MLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAB | sing | 1.36Å | 1.36Å | |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| OAN | CAL | doub | 1.22Å | 1.23Å | |
| CAA | CAF | sing | 1.39Å | 1.34Å | Aromatic |
| CAP | CAO | sing | 1.53Å | 1.55Å | |
| BR1 | CAC | sing | 1.89Å | 1.89Å | |
| CAC | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAI | sing | 1.47Å | 1.34Å | |
| CAL | OAM | sing | 1.35Å | 1.36Å | |
| CAF | CAI | sing | 1.48Å | 1.35Å | Aromatic |
| CAF | CAE | doub | 1.40Å | 1.34Å | Aromatic |
| CAO | OAM | sing | 1.45Å | 1.45Å | |
| CAI | CAH | doub | 1.36Å | 1.34Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.33Å | Aromatic |
| CAE | NAG | sing | 1.38Å | 1.30Å | Aromatic |
| CAH | NAG | sing | 1.36Å | 1.30Å | Aromatic |
| CAH | CAR | sing | 1.51Å | 1.53Å | |
| NAG | CAQ | sing | 1.40Å | 1.31Å | |
| CAX | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | NAY | sing | 1.47Å | 1.48Å | |
| CAQ | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CBA | NAY | sing | 1.47Å | 1.47Å | |
| NAY | CAZ | sing | 1.47Å | 1.48Å | |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAR | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H9 | sing | 1.09Å | 1.10Å | |
| CAZ | H10 | sing | 1.09Å | 1.10Å | |
| CAZ | H11 | sing | 1.09Å | 1.10Å | |
| CBA | H12 | sing | 1.09Å | 1.10Å | |
| CBA | H13 | sing | 1.09Å | 1.10Å | |
| CBA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.08Å | 1.08Å | |
| OAJ | H16 | sing | 0.97Å | 0.95Å | |
| CAD | H17 | sing | 1.08Å | 1.08Å | |
| CAT | H18 | sing | 1.08Å | 1.08Å | |
| CAU | H19 | sing | 1.08Å | 1.08Å | |
| CAV | H20 | sing | 1.08Å | 1.08Å | |
| CAW | H21 | sing | 1.08Å | 1.08Å | |
| CAX | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CAB | CAA | 123.6° | 119.9° |
| OAJ | CAB | CAC | 116.3° | 120.0° |
| CAB | OAJ | H16 | 109.5° | 114.1° |
| CAA | CAB | CAC | 120.2° | 120.1° |
| CAB | CAA | CAF | 118.9° | 119.6° |
| CAB | CAA | H15 | 120.5° | 120.2° |
| CAB | CAC | BR1 | 122.3° | 119.7° |
| CAB | CAC | CAD | 118.5° | 120.6° |
| OAN | CAL | CAI | 120.5° | 120.0° |
| OAN | CAL | OAM | 122.7° | 120.0° |
| CAA | CAF | CAI | 134.3° | 133.9° |
| CAA | CAF | CAE | 119.9° | 120.2° |
| CAF | CAA | H15 | 120.5° | 120.2° |
| CAP | CAO | OAM | 112.8° | 109.5° |
| CAO | CAP | H1 | 109.5° | 109.5° |
| CAO | CAP | H2 | 109.5° | 109.5° |
| CAO | CAP | H3 | 109.5° | 109.4° |
| CAP | CAO | H4 | 108.7° | 109.5° |
| CAP | CAO | H5 | 108.6° | 109.5° |
| BR1 | CAC | CAD | 119.1° | 119.7° |
| CAC | CAD | CAE | 119.1° | 120.0° |
| CAC | CAD | H17 | 120.4° | 120.0° |
| CAI | CAL | OAM | 116.6° | 120.0° |
| CAL | CAI | CAF | 123.6° | 126.8° |
| CAL | CAI | CAH | 128.1° | 126.7° |
| CAL | OAM | CAO | 114.2° | 117.0° |
| CAI | CAF | CAE | 105.4° | 105.9° |
| CAF | CAI | CAH | 106.8° | 106.5° |
