MTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C | sing | 1.47Å | 1.54Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | doub | 1.40Å | 1.38Å | Aromatic |
| C1' | N1' | sing | 1.36Å | 1.48Å | |
| C2' | C3' | doub | 1.38Å | 1.39Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.39Å | 1.39Å | Aromatic |
| C3' | CT3 | sing | 1.51Å | 1.53Å | |
| C4' | C5' | doub | 1.39Å | 1.39Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.42Å | |
| C5' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.43Å | |
| C | OXT | sing | 1.35Å | 1.22Å | |
| CT3 | CHV | sing | 1.53Å | 1.57Å | |
| CT3 | CHW | sing | 1.53Å | 1.54Å | |
| CT3 | CHX | sing | 1.53Å | 1.49Å | |
| CHV | H11 | sing | 1.09Å | 1.11Å | |
| CHV | H12 | sing | 1.09Å | 1.12Å | |
| CHV | H13 | sing | 1.09Å | 1.11Å | |
| CHW | H21 | sing | 1.09Å | 1.11Å | |
| CHW | H22 | sing | 1.09Å | 1.11Å | |
| CHW | H23 | sing | 1.09Å | 1.12Å | |
| CHX | H31 | sing | 1.09Å | 1.11Å | |
| CHX | H32 | sing | 1.09Å | 1.12Å | |
| CHX | H33 | sing | 1.09Å | 1.11Å | |
| N1 | N1' | doub | 1.29Å | 1.29Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O4' | HO4' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 119.5° |
| C2 | C1 | N1 | 121.7° | 120.2° |
| C1 | C2 | C3 | 119.4° | 119.5° |
| C1 | C2 | C | 121.3° | 120.2° |
| C6 | C1 | N1 | 117.2° | 120.2° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C1 | C6 | H6 | 121.2° | 120.0° |
| C1 | N1 | N1' | 112.9° | 120.0° |
| C3 | C2 | C | 119.1° | 120.2° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | C | O | 116.0° | 120.0° |
| C2 | C | OXT | 123.9° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.5° |
| C3 | C4 | H4 | 119.3° | 119.8° |
| C5 | C4 | H4 | 119.4° | 119.8° |
| C4 | C5 | C6 | 119.3° | 120.5° |
| C4 | C5 | H5 | 120.6° | 119.8° |
| C6 | C5 | H5 | 120.1° | 119.7° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| C2' | C1' | C6' | 120.9° | 119.8° |
| C2' | C1' | N1' | 114.0° | 120.1° |
| C1' | C2' | C3' | 118.7° | 119.9° |
| C1' | C2' | H2' | 120.8° | 120.1° |
| C6' | C1' | N1' | 125.1° | 120.1° |
| C1' | C6' | C5' | 120.2° | 119.9° |
| C1' | C6' | H6' | 118.6° | 120.1° |
| C1' | N1' | N1 | 114.3° | 120.0° |
| C3' | C2' | H2' | 120.6° | 120.0° |
| C2' | C3' | C4' | 121.3° | 120.1° |
| C2' | C3' | CT3 | 116.7° | 120.0° |
| C4' | C3' | CT3 | 121.9° | 119.9° |
| C3' | C4' | C5' | 119.7° | 120.2° |
| C3' | C4' | O4' | 119.2° | 119.9° |
| C3' | CT3 | CHV | 107.4° | 109.4° |
| C3' | CT3 | CHW | 104.4° | 109.5° |
| C3' | CT3 | CHX | 110.4° | 109.4° |
| C5' | C4' | O4' | 121.1° | 119.9° |
| C4' | C5' | C6' | 119.2° | 120.1° |
| C4' | C5' | H5' | 119.7° | 119.9° |
| C4' | O4' | HO4' | 119.2° | 106.8° |
| C6' | C5' | H5' | 121.1° | 120.0° |
| C5' | C6' | H6' | 121.2° | 120.0° |
| O | C | OXT | 120.0° | 120.0° |
