | H12 | 120.0° | 120.0° |
| N09 | C07 | C06 | 118.2° | 120.0° |
| N09 | C07 | O08 | 120.3° | 120.0° |
| C07 | N09 | H12 | 120.0° | 120.0° |
| C07 | C06 | C01 | 121.1° | 120.1° |
| C06 | C07 | O08 | 121.4° | 120.0° |
| C06 | C01 | C02 | 119.5° | 119.9° |
| C06 | C01 | H13 | 120.3° | 120.1° |
| C02 | C01 | H13 | 120.2° | 120.0° |
| C01 | C02 | H17 | 119.9° | 119.9° |
| C1 | O5 | C5 | 114.6° | 114.1° |
| O5 | C1 | H1 | 108.3° | 109.5° |
| O5 | C5 | C6 | 109.7° | 109.4° |
| O5 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | O2 | 62.5° | 63.3° |
| O3 | C3 | C2 | C4 | 117.2° | 119.8° |
| O3 | C3 | C2 | H3 | 121.3° | 120.3° |
| O3 | C3 | C4 | H3 | 119.4° | 120.3° |
| O3 | C3 | C2 | C1 | 171.2° | 176.8° |
| O3 | C3 | C4 | O4 | 50.9° | 56.9° |
| O3 | C3 | C4 | C5 | 173.1° | 176.8° |
| O3 | C3 | C2 | H2 | 55.0° | 56.9° |
| O3 | C3 | C4 | H4 | 68.4° | 63.2° |
| O2 | C2 | C3 | C1 | 126.3° | 119.9° |
| O2 | C2 | C3 | H2 | 117.5° | 120.2° |
| O2 | C2 | C3 | C4 | 179.7° | 176.9° |
| O2 | C2 | C1 | H2 | 118.5° | 120.1° |
| O2 | C2 | C1 | N09 | 54.3° | 57.6° |
| O2 | C2 | C1 | O5 | 179.5° | 177.6° |
| O2 | C2 | C1 | H1 | 63.6° | 62.4° |
| O2 | C2 | C3 | H3 | 58.9° | 57.0° |
| C05 | C04 | C03 | H15 | 180.0° | 180.0° |
| C04 | C05 | C06 | H14 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.2° |
| C04 | C05 | C06 | C07 | 179.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.3° |
| C05 | C04 | C03 | H16 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C02 | H16 | 180.0° | 179.8° |
| C04 | C03 | C02 | C01 | 1.1° | 0.2° |
| C03 | C04 | C05 | H14 | 179.5° | 180.0° |
| C04 | C03 | C02 | H17 | 178.9° | 180.0° |
| C2 | C3 | C4 | H3 | 121.5° | 119.9° |
| C3 | C2 | C1 | H2 | 116.4° | 119.9° |
| C2 | C3 | C4 | O4 | 68.3° | 62.9° |
| C2 | C3 | C4 | C5 | 53.9° | 57.0° |
| C3 | C2 | C1 | N09 | 70.9° | 62.4° |
| C3 | C2 | C1 | O5 | 54.4° | 57.6° |
| C3 | C2 | C1 | H1 | 171.3° | 177.6° |
| C2 | C3 | C4 | H4 | 172.5° | 177.0° |
| C3 | C2 | O2 | H9 | 180.0° | 179.7° |
| C2 | C3 | O3 | H10 | 180.0° | 60.0° |
| C4 | C3 | C2 | C1 | 54.0° | 57.0° |
| C3 | C4 | O4 | C5 | 121.2° | 119.7° |
| C3 | C4 | O4 | H4 | 118.9° | 120.1° |
| C3 | C4 | C5 | H4 | 118.7° | 119.9° |
| C3 | C4 | C5 | O5 | 55.0° | 57.7° |
| C3 | C4 | C5 | C6 | 177.2° | 177.6° |
| C4 | C3 | C2 | H2 | 62.2° | 62.9° |
| C3 | C4 | C5 | H5 | 63.7° | 62.4° |
| C4 | C3 | O3 | H10 | 59.7° | 179.5° |
| C3 | C4 | O4 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | N09 | 46.5° | 0.2° |
| C05 | C06 | C07 | C01 | 178.8° | 179.7° |
| C05 | C06 | C01 | C02 | 0.1° | 0.3° |
| C05 | C06 | C07 | O08 | 136.0° | 179.7° |
| C05 | C06 | C01 | H13 | 179.9° | 179.8° |
| C06 | C05 | C04 | H15 | 179.6° | 180.0° |
| C03 | C02 | C01 | C06 | 0.5° | 0.1° |
| C03 | C02 | C01 | H17 | 180.0° | 179.8° |
| C03 | C02 | C01 | H13 | 179.5° | 180.0° |
