CMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.72Å | 1.73Å | |
| C2 | C3 | doub | 1.34Å | 1.36Å | |
| C2 | C15 | sing | 1.49Å | 1.42Å | |
| C3 | C4 | sing | 1.49Å | 1.53Å | |
| C3 | N11 | sing | 1.38Å | 1.37Å | |
| C4 | N5 | sing | 1.44Å | 1.49Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| N5 | C6 | sing | 1.45Å | 1.48Å | |
| N5 | C9 | sing | 1.38Å | 1.38Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | N10 | doub | 1.29Å | 1.30Å | |
| N10 | H10 | sing | 1.03Å | 1.00Å | |
| N11 | C12 | sing | 1.38Å | 1.35Å | |
| C12 | O13 | doub | 1.23Å | 1.22Å | |
| C12 | N14 | sing | 1.39Å | 1.35Å | |
| N14 | C15 | sing | 1.39Å | 1.34Å | |
| C15 | O16 | doub | 1.23Å | 1.21Å | |
| HN1 | N11 | sing | 1.02Å | 1.00Å | |
| HN2 | N14 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 121.2° | 123.9° |
| CL1 | C2 | C15 | 119.6° | 116.1° |
| C3 | C2 | C15 | 119.3° | 120.0° |
| C2 | C3 | C4 | 123.2° | 125.6° |
| C2 | C3 | N11 | 117.1° | 120.4° |
| C2 | C15 | N14 | 121.1° | 114.7° |
| C2 | C15 | O16 | 119.8° | 122.2° |
| C4 | C3 | N11 | 119.6° | 114.0° |
| C3 | C4 | N5 | 106.3° | 107.9° |
| C3 | C4 | H4C1 | 110.3° | 109.2° |
| C3 | C4 | H4C2 | 111.3° | 109.3° |
| C3 | N11 | C12 | 123.3° | 124.3° |
| C3 | N11 | HN1 | 118.3° | 117.7° |
| N5 | C4 | H4C1 | 110.3° | 110.4° |
| N5 | C4 | H4C2 | 111.3° | 110.4° |
| C4 | N5 | C6 | 124.5° | 120.5° |
| C4 | N5 | C9 | 125.7° | 126.2° |
| H4C1 | C4 | H4C2 | 107.4° | 109.7° |
| C6 | N5 | C9 | 109.8° | 112.2° |
| N5 | C6 | C7 | 105.8° | 102.2° |
| N5 | C6 | H6C1 | 110.4° | 110.2° |
| N5 | C6 | H6C2 | 111.6° | 112.3° |
| N5 | C9 | C8 | 113.8° | 109.2° |
| N5 | C9 | N10 | 122.5° | 130.6° |
| C7 | C6 | H6C1 | 110.4° | 110.9° |
| C7 | C6 | H6C2 | 111.6° | 111.6° |
| C6 | C7 | C8 | 106.8° | 105.0° |
| C6 | C7 | H7C1 | 110.1° | 112.5° |
| C6 | C7 | H7C2 | 111.0° | 109.4° |
| H6C1 | C6 | H6C2 | 107.1° | 109.5° |
| C8 | C7 | H7C1 | 110.2° | 112.7° |
| C8 | C7 | H7C2 | 111.1° | 109.3° |
| C7 | C8 | C9 | 101.3° | 101.8° |
| C7 | C8 | H8C1 | 111.4° | 111.5° |
| C7 | C8 | H8C2 | 114.2° | 112.5° |
| H7C1 | C7 | H7C2 | 107.7° | 107.8° |
| C9 | C8 | H8C1 | 111.5° | 108.8° |
| C9 | C8 | H8C2 | 114.1° | 111.8° |
| C8 | C9 | N10 | 123.7° | 120.1° |
| H8C1 | C8 | H8C2 | 104.6° | 110.0° |
| C9 | N10 | H10 | 120.0° | 109.3° |