| CAF | CAE | CAD | 123.1° | 119.5° |
| CAF | CAE | NAG | 108.9° | 107.5° |
| OAM | CAO | H4 | 108.6° | 109.4° |
| OAM | CAO | H5 | 108.6° | 109.5° |
| CAI | CAH | NAG | 107.4° | 109.7° |
| CAI | CAH | CAR | 128.4° | 125.2° |
| CAD | CAE | NAG | 127.7° | 133.1° |
| CAE | CAD | H17 | 120.5° | 120.1° |
| CAE | NAG | CAH | 108.3° | 110.3° |
| CAE | NAG | CAQ | 123.5° | 124.8° |
| NAG | CAH | CAR | 123.0° | 125.1° |
| CAH | NAG | CAQ | 127.8° | 124.8° |
| CAH | CAR | NAY | 107.0° | 109.4° |
| CAH | CAR | H6 | 110.1° | 109.5° |
| CAH | CAR | H7 | 110.1° | 109.5° |
| NAG | CAQ | CAX | 114.9° | 120.1° |
| NAG | CAQ | CAT | 124.1° | 120.1° |
| CAQ | CAX | CAW | 120.1° | 119.9° |
| CAX | CAQ | CAT | 121.0° | 119.8° |
| CAQ | CAX | H22 | 120.0° | 120.0° |
| CAX | CAW | CAV | 119.7° | 120.1° |
| CAX | CAW | H21 | 120.1° | 120.0° |
| CAW | CAX | H22 | 119.9° | 120.0° |
| CAR | NAY | CBA | 109.8° | 111.0° |
| CAR | NAY | CAZ | 114.8° | 111.0° |
| NAY | CAR | H6 | 110.1° | 109.5° |
| NAY | CAR | H7 | 110.1° | 109.5° |
| CAQ | CAT | CAU | 118.9° | 119.9° |
| CAQ | CAT | H18 | 120.6° | 120.0° |
| CBA | NAY | CAZ | 111.3° | 111.0° |
| NAY | CBA | H12 | 109.5° | 109.5° |
| NAY | CBA | H13 | 109.5° | 109.5° |
| NAY | CBA | H14 | 109.4° | 109.5° |
| NAY | CAZ | H9 | 109.5° | 109.4° |
| NAY | CAZ | H10 | 109.4° | 109.4° |
| NAY | CAZ | H11 | 109.5° | 109.5° |
| CAW | CAV | CAU | 119.5° | 120.2° |
| CAW | CAV | H20 | 120.2° | 119.9° |
| CAV | CAW | H21 | 120.2° | 120.0° |
| CAT | CAU | CAV | 120.9° | 120.1° |
| CAU | CAT | H18 | 120.6° | 120.1° |
| CAT | CAU | H19 | 119.6° | 120.0° |
| CAV | CAU | H19 | 119.6° | 120.0° |
| CAU | CAV | H20 | 120.3° | 119.9° |
| H1 | CAP | H2 | 109.5° | 109.5° |
| H1 | CAP | H3 | 109.4° | 109.5° |
| H2 | CAP | H3 | 109.5° | 109.5° |
| H4 | CAO | H5 | 109.5° | 109.4° |
| H6 | CAR | H7 | 109.5° | 109.5° |
| H9 | CAZ | H10 | 109.5° | 109.5° |
| H9 | CAZ | H11 | 109.5° | 109.5° |
| H10 | CAZ | H11 | 109.5° | 109.5° |
| H12 | CBA | H13 | 109.5° | 109.4° |
| H12 | CBA | H14 | 109.5° | 109.4° |
| H13 | CBA | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAB | CAA | CAC | 179.3° | 179.9° |
| OAJ | CAB | CAA | CAF | 179.1° | 179.9° |
| OAJ | CAB | CAC | BR1 | 0.3° | 0.0° |
| OAJ | CAB | CAC | CAD | 179.3° | 179.9° |
| OAJ | CAB | CAA | H15 | 0.9° | 0.1° |
| CAB | CAA | CAF | H15 | 180.0° | 180.0° |
| CAA | CAB | CAC | BR1 | 179.7° | 179.9° |
| CAA | CAB | CAC | CAD | 0.1° | 0.0° |
| CAB | CAA | CAF | CAI | 176.0° | 180.0° |
| CAB | CAA | CAF | CAE | 4.3° | 0.0° |
| CAA | CAB | OAJ | H16 | 180.0° | 90.0° |
| CAC | CAB | CAA | CAF | 1.5° | 0.0° |
| CAB | CAC | BR1 | CAD | 179.6° | 180.0° |
| CAB | CAC | CAD | CAE | 1.1° | 0.0° |
| CAC | CAB | CAA | H15 | 178.5° | 180.0° |
| CAC | CAB | OAJ | H16 | 0.6° | 89.9° |
| CAB | CAC | CAD | H17 | 178.9° | 180.0° |
