BOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAP | sing | 1.36Å | 1.36Å | |
| CAP | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAQ | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAN | sing | 1.51Å | 1.54Å | |
| CAQ | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAT | sing | 1.48Å | 1.35Å | |
| CAT | CAS | doub | 1.38Å | 1.37Å | Aromatic |
| CAT | SAM | sing | 1.76Å | 1.69Å | Aromatic |
| CAN | CAS | sing | 1.42Å | 1.36Å | |
| CAN | OAD | doub | 1.21Å | 1.24Å | |
| CAS | NAK | sing | 1.33Å | 1.36Å | Aromatic |
| SAM | CAR | sing | 1.76Å | 1.65Å | Aromatic |
| NAK | CAR | doub | 1.29Å | 1.34Å | Aromatic |
| CAR | NAL | sing | 1.39Å | 1.35Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| NAL | C | sing | 1.35Å | 1.36Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| NAL | H15 | sing | 0.97Å | 1.00Å | |
| OAF | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAP | CAH | 119.3° | 120.0° |
| OAF | CAP | CAJ | 120.4° | 120.0° |
| CAP | OAF | H16 | 109.5° | 114.0° |
| CAH | CAP | CAJ | 120.3° | 120.1° |
| CAP | CAH | CAG | 119.5° | 120.2° |
| CAP | CAH | H12 | 120.3° | 119.9° |
| CAP | CAJ | CAQ | 120.7° | 119.8° |
| CAP | CAJ | H14 | 119.6° | 120.1° |
| CAH | CAG | CAI | 120.1° | 120.2° |
| CAH | CAG | H11 | 120.0° | 119.9° |
| CAG | CAH | H12 | 120.3° | 119.9° |
| CAJ | CAQ | CAI | 118.2° | 119.7° |
| CAJ | CAQ | CAT | 119.6° | 120.1° |
| CAQ | CAJ | H14 | 119.6° | 120.1° |
| CAG | CAI | CAQ | 121.2° | 120.0° |
| CAI | CAG | H11 | 120.0° | 119.9° |
| CAG | CAI | H13 | 119.4° | 120.1° |
| CAA | CAN | CAS | 120.2° | 120.0° |
| CAA | CAN | OAD | 118.3° | 120.0° |
| CAN | CAA | H8 | 109.5° | 109.5° |
| CAN | CAA | H9 | 109.5° | 109.5° |
| CAN | CAA | H10 | 109.5° | 109.5° |
| CAI | CAQ | CAT | 122.0° | 120.1° |
| CAQ | CAI | H13 | 119.4° | 120.0° |
| CAQ | CAT | CAS | 134.5° | 126.0° |
| CAQ | CAT | SAM | 117.9° | 126.0° |
| CAS | CAT | SAM | 107.6° | 108.0° |
| CAT | CAS | CAN | 131.9° | 122.8° |
| CAT | CAS | NAK | 112.6° | 114.3° |
| CAT | SAM | CAR | 95.9° | 90.3° |
| CAS | CAN | OAD | 120.8° | 120.0° |
| CAN | CAS | NAK | 115.5° | 122.9° |
| CAS | NAK | CAR | 116.0° | 117.2° |
| SAM | CAR | NAK | 108.0° | 110.1° |
| SAM | CAR | NAL | 127.9° | 124.9° |
| NAK | CAR | NAL | 124.1° | 124.9° |
| CAR | NAL | C | 120.9° | 120.0° |
| CAR | NAL | H15 | 119.6° | 120.0° |
| O | C | NAL | 126.3° | 120.0° |
| O | C | CA | 117.4° | 120.0° |
| NAL | C | CA | 116.3° | 120.0° |
| C | NAL | H15 | 119.6° | 120.0° |
