00M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C60 | N | sing | 1.47Å | 1.48Å | |
| C60 | C68 | sing | 1.53Å | 1.52Å | |
| C60 | H60 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| O60 | HO60 | sing | 0.97Å | 0.95Å | |
| C61 | C60 | sing | 1.53Å | 1.52Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C62 | C61 | sing | 1.51Å | 1.51Å | |
| C63 | C62 | sing | 1.38Å | 1.41Å | Aromatic |
| C63 | H63 | sing | 1.08Å | 1.08Å | |
| C64 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C64 | H64 | sing | 1.08Å | 1.08Å | |
| C65 | C64 | sing | 1.38Å | 1.40Å | Aromatic |
| C65 | C66 | doub | 1.38Å | 1.40Å | Aromatic |
| C65 | H65 | sing | 1.08Å | 1.08Å | |
| C66 | C67 | sing | 1.38Å | 1.42Å | Aromatic |
| C66 | H66 | sing | 1.08Å | 1.08Å | |
| C67 | C62 | doub | 1.38Å | 1.40Å | Aromatic |
| C67 | H67 | sing | 1.08Å | 1.08Å | |
| C68 | O60 | sing | 1.43Å | 1.43Å | |
| C68 | C | sing | 1.51Å | 1.50Å | |
| C68 | H68 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C60 | C68 | 110.6° | 109.5° |
| N | C60 | H60 | 111.4° | 109.5° |
| C60 | N | H | 109.5° | 111.0° |
| C60 | N | H2 | 109.5° | 111.0° |
| N | C60 | C61 | 104.2° | 109.5° |
| C68 | C60 | H60 | 108.8° | 109.5° |
| C68 | C60 | C61 | 106.9° | 109.4° |
| C60 | C68 | O60 | 111.2° | 109.5° |
| C60 | C68 | C | 110.2° | 109.5° |
| C60 | C68 | H68 | 108.5° | 109.5° |
| H60 | C60 | C61 | 114.8° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
| HO60 | O60 | C68 | 109.5° | 113.9° |
| C60 | C61 | H61 | 111.2° | 109.5° |
| C60 | C61 | H61A | 111.2° | 109.5° |
| C60 | C61 | C62 | 104.5° | 109.4° |
| H61 | C61 | H61A | 107.7° | 109.5° |
| H61 | C61 | C62 | 111.2° | 109.5° |
| H61A | C61 | C62 | 111.2° | 109.5° |
| O | C | C68 | 116.2° | 120.0° |
| O | C | OXT | 121.9° | 120.0° |
| C61 | C62 | C63 | 120.9° | 120.0° |
| C61 | C62 | C67 | 117.1° | 120.0° |
| C62 | C63 | H63 | 120.7° | 120.0° |
| C62 | C63 | C64 | 118.5° | 120.0° |
| C63 | C62 | C67 | 121.9° | 120.0° |
| H63 | C63 | C64 | 120.8° | 120.0° |
| C63 | C64 | H64 | 119.9° | 120.0° |
| C63 | C64 | C65 | 120.3° | 120.0° |
| H64 | C64 | C65 | 119.8° | 120.0° |
| C64 | C65 | C66 | 121.2° | 120.0° |
| C64 | C65 | H65 | 119.4° | 120.0° |
| C66 | C65 | H65 | 119.4° | 120.0° |
| C65 | C66 | C67 | 119.2° | 120.0° |
| C65 | C66 | H66 | 120.4° | 120.0° |
| C67 | C66 | H66 | 120.4° | 120.0° |
| C66 | C67 | C62 | 118.9° | 120.0° |
| C66 | C67 | H67 | 120.6° | 120.0° |
| C62 | C67 | H67 | 120.5° | 120.0° |
| O60 | C68 | C | 111.5° | 109.5° |
| O60 | C68 | H68 | 107.2° | 109.4° |
| C | C68 | H68 | 108.2° | 109.5° |
| C68 | C | OXT | 121.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C60 | C68 | H60 | 122.6° | 120.1° |
| N | C60 | C68 | C61 | 112.8° | 120.0° |
| N | C60 | H60 | C61 | 118.1° | 120.0° |
| C60 | N | H | H2 | 120.0° | 123.9° |
| N | C60 | C61 | H61 | 57.5° | 55.0° |
| N | C60 | C61 | H61A | 177.5° | 175.0° |
| N | C60 | C61 | C62 | 62.5° | 65.0° |
| N | C60 | C68 | O60 | 14.5° | 60.0° |
| N | C60 | C68 | C | 138.6° | 60.0° |
| N | C60 | C68 | H68 | 103.1° | 180.0° |
| C68 | C60 | H60 | C61 | 119.8° | 120.0° |