| C | OXT | HXT | 123.9° | 120.0° |
| CHV | CT3 | CHW | 106.5° | 109.5° |
| CHV | CT3 | CHX | 108.6° | 109.5° |
| CT3 | CHV | H11 | 107.4° | 109.4° |
| CT3 | CHV | H12 | 113.0° | 109.5° |
| CT3 | CHV | H13 | 113.0° | 109.5° |
| CHW | CT3 | CHX | 119.0° | 109.5° |
| CT3 | CHW | H21 | 104.4° | 109.5° |
| CT3 | CHW | H22 | 114.1° | 109.4° |
| CT3 | CHW | H23 | 114.1° | 109.5° |
| CT3 | CHX | H31 | 110.3° | 109.5° |
| CT3 | CHX | H32 | 111.8° | 109.5° |
| CT3 | CHX | H33 | 111.8° | 109.5° |
| H11 | CHV | H12 | 113.0° | 109.5° |
| H11 | CHV | H13 | 113.0° | 109.5° |
| H12 | CHV | H13 | 97.4° | 109.5° |
| H21 | CHW | H22 | 114.2° | 109.5° |
| H21 | CHW | H23 | 114.1° | 109.5° |
| H22 | CHW | H23 | 96.3° | 109.5° |
| H31 | CHX | H32 | 111.9° | 109.5° |
| H31 | CHX | H33 | 112.0° | 109.5° |
| H32 | CHX | H33 | 98.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 179.7° | 179.6° |
| C1 | C2 | C3 | C | 176.7° | 179.4° |
| C1 | C2 | C3 | C4 | 1.4° | 0.7° |
| C1 | C2 | C3 | H3 | 178.5° | 179.6° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C1 | C2 | C | O | 176.7° | 0.6° |
| C1 | C2 | C | OXT | 0.5° | 179.3° |
| C2 | C1 | N1 | N1' | 176.5° | 179.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.7° |
| C6 | C1 | C2 | C | 177.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | N1 | N1' | 3.8° | 0.1° |
| N1 | C1 | C2 | C3 | 178.9° | 179.8° |
| N1 | C1 | C2 | C | 2.3° | 0.4° |
| N1 | C1 | C6 | C5 | 179.6° | 179.9° |
| N1 | C1 | C6 | H6 | 0.4° | 0.1° |
| C1 | N1 | N1' | C1' | 178.8° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.6° | 0.3° |
| C2 | C3 | C4 | H4 | 178.4° | 179.7° |
| C3 | C2 | C | O | 0.0° | 180.0° |
| C3 | C2 | C | OXT | 176.2° | 0.0° |
| C | C2 | C3 | C4 | 178.2° | 180.0° |
| C | C2 | C3 | H3 | 1.8° | 0.3° |
| C2 | C | O | OXT | 176.4° | 179.9° |
| C2 | C | OXT | HXT | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.0° | 179.9° |
| H4 | C4 | C5 | H5 | 1.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C2' | C1' | C6' | N1' | 176.6° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 1.1° | 0.3° |
| C1' | C2' | C3' | CT3 | 177.1° | 180.0° |
| C2' | C1' | C6' | C5' | 1.5° | 0.0° |
| C2' | C1' | C6' | H6' | 178.6° | 180.0° |
| C2' | C1' | N1' | N1 | 11.7° | 180.0° |
| C6' | C1' | C2' | C3' | 0.3° | 0.0° |
| C6' | C1' | C2' | H2' | 179.7° | 180.0° |
| C1' | C6' | C5' | C4' | 1.3° | 0.3° |
| C1' | C6' | C5' | H6' | 179.9° | 180.0° |
| C1' | C6' | C5' | H5' | 178.7° | 180.0° |
| C6' | C1' | N1' | N1 | 165.2° | 0.0° |
| N1' | C1' | C2' | C3' | 177.3° | 180.0° |
| N1' | C1' | C2' | H2' | 2.7° | 0.0° |
| N1' | C1' | C6' | C5' | 178.1° | 180.0° |
| N1' | C1' | C6' | H6' | 1.9° | 0.0° |
| C2' | C3' | C4' | CT3 | 175.7° | 179.7° |
| C2' | C3' | C4' | C5' | 1.4° | 0.6° |
| C2' | C3' | C4' | O4' | 178.3° | 180.0° |