| C02 | C03 | C04 | H15 | 179.0° | 179.8° |
| C2 | C1 | N09 | O5 | 123.0° | 119.9° |
| C2 | C1 | N09 | H1 | 117.0° | 120.0° |
| C2 | C1 | N09 | C07 | 155.7° | 145.0° |
| C2 | C1 | O5 | H1 | 116.0° | 120.0° |
| C2 | C1 | O5 | C5 | 58.2° | 61.2° |
| C1 | C2 | C3 | H3 | 67.5° | 62.9° |
| C1 | C2 | O2 | H9 | 54.5° | 60.0° |
| C2 | C1 | N09 | H12 | 24.3° | 34.9° |
| O4 | C4 | C5 | H4 | 120.4° | 120.2° |
| O4 | C4 | C5 | O5 | 66.0° | 62.2° |
| O4 | C4 | C5 | C6 | 56.3° | 57.7° |
| O4 | C4 | C3 | H3 | 170.3° | 177.2° |
| O4 | C4 | C5 | H5 | 175.3° | 177.7° |
| C4 | C5 | O5 | C1 | 59.6° | 61.2° |
| C4 | C5 | O5 | C6 | 123.5° | 119.9° |
| C4 | C5 | O5 | H5 | 118.2° | 120.0° |
| C4 | C5 | C6 | H5 | 118.9° | 120.0° |
| C5 | C4 | C3 | H3 | 67.5° | 62.9° |
| C4 | C5 | C6 | H6 | 180.0° | 60.0° |
| C4 | C5 | C6 | H7 | 60.0° | 180.0° |
| C4 | C5 | C6 | H8 | 60.0° | 60.0° |
| C5 | C4 | O4 | H11 | 58.8° | 60.3° |
| C1 | N09 | C07 | H12 | 180.0° | 179.9° |
| C1 | N09 | C07 | C06 | 179.9° | 180.0° |
| N09 | C1 | O5 | H1 | 119.9° | 120.0° |
| C1 | N09 | C07 | O08 | 2.4° | 0.0° |
| N09 | C1 | O5 | C5 | 65.9° | 58.8° |
| N09 | C1 | C2 | H2 | 172.7° | 177.7° |
| N09 | C07 | C06 | O08 | 177.4° | 180.0° |
| N09 | C07 | C06 | C01 | 132.3° | 180.0° |
| C07 | N09 | C1 | O5 | 81.2° | 95.1° |
| C07 | N09 | C1 | H1 | 38.7° | 25.0° |
| C07 | C06 | C01 | C02 | 178.9° | 180.0° |
| C06 | C07 | N09 | H12 | 0.1° | 0.1° |
| C07 | C06 | C01 | H13 | 1.1° | 0.0° |
| C07 | C06 | C05 | H14 | 1.0° | 0.0° |
| C06 | C01 | C02 | H13 | 180.0° | 180.0° |
| C01 | C06 | C07 | O08 | 45.1° | 0.0° |
| C01 | C06 | C05 | H14 | 179.9° | 179.7° |
| C06 | C01 | C02 | H17 | 179.5° | 179.8° |
| C01 | C02 | C03 | H16 | 178.9° | 180.0° |
| C1 | O5 | C5 | C6 | 176.9° | 178.8° |
| O5 | C1 | C2 | H2 | 62.0° | 62.3° |
| C1 | O5 | C5 | H5 | 58.6° | 58.8° |
| O5 | C1 | N09 | H12 | 98.8° | 85.0° |
| O08 | C07 | N09 | H12 | 177.6° | 180.0° |
| O5 | C5 | C6 | H5 | 118.6° | 120.1° |
| C5 | O5 | C1 | H1 | 174.2° | 178.8° |
| O5 | C5 | C4 | H4 | 173.7° | 177.6° |
| O5 | C5 | C6 | H6 | 57.4° | 179.9° |
| O5 | C5 | C6 | H7 | 62.6° | 60.1° |
| O5 | C5 | C6 | H8 | 177.4° | 59.9° |
| C6 | C5 | C4 | H4 | 64.1° | 62.5° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 54.9° | 57.7° |
| H1 | C1 | N09 | H12 | 141.3° | 154.9° |
| H2 | C2 | C3 | H3 | 176.3° | 177.2° |
| H2 | C2 | O2 | H9 | 63.2° | 60.1° |
| H3 | C3 | C4 | H4 | 51.0° | 57.1° |
| H3 | C3 | O3 | H10 | 59.2° | 60.3° |
| H4 | C4 | C5 | H5 | 55.0° | 57.5° |
| H4 | C4 | O4 | H11 | 61.1° | 59.9° |
| H5 | C5 | C6 | H6 | 61.1° | 60.0° |
| H5 | C5 | C6 | H7 | 178.9° | 60.0° |
| H5 | C5 | C6 | H8 | 58.9° | 180.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H13 | C01 | C02 | H17 | 0.5° | 0.2° |
| H14 | C05 | C04 | H15 | 0.4° | 0.0° |
| H15 | C04 | C03 | H16 | 1.0° | 0.0° |
| H16 | C03 | C02 | H17 | 1.1° | 0.2° |