| OAN | CAL | CAI | OAM | 174.8° | 179.9° |
| OAN | CAL | CAI | CAF | 10.5° | 90.3° |
| OAN | CAL | OAM | CAO | 12.0° | 0.1° |
| OAN | CAL | CAI | CAH | 175.1° | 90.0° |
| CAA | CAF | CAI | CAL | 0.5° | 0.0° |
| CAA | CAF | CAI | CAE | 172.5° | 180.0° |
| CAA | CAF | CAI | CAH | 166.9° | 179.8° |
| CAA | CAF | CAE | CAD | 5.8° | 0.1° |
| CAA | CAF | CAE | NAG | 179.5° | 179.9° |
| CAP | CAO | OAM | CAL | 74.5° | 180.0° |
| CAP | CAO | OAM | H4 | 120.5° | 120.0° |
| CAP | CAO | OAM | H5 | 120.5° | 120.1° |
| CAO | CAP | H1 | H2 | 120.0° | 120.0° |
| CAO | CAP | H1 | H3 | 120.0° | 120.0° |
| CAO | CAP | H2 | H3 | 120.0° | 120.0° |
| CAP | CAO | H4 | H5 | 118.5° | 120.0° |
| BR1 | CAC | CAD | CAE | 178.5° | 180.0° |
| BR1 | CAC | CAD | H17 | 1.5° | 0.0° |
| CAC | CAD | CAE | CAF | 4.1° | 0.1° |
| CAC | CAD | CAE | H17 | 180.0° | 180.0° |
| CAC | CAD | CAE | NAG | 177.8° | 179.9° |
| CAL | CAI | CAF | CAH | 167.4° | 179.8° |
| CAL | CAI | CAF | CAE | 173.0° | 180.0° |
| CAI | CAL | OAM | CAO | 173.3° | 180.0° |
| CAL | CAI | CAH | NAG | 178.5° | 180.0° |
| CAL | CAI | CAH | CAR | 11.0° | 0.1° |
| OAM | CAL | CAI | CAF | 174.7° | 89.7° |
| OAM | CAL | CAI | CAH | 10.1° | 90.1° |
| CAL | OAM | CAO | H4 | 46.0° | 60.0° |
| CAL | OAM | CAO | H5 | 165.0° | 59.9° |
| CAI | CAF | CAE | CAD | 179.7° | 179.9° |
| CAI | CAF | CAE | NAG | 5.6° | 0.1° |
| CAF | CAI | CAH | NAG | 14.9° | 0.2° |
| CAF | CAI | CAH | CAR | 177.7° | 179.7° |
| CAI | CAF | CAA | H15 | 3.9° | 0.0° |
| CAE | CAF | CAI | CAH | 5.6° | 0.2° |
| CAF | CAE | CAD | NAG | 173.6° | 179.9° |
| CAF | CAE | NAG | CAH | 15.2° | 0.0° |
| CAF | CAE | NAG | CAQ | 171.6° | 179.8° |
| CAE | CAF | CAA | H15 | 175.6° | 180.0° |
| CAF | CAE | CAD | H17 | 175.9° | 179.9° |
| OAM | CAO | CAP | H1 | 180.0° | 179.9° |
| OAM | CAO | CAP | H2 | 60.0° | 60.0° |
| OAM | CAO | CAP | H3 | 60.0° | 60.1° |
| OAM | CAO | H4 | H5 | 118.5° | 120.0° |
| CAI | CAH | NAG | CAE | 18.6° | 0.2° |
| CAI | CAH | NAG | CAR | 168.3° | 179.9° |
| CAI | CAH | NAG | CAQ | 168.6° | 180.0° |
| CAI | CAH | CAR | NAY | 112.2° | 90.1° |
| CAI | CAH | CAR | H6 | 7.4° | 29.9° |
| CAI | CAH | CAR | H7 | 128.2° | 149.9° |
| CAD | CAE | NAG | CAH | 170.4° | 179.9° |
| CAD | CAE | NAG | CAQ | 2.8° | 0.1° |
| CAE | NAG | CAH | CAQ | 172.8° | 179.8° |
| CAE | NAG | CAH | CAR | 173.1° | 179.8° |
| CAE | NAG | CAQ | CAX | 79.5° | 114.9° |
| CAE | NAG | CAQ | CAT | 101.6° | 64.8° |
| NAG | CAE | CAD | H17 | 2.2° | 0.1° |
| CAH | NAG | CAQ | CAX | 108.7° | 65.3° |
| NAG | CAH | CAR | NAY | 82.2° | 90.0° |
| CAH | NAG | CAQ | CAT | 70.2° | 115.0° |
| NAG | CAH | CAR | H6 | 158.2° | 150.0° |
| NAG | CAH | CAR | H7 | 37.5° | 30.0° |
| CAR | CAH | NAG | CAQ | 0.3° | 0.0° |
| CAH | CAR | NAY | H6 | 119.6° | 120.0° |
| CAH | CAR | NAY | H7 | 119.6° | 120.0° |
