M58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.46Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.31Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | S03 | sing | 1.81Å | 1.81Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 1.01Å | 1.00Å | |
| N01 | H7 | sing | 1.01Å | 1.00Å | |
| S03 | H9 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C04 | 111.8° | 109.5° |
| N01 | C02 | S03 | 108.7° | 109.5° |
| N01 | C02 | H1 | 109.9° | 109.5° |
| C02 | N01 | H6 | 109.5° | 111.0° |
| C02 | N01 | H7 | 109.5° | 110.9° |
| C07 | C06 | C05 | 118.0° | 119.2° |
| C06 | C07 | N08 | 121.2° | 120.7° |
| C07 | C06 | H3 | 121.0° | 120.4° |
| C06 | C07 | H4 | 119.4° | 119.6° |
| C06 | C05 | C04 | 119.5° | 118.4° |
| C06 | C05 | H2 | 120.2° | 120.8° |
| C05 | C06 | H3 | 121.0° | 120.4° |
| C07 | N08 | C09 | 121.2° | 121.8° |
| N08 | C07 | H4 | 119.4° | 119.6° |
| C05 | C04 | C09 | 119.4° | 119.2° |
| C05 | C04 | C02 | 118.7° | 120.4° |
| C04 | C05 | H2 | 120.3° | 120.8° |
| N08 | C09 | C04 | 120.7° | 120.7° |
| N08 | C09 | H5 | 119.7° | 119.7° |
| C09 | C04 | C02 | 121.9° | 120.4° |
| C04 | C09 | H5 | 119.6° | 119.6° |
| C04 | C02 | S03 | 111.4° | 109.5° |
| C04 | C02 | H1 | 108.9° | 109.4° |
| S03 | C02 | H1 | 105.9° | 109.4° |
| C02 | S03 | H9 | 102.0° | 103.0° |
| H6 | N01 | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C04 | C05 | 99.2° | 149.7° |
| N01 | C02 | C04 | C09 | 79.2° | 30.0° |
| N01 | C02 | C04 | S03 | 121.9° | 120.0° |
| N01 | C02 | C04 | H1 | 121.6° | 120.0° |
| N01 | C02 | S03 | H1 | 118.0° | 120.0° |
| C02 | N01 | H6 | H7 | 120.0° | 123.9° |
| N01 | C02 | S03 | H9 | 180.0° | 60.1° |
| C07 | C06 | C05 | H3 | 180.0° | 179.9° |
| C06 | C07 | N08 | H4 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.4° | 0.1° |
| C06 | C07 | N08 | C09 | 0.0° | 0.1° |
| C07 | C06 | C05 | H2 | 179.6° | 180.0° |
| C05 | C06 | C07 | N08 | 0.1° | 0.1° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 1.0° | 0.1° |
| C06 | C05 | C04 | C02 | 179.5° | 179.8° |
| C05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C07 | N08 | C09 | C04 | 0.6° | 0.1° |
| N08 | C07 | C06 | H3 | 179.9° | 180.0° |
| C07 | N08 | C09 | H5 | 179.4° | 179.8° |
| C05 | C04 | C09 | N08 | 1.1° | 0.1° |
| C05 | C04 | C09 | C02 | 178.4° | 179.7° |
| C05 | C04 | C02 | S03 | 22.7° | 90.3° |
| C05 | C04 | C02 | H1 | 139.2° | 29.7° |
| C04 | C05 | C06 | H3 | 179.6° | 180.0° |
| C05 | C04 | C09 | H5 | 178.9° | 179.8° |
| N08 | C09 | C04 | H5 | 180.0° | 179.8° |
| N08 | C09 | C04 | C02 | 179.6° | 179.8° |
| C09 | N08 | C07 | H4 | 180.0° | 180.0° |
| C09 | C04 | C02 | S03 | 158.8° | 90.0° |
| C09 | C04 | C02 | H1 | 42.4° | 150.0° |
| C09 | C04 | C05 | H2 | 178.9° | 179.9° |
| C04 | C02 | S03 | H1 | 118.3° | 120.0° |
| C02 | C04 | C05 | H2 | 0.5° | 0.4° |
| C02 | C04 | C09 | H5 | 0.5° | 0.1° |
| C04 | C02 | N01 | H6 | 180.0° | 180.0° |
| C04 | C02 | N01 | H7 | 60.0° | 56.1° |
| C04 | C02 | S03 | H9 | 56.3° | 60.0° |
| S03 | C02 | N01 | H6 | 56.5° | 59.9° |
| S03 | C02 | N01 | H7 | 63.5° | 64.0° |
| H1 | C02 | N01 | H6 | 58.9° | 60.0° |
| H1 | C02 | N01 | H7 | 178.9° | 176.1° |
| H1 | C02 | S03 | H9 | 62.0° | 180.0° |
| H2 | C05 | C06 | H3 | 0.4° | 0.1° |
| H3 | C06 | C07 | H4 | 0.1° | 0.1° |
