3MM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | SAI | sing | 1.82Å | 1.77Å | |
| SAI | CAG | sing | 1.81Å | 1.77Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAK | sing | 1.53Å | 1.52Å | |
| CAK | CAJ | sing | 1.51Å | 1.50Å | |
| CAK | NAL | sing | 1.47Å | 1.48Å | |
| CAJ | OAF | doub | 1.21Å | 1.21Å | |
| CAJ | OXT | sing | 1.34Å | 1.78Å | |
| NAL | CAB | sing | 1.47Å | 1.47Å | |
| NAL | CAC | sing | 1.47Å | 1.47Å | |
| NAL | CAD | sing | 1.47Å | 1.48Å | |
| CAA | H1AA | sing | 1.09Å | 1.10Å | |
| CAA | H2AA | sing | 1.09Å | 1.10Å | |
| CAA | H3AA | sing | 1.09Å | 1.10Å | |
| CAG | H1AG | sing | 1.09Å | 1.10Å | |
| CAG | H2AG | sing | 1.09Å | 1.10Å | |
| CAH | H1AH | sing | 1.09Å | 1.10Å | |
| CAH | H2AH | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAB | H1AB | sing | 1.09Å | 1.10Å | |
| CAB | H2AB | sing | 1.09Å | 1.10Å | |
| CAB | H3AB | sing | 1.09Å | 1.10Å | |
| CAC | H1AC | sing | 1.09Å | 1.10Å | |
| CAC | H2AC | sing | 1.09Å | 1.10Å | |
| CAC | H3AC | sing | 1.09Å | 1.10Å | |
| CAD | H1AD | sing | 1.09Å | 1.10Å | |
| CAD | H2AD | sing | 1.09Å | 1.10Å | |
| CAD | H3AD | sing | 1.09Å | 1.10Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | SAI | CAG | 115.2° | 103.0° |
| SAI | CAA | H1AA | 109.5° | 109.4° |
| SAI | CAA | H2AA | 109.5° | 109.5° |
| SAI | CAA | H3AA | 109.5° | 109.5° |
| SAI | CAG | CAH | 112.4° | 109.5° |
| SAI | CAG | H1AG | 108.5° | 109.5° |
| SAI | CAG | H2AG | 107.9° | 109.5° |
| CAG | CAH | CAK | 112.8° | 109.5° |
| CAH | CAG | H1AG | 108.5° | 109.5° |
| CAH | CAG | H2AG | 107.9° | 109.5° |
| CAG | CAH | H1AH | 108.4° | 109.5° |
| CAG | CAH | H2AH | 107.6° | 109.5° |
| CAH | CAK | CAJ | 111.6° | 109.5° |
| CAH | CAK | NAL | 120.5° | 109.5° |
| CAK | CAH | H1AH | 108.4° | 109.5° |
| CAK | CAH | H2AH | 107.6° | 109.5° |
| CAH | CAK | HAK | 99.4° | 109.5° |
| CAJ | CAK | NAL | 109.2° | 109.5° |
| CAK | CAJ | OAF | 118.1° | 120.0° |
| CAK | CAJ | OXT | 123.3° | 120.0° |
| CAJ | CAK | HAK | 113.2° | 109.4° |
| CAK | NAL | CAB | 102.3° | 109.5° |
| CAK | NAL | CAC | 112.4° | 109.5° |
| CAK | NAL | CAD | 115.7° | 109.5° |
| NAL | CAK | HAK | 102.3° | 109.5° |
| OAF | CAJ | OXT | 118.5° | 120.0° |
| CAJ | OXT | HOXT | 109.5° | 117.0° |
| CAB | NAL | CAC | 110.8° | 109.5° |
| CAB | NAL | CAD | 109.3° | 109.5° |
| NAL | CAB | H1AB | 109.5° | 109.4° |
| NAL | CAB | H2AB | 109.5° | 109.5° |
| NAL | CAB | H3AB | 109.4° | 109.5° |
| CAC | NAL | CAD | 106.3° | 109.5° |
| NAL | CAC | H1AC | 109.5° | 109.4° |
| NAL | CAC | H2AC | 109.4° | 109.5° |
| NAL | CAC | H3AC | 109.5° | 109.4° |