| CAH | CAR | NAY | CBA | 64.4° | 170.0° |
| CAH | CAR | NAY | CAZ | 169.2° | 66.0° |
| CAH | CAR | H6 | H7 | 121.1° | 120.0° |
| NAG | CAQ | CAX | CAT | 178.9° | 179.7° |
| NAG | CAQ | CAX | CAW | 179.5° | 179.7° |
| NAG | CAQ | CAT | CAU | 178.7° | 180.0° |
| NAG | CAQ | CAT | H18 | 1.3° | 0.0° |
| NAG | CAQ | CAX | H22 | 0.5° | 0.0° |
| CAQ | CAX | CAW | H22 | 180.0° | 179.7° |
| CAQ | CAX | CAW | CAV | 0.5° | 0.6° |
| CAX | CAQ | CAT | CAU | 0.1° | 0.2° |
| CAX | CAQ | CAT | H18 | 179.9° | 179.7° |
| CAQ | CAX | CAW | H21 | 179.5° | 179.7° |
| CAW | CAX | CAQ | CAT | 0.6° | 0.6° |
| CAX | CAW | CAV | H21 | 180.0° | 179.7° |
| CAX | CAW | CAV | CAU | 0.2° | 0.3° |
| CAX | CAW | CAV | H20 | 179.8° | 179.7° |
| CAR | NAY | CBA | CAZ | 128.3° | 123.9° |
| NAY | CAR | H6 | H7 | 121.1° | 120.0° |
| CAR | NAY | CAZ | H9 | 180.0° | 60.0° |
| CAR | NAY | CAZ | H10 | 60.0° | 180.0° |
| CAR | NAY | CAZ | H11 | 60.0° | 60.0° |
| CAR | NAY | CBA | H12 | 180.0° | 60.0° |
| CAR | NAY | CBA | H13 | 60.0° | 180.0° |
| CAR | NAY | CBA | H14 | 60.0° | 60.0° |
| CAQ | CAT | CAU | H18 | 180.0° | 179.9° |
| CAQ | CAT | CAU | CAV | 0.8° | 0.0° |
| CAQ | CAT | CAU | H19 | 179.2° | 180.0° |
| CAT | CAQ | CAX | H22 | 179.4° | 179.8° |
| CBA | NAY | CAR | H6 | 55.2° | 70.0° |
| CBA | NAY | CAR | H7 | 176.0° | 50.0° |
| CBA | NAY | CAZ | H9 | 54.4° | 63.9° |
| CBA | NAY | CAZ | H10 | 65.6° | 56.1° |
| CBA | NAY | CAZ | H11 | 174.4° | 176.1° |
| NAY | CBA | H12 | H13 | 120.0° | 120.0° |
| NAY | CBA | H12 | H14 | 120.0° | 120.0° |
| NAY | CBA | H13 | H14 | 120.0° | 120.1° |
| CAZ | NAY | CAR | H6 | 71.1° | 54.0° |
| CAZ | NAY | CAR | H7 | 49.6° | 174.0° |
| NAY | CAZ | H9 | H10 | 120.0° | 120.0° |
| NAY | CAZ | H9 | H11 | 120.0° | 120.0° |
| NAY | CAZ | H10 | H11 | 120.0° | 120.0° |
| CAZ | NAY | CBA | H12 | 51.7° | 176.1° |
| CAZ | NAY | CBA | H13 | 171.7° | 56.1° |
| CAZ | NAY | CBA | H14 | 68.3° | 64.0° |
| CAW | CAV | CAU | CAT | 0.9° | 0.0° |
| CAW | CAV | CAU | H20 | 180.0° | 179.9° |
| CAW | CAV | CAU | H19 | 179.1° | 180.0° |
| CAV | CAW | CAX | H22 | 179.5° | 179.7° |
| CAT | CAU | CAV | H19 | 180.0° | 180.0° |
| CAT | CAU | CAV | H20 | 179.2° | 179.9° |
| CAV | CAU | CAT | H18 | 179.2° | 180.0° |
| CAU | CAV | CAW | H21 | 179.8° | 180.0° |
| H1 | CAP | H2 | H3 | 120.0° | 120.1° |
| H1 | CAP | CAO | H4 | 59.6° | 60.0° |
| H1 | CAP | CAO | H5 | 59.5° | 60.0° |
| H2 | CAP | CAO | H4 | 60.5° | 60.0° |
| H2 | CAP | CAO | H5 | 179.5° | 180.0° |
| H3 | CAP | CAO | H4 | 179.5° | 180.0° |
| H3 | CAP | CAO | H5 | 60.5° | 60.0° |
| H9 | CAZ | H10 | H11 | 120.0° | 120.0° |
| H12 | CBA | H13 | H14 | 120.0° | 119.9° |
| H18 | CAT | CAU | H19 | 0.8° | 0.1° |
| H19 | CAU | CAV | H20 | 0.9° | 0.0° |
| H20 | CAV | CAW | H21 | 0.2° | 0.0° |
| H21 | CAW | CAX | H22 | 0.5° | 0.0° |