| C68 | C60 | N | H | 180.0° | 60.0° |
| C68 | C60 | N | H2 | 60.0° | 176.1° |
| C60 | C68 | O60 | HO60 | 180.0° | 60.1° |
| C68 | C60 | C61 | H61 | 59.6° | 65.0° |
| C68 | C60 | C61 | H61A | 60.4° | 55.0° |
| C60 | C68 | C | O | 86.3° | 115.0° |
| C68 | C60 | C61 | C62 | 179.6° | 175.0° |
| C60 | C68 | O60 | C | 123.4° | 120.0° |
| C60 | C68 | O60 | H68 | 118.4° | 120.0° |
| C60 | C68 | C | H68 | 118.5° | 120.0° |
| C60 | C68 | C | OXT | 93.7° | 65.0° |
| H60 | C60 | N | H | 58.8° | 180.0° |
| H60 | C60 | N | H2 | 61.1° | 56.1° |
| H60 | C60 | C61 | H61 | 179.6° | 175.0° |
| H60 | C60 | C61 | H61A | 60.4° | 65.0° |
| H60 | C60 | C61 | C62 | 59.6° | 55.0° |
| H60 | C60 | C68 | O60 | 108.1° | 179.9° |
| H60 | C60 | C68 | C | 16.0° | 60.0° |
| H60 | C60 | C68 | H68 | 134.3° | 60.0° |
| H | N | C60 | C61 | 65.5° | 60.0° |
| H2 | N | C60 | C61 | 174.6° | 64.0° |
| HO60 | O60 | C68 | C | 56.6° | 60.0° |
| HO60 | O60 | C68 | H68 | 61.6° | 180.0° |
| C60 | C61 | H61 | H61A | 122.0° | 120.0° |
| C60 | C61 | H61 | C62 | 115.9° | 120.0° |
| C60 | C61 | H61A | C62 | 115.9° | 120.0° |
| C60 | C61 | C62 | C63 | 105.1° | 90.0° |
| C60 | C61 | C62 | C67 | 72.4° | 90.3° |
| C61 | C60 | C68 | O60 | 127.3° | 60.0° |
| C61 | C60 | C68 | C | 108.6° | 180.0° |
| C61 | C60 | C68 | H68 | 9.7° | 60.0° |
| H61 | C61 | H61A | C62 | 122.0° | 120.0° |
| H61 | C61 | C62 | C63 | 14.9° | 30.0° |
| H61 | C61 | C62 | C67 | 167.6° | 149.8° |
| H61A | C61 | C62 | C63 | 135.0° | 150.0° |
| H61A | C61 | C62 | C67 | 47.6° | 29.7° |
| O | C | C68 | O60 | 149.7° | 5.0° |
| O | C | C68 | OXT | 180.0° | 180.0° |
| O | C | C68 | H68 | 32.1° | 125.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C61 | C62 | C63 | C67 | 177.3° | 179.7° |
| C61 | C62 | C63 | H63 | 1.9° | 0.0° |
| C61 | C62 | C63 | C64 | 178.1° | 180.0° |
| C61 | C62 | C67 | C66 | 177.0° | 179.7° |
| C61 | C62 | C67 | H67 | 3.0° | 0.3° |
| C62 | C63 | H63 | C64 | 180.0° | 179.9° |
| C62 | C63 | C64 | H64 | 178.8° | 180.0° |
| C62 | C63 | C64 | C65 | 1.2° | 0.1° |
| C63 | C62 | C67 | C66 | 0.4° | 0.6° |
| C63 | C62 | C67 | H67 | 179.6° | 180.0° |
| H63 | C63 | C64 | H64 | 1.2° | 0.0° |
| H63 | C63 | C64 | C65 | 178.8° | 180.0° |
| H63 | C63 | C62 | C67 | 179.2° | 179.8° |
| C63 | C64 | H64 | C65 | 180.0° | 180.0° |
| C63 | C64 | C65 | C66 | 0.4° | 0.1° |
| C63 | C64 | C65 | H65 | 179.6° | 180.0° |
| C64 | C63 | C62 | C67 | 0.8° | 0.3° |
| H64 | C64 | C65 | C66 | 179.5° | 180.0° |
| H64 | C64 | C65 | H65 | 0.5° | 0.1° |
| C64 | C65 | C66 | H65 | 180.0° | 179.9° |
| C64 | C65 | C66 | C67 | 0.7° | 0.3° |
| C64 | C65 | C66 | H66 | 179.3° | 179.9° |
| C65 | C66 | C67 | H66 | 180.0° | 179.8° |
| C65 | C66 | C67 | C62 | 1.1° | 0.5° |
| C65 | C66 | C67 | H67 | 178.9° | 180.0° |
| H65 | C65 | C66 | C67 | 179.3° | 179.8° |
| H65 | C65 | C66 | H66 | 0.7° | 0.0° |
| C66 | C67 | C62 | H67 | 180.0° | 179.5° |
| H66 | C66 | C67 | C62 | 178.9° | 179.7° |
| H66 | C66 | C67 | H67 | 1.1° | 0.2° |
| O60 | C68 | C | H68 | 117.6° | 120.0° |
| O60 | C68 | C | OXT | 30.3° | 175.0° |
| C68 | C | OXT | HXT | 180.0° | 180.0° |
| H68 | C68 | C | OXT | 147.9° | 55.0° |