| NAL | CAD | H1AD | 109.5° | 109.5° |
| NAL | CAD | H2AD | 109.5° | 109.5° |
| NAL | CAD | H3AD | 109.4° | 109.5° |
| H1AA | CAA | H2AA | 109.4° | 109.5° |
| H1AA | CAA | H3AA | 109.5° | 109.5° |
| H2AA | CAA | H3AA | 109.5° | 109.5° |
| H1AG | CAG | H2AG | 111.7° | 109.5° |
| H1AH | CAH | H2AH | 112.1° | 109.4° |
| H1AB | CAB | H2AB | 109.5° | 109.5° |
| H1AB | CAB | H3AB | 109.5° | 109.5° |
| H2AB | CAB | H3AB | 109.4° | 109.5° |
| H1AC | CAC | H2AC | 109.5° | 109.5° |
| H1AC | CAC | H3AC | 109.4° | 109.4° |
| H2AC | CAC | H3AC | 109.5° | 109.5° |
| H1AD | CAD | H2AD | 109.5° | 109.5° |
| H1AD | CAD | H3AD | 109.5° | 109.4° |
| H2AD | CAD | H3AD | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | SAI | CAG | CAH | 9.1° | 180.0° |
| SAI | CAA | H1AA | H2AA | 120.0° | 120.0° |
| SAI | CAA | H1AA | H3AA | 120.0° | 120.0° |
| SAI | CAA | H2AA | H3AA | 120.0° | 120.0° |
| CAA | SAI | CAG | H1AG | 110.9° | 60.0° |
| CAA | SAI | CAG | H2AG | 127.8° | 60.0° |
| SAI | CAG | CAH | H1AG | 120.0° | 120.0° |
| SAI | CAG | CAH | H2AG | 118.8° | 120.0° |
| SAI | CAG | CAH | CAK | 115.3° | 172.1° |
| CAG | SAI | CAA | H1AA | 168.7° | 60.0° |
| CAG | SAI | CAA | H2AA | 71.3° | 60.0° |
| CAG | SAI | CAA | H3AA | 48.7° | 180.0° |
| SAI | CAG | H1AG | H2AG | 118.8° | 120.0° |
| SAI | CAG | CAH | H1AH | 4.7° | 67.9° |
| SAI | CAG | CAH | H2AH | 126.2° | 52.0° |
| CAG | CAH | CAK | H1AH | 120.0° | 120.0° |
| CAG | CAH | CAK | H2AH | 118.6° | 120.0° |
| CAG | CAH | CAK | CAJ | 54.8° | 174.2° |
| CAG | CAH | CAK | NAL | 175.2° | 65.8° |
| CAH | CAG | H1AG | H2AG | 118.8° | 120.0° |
| CAG | CAH | H1AH | H2AH | 118.7° | 120.0° |
| CAG | CAH | CAK | HAK | 64.9° | 54.2° |
| CAH | CAK | CAJ | NAL | 135.6° | 120.0° |
| CAH | CAK | CAJ | HAK | 111.1° | 120.0° |
| CAH | CAK | NAL | HAK | 108.8° | 120.1° |
| CAH | CAK | CAJ | OAF | 138.8° | 82.9° |
| CAH | CAK | CAJ | OXT | 37.1° | 97.1° |
| CAH | CAK | NAL | CAB | 137.6° | 35.0° |
| CAH | CAK | NAL | CAC | 18.7° | 155.0° |
| CAH | CAK | NAL | CAD | 103.7° | 85.0° |
| CAK | CAH | CAG | H1AG | 124.7° | 52.1° |
| CAK | CAH | CAG | H2AG | 3.5° | 67.9° |
| CAK | CAH | H1AH | H2AH | 118.6° | 120.0° |
| CAJ | CAK | NAL | HAK | 120.2° | 120.0° |
| CAK | CAJ | OAF | OXT | 176.0° | 180.0° |
| CAJ | CAK | NAL | CAB | 91.4° | 85.0° |
| CAJ | CAK | NAL | CAC | 149.7° | 35.0° |
| CAJ | CAK | NAL | CAD | 27.3° | 155.0° |
| CAJ | CAK | CAH | H1AH | 174.8° | 65.8° |
| CAJ | CAK | CAH | H2AH | 63.8° | 54.1° |
| CAK | CAJ | OXT | HOXT | 175.8° | 180.0° |
| NAL | CAK | CAJ | OAF | 85.6° | 37.1° |
| NAL | CAK | CAJ | OXT | 98.6° | 142.9° |
