OH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBL | CBJ | sing | 1.53Å | 1.54Å | |
| CBL | CBT | sing | 1.53Å | 1.54Å | |
| CBM | CBJ | sing | 1.53Å | 1.53Å | |
| CBM | CBN | sing | 1.51Å | 1.51Å | |
| NBI | CBJ | sing | 1.47Å | 1.46Å | |
| CBT | CBX | sing | 1.53Å | 1.52Å | |
| CBT | CBU | sing | 1.51Å | 1.53Å | |
| CBS | CBN | doub | 1.38Å | 1.38Å | Aromatic |
| CBS | CBR | sing | 1.38Å | 1.39Å | Aromatic |
| CBN | CBO | sing | 1.38Å | 1.39Å | Aromatic |
| CBR | CBQ | doub | 1.38Å | 1.37Å | Aromatic |
| OXT | CBU | doub | 1.21Å | 1.25Å | |
| CBU | O | sing | 1.34Å | 1.25Å | |
| CBO | CBP | doub | 1.38Å | 1.39Å | Aromatic |
| CBQ | CBP | sing | 1.38Å | 1.38Å | Aromatic |
| NBI | H1 | sing | 1.01Å | 1.00Å | |
| NBI | H2 | sing | 1.01Å | 1.00Å | |
| CBJ | H4 | sing | 1.09Å | 1.10Å | |
| CBL | H5 | sing | 1.09Å | 1.10Å | |
| CBL | H6 | sing | 1.09Å | 1.10Å | |
| CBT | H7 | sing | 1.09Å | 1.10Å | |
| CBX | H8 | sing | 1.09Å | 1.10Å | |
| CBX | H9 | sing | 1.09Å | 1.10Å | |
| CBX | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| CBM | H12 | sing | 1.09Å | 1.10Å | |
| CBM | H13 | sing | 1.09Å | 1.10Å | |
| CBO | H14 | sing | 1.08Å | 1.08Å | |
| CBP | H15 | sing | 1.08Å | 1.08Å | |
| CBQ | H16 | sing | 1.08Å | 1.08Å | |
| CBR | H17 | sing | 1.08Å | 1.08Å | |
| CBS | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBJ | CBL | CBT | 114.4° | 109.5° |
| CBL | CBJ | CBM | 112.5° | 109.5° |
| CBL | CBJ | NBI | 110.4° | 109.5° |
| CBL | CBJ | H4 | 107.7° | 109.5° |
| CBJ | CBL | H5 | 108.2° | 109.4° |
| CBJ | CBL | H6 | 108.2° | 109.5° |
| CBL | CBT | CBX | 111.5° | 109.5° |
| CBL | CBT | CBU | 111.2° | 109.5° |
| CBT | CBL | H5 | 108.2° | 109.5° |
| CBT | CBL | H6 | 108.2° | 109.5° |
| CBL | CBT | H7 | 107.4° | 109.4° |
| CBJ | CBM | CBN | 113.0° | 109.5° |
| CBM | CBJ | NBI | 109.8° | 109.4° |
| CBM | CBJ | H4 | 107.7° | 109.5° |
| CBJ | CBM | H12 | 108.6° | 109.5° |
| CBJ | CBM | H13 | 108.6° | 109.5° |
| CBM | CBN | CBS | 120.7° | 120.0° |
| CBM | CBN | CBO | 121.1° | 120.0° |
| CBN | CBM | H12 | 108.6° | 109.5° |
| CBN | CBM | H13 | 108.6° | 109.4° |
| CBJ | NBI | H1 | 109.5° | 111.0° |
| CBJ | NBI | H2 | 109.5° | 111.0° |
| NBI | CBJ | H4 | 108.6° | 109.5° |
| CBX | CBT | CBU | 111.5° | 109.5° |
| CBX | CBT | H7 | 107.6° | 109.5° |
| CBT | CBX | H8 | 109.5° | 109.5° |
| CBT | CBX | H9 | 109.5° | 109.5° |
| CBT | CBX | H10 | 109.5° | 109.5° |
| CBT | CBU | OXT | 117.9° | 120.0° |
| CBT | CBU | O | 118.4° | 120.0° |
| CBU | CBT | H7 | 107.4° | 109.5° |
| CBN | CBS | CBR | 121.2° | 120.0° |
| CBS | CBN | CBO | 118.2° | 120.0° |
| CBN | CBS | H18 | 119.4° | 120.0° |
| CBS | CBR | CBQ | 120.0° | 120.0° |
