MBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.45Å | 1.56Å | |
| N1 | C | sing | 1.47Å | 1.51Å | |
| N1 | C1M | sing | 1.47Å | 1.51Å | |
| N1 | CA2 | sing | 1.47Å | 1.49Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1M | H1M1 | sing | 1.09Å | 1.10Å | |
| C1M | H1M2 | sing | 1.09Å | 1.10Å | |
| C1M | H1M3 | sing | 1.09Å | 1.10Å | |
| CA2 | CA1 | sing | 1.51Å | 1.52Å | |
| CA2 | HA21 | sing | 1.09Å | 1.10Å | |
| CA2 | HA22 | sing | 1.09Å | 1.10Å | |
| CA1 | O | doub | 1.21Å | 1.24Å | |
| CA1 | 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) |
| N2 | N1 | C | 105.2° | 109.5° |
| N2 | N1 | C1M | 95.3° | 109.4° |
| N2 | N1 | CA2 | 117.3° | 109.5° |
| N1 | N2 | HN21 | 109.5° | 111.0° |
| N1 | N2 | HN22 | 109.5° | 111.1° |
| C | N1 | C1M | 113.5° | 109.5° |
| C | N1 | CA2 | 113.3° | 109.5° |
| N1 | C | C1 | 118.4° | 109.5° |
| N1 | C | H1 | 106.6° | 109.5° |
| N1 | C | H2A | 106.6° | 109.5° |
| C1M | N1 | CA2 | 111.0° | 109.4° |
| N1 | C1M | H1M1 | 109.5° | 109.5° |
| N1 | C1M | H1M2 | 109.5° | 109.4° |
| N1 | C1M | H1M3 | 109.5° | 109.5° |
| N1 | CA2 | CA1 | 118.4° | 109.4° |
| N1 | CA2 | HA21 | 106.6° | 109.5° |
| N1 | CA2 | HA22 | 106.6° | 109.5° |
| HN21 | N2 | HN22 | 109.4° | 110.9° |
| C1 | C | H1 | 106.6° | 109.4° |
| C1 | C | H2A | 106.6° | 109.5° |
| C | C1 | C2 | 119.1° | 120.1° |
| C | C1 | C6 | 121.6° | 120.0° |
| H1 | C | H2A | 112.2° | 109.4° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C2 | C3 | H3 | 118.9° | 120.0° |
| C4 | C3 | H3 | 118.9° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| H1M1 | C1M | H1M2 | 109.4° | 109.5° |
| H1M1 | C1M | H1M3 | 109.5° | 109.5° |
| H1M2 | C1M | H1M3 | 109.5° | 109.5° |
| CA1 | CA2 | HA21 | 106.6° | 109.4° |
| CA1 | CA2 | HA22 | 106.6° | 109.5° |
| CA2 | CA1 | O | 125.2° | 120.0° |
| CA2 | CA1 | OXT | 117.4° | 120.0° |
| HA21 | CA2 | HA22 | 112.2° | 109.5° |
| O | CA1 | OXT | 117.4° | 120.0° |
| CA1 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C | C1M | 102.8° | 120.0° |
| N2 | N1 | C | CA2 | 129.4° | 120.0° |
| N2 | N1 | C1M | CA2 | 121.9° | 120.0° |
| N1 | N2 | HN21 | HN22 | 120.0° | 124.0° |
| N2 | N1 | C | C1 | 177.6° | 54.4° |
| N2 | N1 | C | H1 | 62.4° | 174.4° |
| N2 | N1 | C | H2A | 57.5° | 65.6° |
| N2 | N1 | C1M | H1M1 | 180.0° | 60.0° |
| N2 | N1 | C1M | H1M2 | 60.0° | 180.0° |
| N2 | N1 | C1M | H1M3 | 60.0° | 60.0° |
| N2 | N1 | CA2 | CA1 | 47.7° | 57.6° |
| N2 | N1 | CA2 | HA21 | 72.3° | 177.5° |