| CAK | NAL | CAB | CAC | 120.0° | 120.0° |
| CAK | NAL | CAB | CAD | 123.1° | 120.0° |
| CAK | NAL | CAC | CAD | 127.6° | 120.0° |
| NAL | CAK | CAH | H1AH | 55.2° | 54.2° |
| NAL | CAK | CAH | H2AH | 66.2° | 174.1° |
| CAK | NAL | CAB | H1AB | 102.3° | 51.7° |
| CAK | NAL | CAB | H2AB | 17.7° | 171.7° |
| CAK | NAL | CAB | H3AB | 137.7° | 68.3° |
| CAK | NAL | CAC | H1AC | 95.6° | 61.8° |
| CAK | NAL | CAC | H2AC | 24.5° | 178.2° |
| CAK | NAL | CAC | H3AC | 144.5° | 58.2° |
| CAK | NAL | CAD | H1AD | 165.2° | 70.7° |
| CAK | NAL | CAD | H2AD | 45.2° | 169.3° |
| CAK | NAL | CAD | H3AD | 74.8° | 49.3° |
| OAF | CAJ | CAK | HAK | 27.7° | 157.1° |
| OAF | CAJ | OXT | HOXT | 0.0° | 0.0° |
| OXT | CAJ | CAK | HAK | 148.2° | 22.9° |
| CAB | NAL | CAC | CAD | 118.6° | 120.0° |
| CAB | NAL | CAK | HAK | 28.8° | 155.0° |
| NAL | CAB | H1AB | H2AB | 120.0° | 120.0° |
| NAL | CAB | H1AB | H3AB | 120.0° | 120.0° |
| NAL | CAB | H2AB | H3AB | 120.0° | 120.0° |
| CAB | NAL | CAC | H1AC | 18.3° | 178.2° |
| CAB | NAL | CAC | H2AC | 138.3° | 58.2° |
| CAB | NAL | CAC | H3AC | 101.7° | 61.8° |
| CAB | NAL | CAD | H1AD | 80.0° | 49.3° |
| CAB | NAL | CAD | H2AD | 160.0° | 70.7° |
| CAB | NAL | CAD | H3AD | 40.0° | 169.3° |
| CAC | NAL | CAK | HAK | 90.1° | 85.0° |
| CAC | NAL | CAB | H1AB | 137.6° | 68.3° |
| CAC | NAL | CAB | H2AB | 102.3° | 51.6° |
| CAC | NAL | CAB | H3AB | 17.6° | 171.7° |
| NAL | CAC | H1AC | H2AC | 120.0° | 120.1° |
| NAL | CAC | H1AC | H3AC | 120.0° | 119.9° |
| NAL | CAC | H2AC | H3AC | 120.0° | 120.0° |
| CAC | NAL | CAD | H1AD | 39.6° | 169.3° |
| CAC | NAL | CAD | H2AD | 80.4° | 49.3° |
| CAC | NAL | CAD | H3AD | 159.6° | 70.8° |
| CAD | NAL | CAK | HAK | 147.5° | 35.0° |
| CAD | NAL | CAB | H1AB | 20.8° | 171.7° |
| CAD | NAL | CAB | H2AB | 140.8° | 68.3° |
| CAD | NAL | CAB | H3AB | 99.2° | 51.7° |
| CAD | NAL | CAC | H1AC | 136.9° | 58.3° |
| CAD | NAL | CAC | H2AC | 103.1° | 61.8° |
| CAD | NAL | CAC | H3AC | 16.9° | 178.2° |
| NAL | CAD | H1AD | H2AD | 120.0° | 120.0° |
| NAL | CAD | H1AD | H3AD | 120.0° | 120.0° |
| NAL | CAD | H2AD | H3AD | 120.0° | 120.1° |
| H1AA | CAA | H2AA | H3AA | 120.0° | 120.0° |
| H1AG | CAG | CAH | H1AH | 115.3° | 172.1° |
| H1AG | CAG | CAH | H2AH | 6.2° | 68.0° |
| H2AG | CAG | CAH | H1AH | 123.5° | 52.1° |
| H2AG | CAG | CAH | H2AH | 115.0° | 172.0° |
| H1AH | CAH | CAK | HAK | 55.1° | 174.2° |
| H2AH | CAH | CAK | HAK | 176.5° | 65.8° |
| H1AB | CAB | H2AB | H3AB | 120.0° | 120.1° |
| H1AC | CAC | H2AC | H3AC | 120.0° | 120.0° |
| H1AD | CAD | H2AD | H3AD | 120.0° | 120.0° |