| CBS | CBR | H17 | 120.0° | 120.0° |
| CBR | CBS | H18 | 119.4° | 120.0° |
| CBN | CBO | CBP | 120.6° | 120.0° |
| CBN | CBO | H14 | 119.7° | 120.0° |
| CBR | CBQ | CBP | 119.7° | 120.1° |
| CBR | CBQ | H16 | 120.2° | 119.9° |
| CBQ | CBR | H17 | 120.0° | 120.1° |
| OXT | CBU | O | 123.7° | 120.0° |
| CBU | O | H11 | 109.5° | 116.9° |
| CBO | CBP | CBQ | 120.3° | 120.0° |
| CBP | CBO | H14 | 119.7° | 120.0° |
| CBO | CBP | H15 | 119.9° | 120.0° |
| CBQ | CBP | H15 | 119.8° | 120.0° |
| CBP | CBQ | H16 | 120.1° | 120.0° |
| H1 | NBI | H2 | 109.5° | 111.0° |
| H5 | CBL | H6 | 109.4° | 109.5° |
| H8 | CBX | H9 | 109.4° | 109.5° |
| H8 | CBX | H10 | 109.4° | 109.4° |
| H9 | CBX | H10 | 109.5° | 109.4° |
| H12 | CBM | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBJ | CBL | CBT | H5 | 120.8° | 120.0° |
| CBJ | CBL | CBT | H6 | 120.7° | 120.0° |
| CBL | CBJ | CBM | NBI | 123.4° | 120.0° |
| CBL | CBJ | CBM | H4 | 118.5° | 120.0° |
| CBL | CBJ | CBM | CBN | 175.4° | 175.0° |
| CBL | CBJ | NBI | H4 | 117.9° | 120.0° |
| CBJ | CBL | CBT | CBX | 72.1° | 173.4° |
| CBJ | CBL | CBT | CBU | 53.0° | 66.6° |
| CBL | CBJ | NBI | H1 | 180.0° | 60.0° |
| CBL | CBJ | NBI | H2 | 60.0° | 176.0° |
| CBJ | CBL | H5 | H6 | 117.8° | 120.0° |
| CBJ | CBL | CBT | H7 | 170.3° | 53.4° |
| CBL | CBJ | CBM | H12 | 64.1° | 65.0° |
| CBL | CBJ | CBM | H13 | 54.8° | 55.0° |
| CBT | CBL | CBJ | CBM | 121.0° | 174.6° |
| CBT | CBL | CBJ | NBI | 115.9° | 65.4° |
| CBL | CBT | CBX | CBU | 124.9° | 120.0° |
| CBL | CBT | CBX | H7 | 117.6° | 120.0° |
| CBL | CBT | CBU | H7 | 117.3° | 120.0° |
| CBL | CBT | CBU | OXT | 83.7° | 0.0° |
| CBL | CBT | CBU | O | 96.7° | 180.0° |
| CBT | CBL | CBJ | H4 | 2.5° | 54.6° |
| CBT | CBL | H5 | H6 | 117.7° | 120.0° |
| CBL | CBT | CBX | H8 | 180.0° | 62.3° |
| CBL | CBT | CBX | H9 | 60.0° | 57.7° |
| CBL | CBT | CBX | H10 | 60.0° | 177.7° |
| CBJ | CBM | CBN | H12 | 120.5° | 120.0° |
| CBJ | CBM | CBN | H13 | 120.5° | 120.0° |
| CBM | CBJ | NBI | H4 | 117.6° | 120.0° |
| CBJ | CBM | CBN | CBS | 82.2° | 90.3° |
| CBJ | CBM | CBN | CBO | 96.9° | 90.0° |
| CBM | CBJ | NBI | H1 | 55.4° | 60.0° |
| CBM | CBJ | NBI | H2 | 175.4° | 64.0° |
| CBM | CBJ | CBL | H5 | 0.3° | 54.6° |
| CBM | CBJ | CBL | H6 | 118.2° | 65.4° |
| CBJ | CBM | H12 | H13 | 118.3° | 120.0° |
| CBN | CBM | CBJ | NBI | 61.3° | 65.0° |
| CBM | CBN | CBS | CBO | 179.1° | 179.7° |
| CBM | CBN | CBS | CBR | 179.5° | 179.7° |
| CBM | CBN | CBO | CBP | 179.4° | 180.0° |
| CBN | CBM | CBJ | H4 | 56.9° | 55.0° |
| CBN | CBM | H12 | H13 | 118.4° | 120.0° |
| CBM | CBN | CBO | H14 | 0.6° | 0.0° |
| CBM | CBN | CBS | H18 | 0.5° | 0.0° |
| CBJ | NBI | H1 | H2 | 120.0° | 124.0° |