| C2' | C3' | CT3 | CHV | 8.7° | 0.0° |
| C2' | C3' | CT3 | CHW | 121.4° | 120.0° |
| C2' | C3' | CT3 | CHX | 109.5° | 120.0° |
| H2' | C2' | C3' | C4' | 178.8° | 179.8° |
| H2' | C2' | C3' | CT3 | 2.9° | 0.0° |
| C3' | C4' | C5' | O4' | 179.7° | 179.4° |
| C3' | C4' | C5' | C6' | 0.1° | 0.6° |
| C3' | C4' | C5' | H5' | 179.9° | 179.7° |
| C4' | C3' | CT3 | CHV | 167.2° | 179.7° |
| C4' | C3' | CT3 | CHW | 54.5° | 59.7° |
| C4' | C3' | CT3 | CHX | 74.6° | 60.3° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.6° |
| CT3 | C3' | C4' | C5' | 177.1° | 179.7° |
| CT3 | C3' | C4' | O4' | 2.6° | 0.3° |
| C3' | CT3 | CHV | CHW | 111.3° | 120.0° |
| C3' | CT3 | CHV | CHX | 119.4° | 119.9° |
| C3' | CT3 | CHW | CHX | 123.6° | 120.0° |
| C3' | CT3 | CHV | H11 | 180.0° | 180.0° |
| C3' | CT3 | CHV | H12 | 54.7° | 60.0° |
| C3' | CT3 | CHV | H13 | 54.7° | 60.0° |
| C3' | CT3 | CHW | H21 | 180.0° | 60.0° |
| C3' | CT3 | CHW | H22 | 54.7° | 180.0° |
| C3' | CT3 | CHW | H23 | 54.7° | 60.0° |
| C3' | CT3 | CHX | H31 | 180.0° | 60.0° |
| C3' | CT3 | CHX | H32 | 54.7° | 60.0° |
| C3' | CT3 | CHX | H33 | 54.7° | 180.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.7° |
| C4' | C5' | C6' | H6' | 178.8° | 179.7° |
| C5' | C4' | O4' | HO4' | 0.3° | 90.0° |
| O4' | C4' | C5' | C6' | 179.6° | 180.0° |
| O4' | C4' | C5' | H5' | 0.4° | 0.3° |
| H5' | C5' | C6' | H6' | 1.2° | 0.1° |
| O | C | OXT | HXT | 3.9° | 0.1° |
| CHV | CT3 | CHW | CHX | 123.0° | 120.0° |
| CT3 | CHV | H11 | H12 | 125.3° | 120.0° |
| CT3 | CHV | H11 | H13 | 125.3° | 120.0° |
| CT3 | CHV | H12 | H13 | 118.9° | 120.0° |
| CHV | CT3 | CHW | H21 | 66.5° | 60.0° |
| CHV | CT3 | CHW | H22 | 168.1° | 60.0° |
| CHV | CT3 | CHW | H23 | 58.7° | 180.0° |
| CHV | CT3 | CHX | H31 | 62.5° | 59.9° |
| CHV | CT3 | CHX | H32 | 62.8° | 180.0° |
| CHV | CT3 | CHX | H33 | 172.2° | 60.1° |
| CHW | CT3 | CHV | H11 | 68.7° | 60.0° |
| CHW | CT3 | CHV | H12 | 56.6° | 60.0° |
| CHW | CT3 | CHV | H13 | 166.0° | 180.0° |
| CT3 | CHW | H21 | H22 | 125.3° | 119.9° |
| CT3 | CHW | H21 | H23 | 125.2° | 120.0° |
| CT3 | CHW | H22 | H23 | 120.0° | 120.0° |
| CHW | CT3 | CHX | H31 | 59.4° | 180.0° |
| CHW | CT3 | CHX | H32 | 175.3° | 60.0° |
| CHW | CT3 | CHX | H33 | 65.9° | 60.0° |
| CHX | CT3 | CHV | H11 | 60.7° | 60.0° |
| CHX | CT3 | CHV | H12 | 174.1° | 179.9° |
| CHX | CT3 | CHV | H13 | 64.7° | 60.0° |
| CHX | CT3 | CHW | H21 | 56.4° | 180.0° |
| CHX | CT3 | CHW | H22 | 68.9° | 60.0° |
| CHX | CT3 | CHW | H23 | 178.3° | 60.0° |
| CT3 | CHX | H31 | H32 | 125.2° | 120.0° |
| CT3 | CHX | H31 | H33 | 125.3° | 120.0° |
| CT3 | CHX | H32 | H33 | 117.7° | 120.0° |
| H11 | CHV | H12 | H13 | 118.9° | 120.0° |
| H21 | CHW | H22 | H23 | 120.0° | 120.0° |
| H31 | CHX | H32 | H33 | 117.9° | 120.0° |