| N2 | N1 | CA2 | HA22 | 167.7° | 62.4° |
| C | N1 | C1M | CA2 | 129.0° | 120.1° |
| C | N1 | N2 | HN21 | 180.0° | 51.3° |
| C | N1 | N2 | HN22 | 60.0° | 175.2° |
| N1 | C | C1 | H1 | 120.0° | 120.0° |
| N1 | C | C1 | H2A | 120.0° | 120.0° |
| N1 | C | H1 | H2A | 116.3° | 120.0° |
| N1 | C | C1 | C2 | 125.0° | 90.0° |
| N1 | C | C1 | C6 | 58.1° | 90.3° |
| C | N1 | C1M | H1M1 | 70.9° | 180.0° |
| C | N1 | C1M | H1M2 | 49.1° | 60.0° |
| C | N1 | C1M | H1M3 | 169.1° | 59.9° |
| C | N1 | CA2 | CA1 | 170.7° | 62.4° |
| C | N1 | CA2 | HA21 | 50.7° | 57.5° |
| C | N1 | CA2 | HA22 | 69.3° | 177.6° |
| C1M | N1 | N2 | HN21 | 63.9° | 171.3° |
| C1M | N1 | N2 | HN22 | 56.1° | 64.8° |
| C1M | N1 | C | C1 | 74.7° | 65.5° |
| C1M | N1 | C | H1 | 165.3° | 54.5° |
| C1M | N1 | C | H2A | 45.3° | 174.4° |
| N1 | C1M | H1M1 | H1M2 | 120.0° | 120.0° |
| N1 | C1M | H1M1 | H1M3 | 120.0° | 120.0° |
| N1 | C1M | H1M2 | H1M3 | 120.0° | 120.0° |
| C1M | N1 | CA2 | CA1 | 60.3° | 177.5° |
| C1M | N1 | CA2 | HA21 | 179.7° | 62.5° |
| C1M | N1 | CA2 | HA22 | 59.7° | 57.6° |
| CA2 | N1 | N2 | HN21 | 53.0° | 68.8° |
| CA2 | N1 | N2 | HN22 | 173.0° | 55.2° |
| CA2 | N1 | C | C1 | 53.0° | 174.5° |
| CA2 | N1 | C | H1 | 67.0° | 65.5° |
| CA2 | N1 | C | H2A | 173.0° | 54.4° |
| CA2 | N1 | C1M | H1M1 | 58.1° | 60.0° |
| CA2 | N1 | C1M | H1M2 | 178.1° | 60.0° |
| CA2 | N1 | C1M | H1M3 | 61.9° | 180.0° |
| N1 | CA2 | CA1 | HA21 | 120.0° | 119.9° |
| N1 | CA2 | CA1 | HA22 | 120.0° | 120.0° |
| N1 | CA2 | HA21 | HA22 | 116.3° | 120.1° |
| N1 | CA2 | CA1 | O | 65.1° | 1.2° |
| N1 | CA2 | CA1 | OXT | 114.9° | 178.9° |
| C1 | C | H1 | H2A | 116.3° | 120.0° |
| C | C1 | C2 | C6 | 177.0° | 179.8° |
| C | C1 | C2 | C3 | 176.6° | 180.0° |
| C | C1 | C2 | H2 | 3.4° | 0.1° |
| C | C1 | C6 | C5 | 176.7° | 179.8° |
| C | C1 | C6 | H6 | 3.3° | 0.0° |
| H1 | C | C1 | C2 | 5.0° | 30.0° |
| H1 | C | C1 | C6 | 178.1° | 149.7° |
| H2A | C | C1 | C2 | 114.9° | 150.0° |
| H2A | C | C1 | C6 | 62.0° | 29.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H1M1 | C1M | H1M2 | H1M3 | 120.0° | 120.0° |
| CA1 | CA2 | HA21 | HA22 | 116.3° | 120.0° |
| CA2 | CA1 | O | OXT | 180.0° | 180.0° |
| CA2 | CA1 | OXT | HXT | 180.0° | 180.0° |
| HA21 | CA2 | CA1 | O | 174.9° | 121.1° |
| HA21 | CA2 | CA1 | OXT | 5.1° | 58.9° |
| HA22 | CA2 | CA1 | O | 54.9° | 118.8° |
| HA22 | CA2 | CA1 | OXT | 125.1° | 61.1° |
| O | CA1 | OXT | HXT | 0.0° | 0.0° |