| C | CA | CB | 107.6° | 109.4° |
| C | CA | N | 111.4° | 109.5° |
| C | CA | H4 | 107.8° | 109.5° |
| CB | CA | N | 113.8° | 109.5° |
| CB | CA | H4 | 107.7° | 109.5° |
| CA | CB | H5 | 109.5° | 109.4° |
| CA | CB | H6 | 109.5° | 109.5° |
| CA | CB | H7 | 109.5° | 109.5° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 108.4° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.4° | 109.5° |
| H5 | CB | H7 | 109.5° | 109.4° |
| H6 | CB | H7 | 109.4° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.4° |
| H8 | CAA | H10 | 109.4° | 109.5° |
| H9 | CAA | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAP | CAH | CAJ | 180.0° | 180.0° |
| OAF | CAP | CAH | CAG | 179.9° | 180.0° |
| OAF | CAP | CAJ | CAQ | 178.8° | 179.7° |
| OAF | CAP | CAH | H12 | 0.1° | 0.0° |
| OAF | CAP | CAJ | H14 | 1.2° | 0.3° |
| CAP | CAH | CAG | H12 | 180.0° | 180.0° |
| CAH | CAP | CAJ | CAQ | 1.2° | 0.3° |
| CAP | CAH | CAG | CAI | 0.2° | 0.0° |
| CAP | CAH | CAG | H11 | 179.8° | 179.7° |
| CAH | CAP | CAJ | H14 | 178.9° | 179.7° |
| CAH | CAP | OAF | H16 | 180.0° | 89.9° |
| CAJ | CAP | CAH | CAG | 0.1° | 0.0° |
| CAP | CAJ | CAQ | H14 | 180.0° | 179.4° |
| CAP | CAJ | CAQ | CAI | 2.7° | 0.6° |
| CAP | CAJ | CAQ | CAT | 178.5° | 180.0° |
| CAJ | CAP | CAH | H12 | 179.9° | 180.0° |
| CAJ | CAP | OAF | H16 | 0.1° | 90.0° |
| CAH | CAG | CAI | H11 | 180.0° | 179.7° |
| CAH | CAG | CAI | CAQ | 1.8° | 0.3° |
| CAH | CAG | CAI | H13 | 178.2° | 179.7° |
| CAJ | CAQ | CAI | CAG | 3.0° | 0.6° |
| CAJ | CAQ | CAI | CAT | 175.7° | 179.4° |
| CAJ | CAQ | CAT | CAS | 140.0° | 123.4° |
| CAJ | CAQ | CAT | SAM | 42.7° | 56.3° |
| CAJ | CAQ | CAI | H13 | 177.0° | 179.4° |
| CAG | CAI | CAQ | H13 | 180.0° | 180.0° |
| CAG | CAI | CAQ | CAT | 178.7° | 180.0° |
| CAI | CAG | CAH | H12 | 179.8° | 180.0° |
| CAA | CAN | CAS | CAT | 26.6° | 174.1° |
| CAA | CAN | CAS | OAD | 170.8° | 180.0° |
| CAA | CAN | CAS | NAK | 151.0° | 6.0° |
| CAN | CAA | H8 | H9 | 120.0° | 120.0° |
| CAN | CAA | H8 | H10 | 120.0° | 120.0° |
| CAN | CAA | H9 | H10 | 120.0° | 120.0° |
| CAI | CAQ | CAT | CAS | 44.4° | 57.2° |
| CAI | CAQ | CAT | SAM | 133.0° | 123.1° |
| CAQ | CAI | CAG | H11 | 178.2° | 180.0° |
| CAI | CAQ | CAJ | H14 | 177.3° | 180.0° |
| CAQ | CAT | CAS | SAM | 177.5° | 179.7° |
| CAQ | CAT | CAS | CAN | 4.2° | 0.1° |
| CAQ | CAT | CAS | NAK | 178.2° | 179.8° |
| CAQ | CAT | SAM | CAR | 178.6° | 179.9° |
| CAT | CAQ | CAI | H13 | 1.3° | 0.0° |
| CAT | CAQ | CAJ | H14 | 1.5° | 0.6° |