| NBI | CBJ | CBL | H5 | 123.3° | 174.6° |
| NBI | CBJ | CBL | H6 | 4.8° | 54.6° |
| NBI | CBJ | CBM | H12 | 59.3° | 55.0° |
| NBI | CBJ | CBM | H13 | 178.2° | 175.0° |
| CBX | CBT | CBU | H7 | 117.6° | 120.0° |
| CBX | CBT | CBU | OXT | 151.3° | 120.0° |
| CBX | CBT | CBU | O | 28.4° | 60.0° |
| CBX | CBT | CBL | H5 | 48.7° | 66.7° |
| CBX | CBT | CBL | H6 | 167.2° | 53.3° |
| CBT | CBX | H8 | H9 | 120.0° | 120.1° |
| CBT | CBX | H8 | H10 | 120.0° | 120.0° |
| CBT | CBX | H9 | H10 | 120.0° | 120.0° |
| CBT | CBU | OXT | O | 179.6° | 180.0° |
| CBU | CBT | CBL | H5 | 173.8° | 53.3° |
| CBU | CBT | CBL | H6 | 67.7° | 173.4° |
| CBU | CBT | CBX | H8 | 55.1° | 57.7° |
| CBU | CBT | CBX | H9 | 64.9° | 177.7° |
| CBU | CBT | CBX | H10 | 175.1° | 62.3° |
| CBT | CBU | O | H11 | 179.6° | 180.0° |
| CBN | CBS | CBR | H18 | 180.0° | 179.6° |
| CBN | CBS | CBR | CBQ | 0.1° | 0.6° |
| CBS | CBN | CBO | CBP | 0.3° | 0.3° |
| CBS | CBN | CBM | H12 | 38.3° | 149.7° |
| CBS | CBN | CBM | H13 | 157.3° | 29.7° |
| CBS | CBN | CBO | H14 | 179.7° | 179.7° |
| CBN | CBS | CBR | H17 | 179.9° | 179.7° |
| CBR | CBS | CBN | CBO | 0.3° | 0.6° |
| CBS | CBR | CBQ | H17 | 180.0° | 179.7° |
| CBS | CBR | CBQ | CBP | 0.2° | 0.3° |
| CBS | CBR | CBQ | H16 | 179.8° | 179.7° |
| CBN | CBO | CBP | H14 | 180.0° | 180.0° |
| CBN | CBO | CBP | CBQ | 0.0° | 0.0° |
| CBO | CBN | CBM | H12 | 142.6° | 30.0° |
| CBO | CBN | CBM | H13 | 23.6° | 150.0° |
| CBN | CBO | CBP | H15 | 180.0° | 179.9° |
| CBO | CBN | CBS | H18 | 179.7° | 179.8° |
| CBR | CBQ | CBP | CBO | 0.2° | 0.0° |
| CBR | CBQ | CBP | H16 | 180.0° | 180.0° |
| CBR | CBQ | CBP | H15 | 179.8° | 180.0° |
| CBQ | CBR | CBS | H18 | 179.9° | 179.8° |
| OXT | CBU | CBT | H7 | 33.6° | 120.0° |
| OXT | CBU | O | H11 | 0.0° | 0.0° |
| O | CBU | CBT | H7 | 146.0° | 60.0° |
| CBO | CBP | CBQ | H15 | 180.0° | 179.9° |
| CBO | CBP | CBQ | H16 | 179.8° | 180.0° |
| CBQ | CBP | CBO | H14 | 180.0° | 180.0° |
| CBP | CBQ | CBR | H17 | 179.9° | 180.0° |
| H1 | NBI | CBJ | H4 | 62.1° | 180.0° |
| H2 | NBI | CBJ | H4 | 57.9° | 56.0° |
| H4 | CBJ | CBL | H5 | 118.2° | 65.4° |
| H4 | CBJ | CBL | H6 | 123.3° | 174.6° |
| H4 | CBJ | CBM | H12 | 177.4° | 175.0° |
| H4 | CBJ | CBM | H13 | 63.7° | 65.0° |
| H5 | CBL | CBT | H7 | 69.0° | 173.3° |
| H6 | CBL | CBT | H7 | 49.5° | 66.7° |
| H7 | CBT | CBX | H8 | 62.4° | 177.7° |
| H7 | CBT | CBX | H9 | 177.6° | 62.3° |
| H7 | CBT | CBX | H10 | 57.6° | 57.7° |
| H8 | CBX | H9 | H10 | 120.0° | 119.9° |
| H14 | CBO | CBP | H15 | 0.0° | 0.0° |
| H15 | CBP | CBQ | H16 | 0.2° | 0.0° |
| H16 | CBQ | CBR | H17 | 0.1° | 0.0° |
| H17 | CBR | CBS | H18 | 0.1° | 0.0° |