| CAT | CAS | CAN | NAK | 177.6° | 179.9° |
| CAT | CAS | CAN | OAD | 162.6° | 5.9° |
| CAS | CAT | SAM | CAR | 0.6° | 0.2° |
| CAT | CAS | NAK | CAR | 0.3° | 0.1° |
| SAM | CAT | CAS | CAN | 178.3° | 179.8° |
| SAM | CAT | CAS | NAK | 0.6° | 0.1° |
| CAT | SAM | CAR | NAK | 0.5° | 0.3° |
| CAT | SAM | CAR | NAL | 178.4° | 180.0° |
| CAN | CAS | NAK | CAR | 178.4° | 180.0° |
| CAS | CAN | CAA | H8 | 171.0° | 0.0° |
| CAS | CAN | CAA | H9 | 51.0° | 119.9° |
| CAS | CAN | CAA | H10 | 69.0° | 120.0° |
| OAD | CAN | CAS | NAK | 19.8° | 174.0° |
| OAD | CAN | CAA | H8 | 0.0° | 180.0° |
| OAD | CAN | CAA | H9 | 120.0° | 60.0° |
| OAD | CAN | CAA | H10 | 120.0° | 60.0° |
| CAS | NAK | CAR | SAM | 0.2° | 0.3° |
| CAS | NAK | CAR | NAL | 178.2° | 180.0° |
| SAM | CAR | NAK | NAL | 178.0° | 179.7° |
| SAM | CAR | NAL | C | 4.5° | 179.7° |
| SAM | CAR | NAL | H15 | 175.5° | 0.3° |
| NAK | CAR | NAL | C | 173.1° | 0.1° |
| NAK | CAR | NAL | H15 | 6.9° | 180.0° |
| CAR | NAL | C | O | 5.5° | 0.0° |
| CAR | NAL | C | H15 | 180.0° | 180.0° |
| CAR | NAL | C | CA | 176.3° | 180.0° |
| O | C | NAL | CA | 178.2° | 180.0° |
| O | C | CA | CB | 58.0° | 100.0° |
| O | C | CA | N | 176.7° | 20.0° |
| O | C | CA | H4 | 57.9° | 140.1° |
| O | C | NAL | H15 | 174.5° | 180.0° |
| NAL | C | CA | CB | 120.3° | 80.0° |
| NAL | C | CA | N | 5.0° | 160.0° |
| NAL | C | CA | H4 | 123.8° | 39.9° |
| C | CA | CB | N | 123.9° | 120.0° |
| C | CA | CB | H4 | 115.9° | 120.0° |
| C | CA | N | H4 | 118.4° | 120.0° |
| C | CA | N | H1 | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 64.0° |
| C | CA | CB | H5 | 180.0° | 180.0° |
| C | CA | CB | H6 | 60.0° | 60.0° |
| C | CA | CB | H7 | 60.0° | 60.0° |
| CA | C | NAL | H15 | 3.7° | 0.0° |
| CB | CA | N | H4 | 119.8° | 120.0° |
| CB | CA | N | H1 | 58.2° | 60.0° |
| CB | CA | N | H2 | 61.8° | 176.0° |
| CA | CB | H5 | H6 | 120.0° | 120.0° |
| CA | CB | H5 | H7 | 120.0° | 120.0° |
| CA | CB | H6 | H7 | 120.0° | 120.0° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 56.1° | 60.0° |
| N | CA | CB | H6 | 176.1° | 180.0° |
| N | CA | CB | H7 | 63.9° | 59.9° |
| H1 | N | CA | H4 | 61.6° | 180.0° |
| H2 | N | CA | H4 | 178.4° | 56.0° |
| H4 | CA | CB | H5 | 64.1° | 60.1° |
| H4 | CA | CB | H6 | 55.9° | 59.9° |
| H4 | CA | CB | H7 | 175.9° | 180.0° |
| H5 | CB | H6 | H7 | 120.0° | 120.0° |
| H8 | CAA | H9 | H10 | 120.0° | 120.0° |
| H11 | CAG | CAH | H12 | 0.2° | 0.3° |
| H11 | CAG | CAI | H13 | 1.8° | 0.0° |