| N11 | C12 | O13 | 119.0° | 122.8° |
| N11 | C12 | N14 | 120.0° | 114.6° |
| C12 | N11 | HN1 | 118.3° | 118.0° |
| O13 | C12 | N14 | 120.9° | 122.6° |
| C12 | N14 | C15 | 119.2° | 126.1° |
| C12 | N14 | HN2 | 120.4° | 116.9° |
| N14 | C15 | O16 | 119.2° | 123.2° |
| C15 | N14 | HN2 | 120.4° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C15 | 179.5° | 180.0° |
| CL1 | C2 | C3 | C4 | 2.3° | 0.0° |
| CL1 | C2 | C3 | N11 | 179.8° | 180.0° |
| CL1 | C2 | C15 | N14 | 179.2° | 180.0° |
| CL1 | C2 | C15 | O16 | 0.8° | 0.1° |
| C2 | C3 | C4 | N11 | 177.9° | 180.0° |
| C2 | C3 | C4 | N5 | 115.6° | 90.0° |
| C2 | C3 | C4 | H4C1 | 4.0° | 30.0° |
| C2 | C3 | C4 | H4C2 | 123.1° | 150.0° |
| C2 | C3 | N11 | C12 | 0.3° | 0.0° |
| C3 | C2 | C15 | N14 | 1.3° | 0.0° |
| C3 | C2 | C15 | O16 | 178.6° | 179.9° |
| C2 | C3 | N11 | HN1 | 179.7° | 180.0° |
| C15 | C2 | C3 | C4 | 178.2° | 180.0° |
| C15 | C2 | C3 | N11 | 0.3° | 0.0° |
| C2 | C15 | N14 | C12 | 1.6° | 0.0° |
| C2 | C15 | N14 | O16 | 179.9° | 179.9° |
| C2 | C15 | N14 | HN2 | 178.4° | 179.9° |
| C3 | C4 | N5 | H4C1 | 119.5° | 119.2° |
| C3 | C4 | N5 | H4C2 | 121.3° | 119.4° |
| C3 | C4 | H4C1 | H4C2 | 121.4° | 119.7° |
| C3 | C4 | N5 | C6 | 52.1° | 73.9° |
| C3 | C4 | N5 | C9 | 126.8° | 119.3° |
| C4 | C3 | N11 | C12 | 177.7° | 180.0° |
| C4 | C3 | N11 | HN1 | 2.3° | 0.0° |
| N11 | C3 | C4 | N5 | 62.3° | 90.0° |
| N11 | C3 | C4 | H4C1 | 178.2° | 150.0° |
| N11 | C3 | C4 | H4C2 | 59.1° | 30.1° |
| C3 | N11 | C12 | HN1 | 180.0° | 180.0° |
| C3 | N11 | C12 | O13 | 179.4° | 180.0° |
| C3 | N11 | C12 | N14 | 0.0° | 0.1° |
| N5 | C4 | H4C1 | H4C2 | 121.5° | 121.8° |
| C4 | N5 | C6 | C9 | 179.1° | 168.5° |
| C4 | N5 | C6 | C7 | 170.3° | 170.5° |
| C4 | N5 | C6 | H6C1 | 70.3° | 71.6° |
| C4 | N5 | C6 | H6C2 | 48.7° | 50.8° |
| C4 | N5 | C9 | C8 | 179.9° | 170.9° |
| C4 | N5 | C9 | N10 | 1.9° | 7.7° |
| H4C1 | C4 | N5 | C6 | 67.4° | 166.8° |
| H4C1 | C4 | N5 | C9 | 113.6° | 0.1° |
| H4C2 | C4 | N5 | C6 | 173.4° | 45.4° |
| H4C2 | C4 | N5 | C9 | 5.5° | 121.3° |
| N5 | C6 | C7 | H6C1 | 119.4° | 117.5° |
| N5 | C6 | C7 | H6C2 | 121.6° | 120.2° |
| N5 | C6 | H6C1 | H6C2 | 121.7° | 124.0° |
| N5 | C6 | C7 | C8 | 15.9° | 30.2° |
| N5 | C6 | C7 | H7C1 | 135.5° | 153.2° |
| N5 | C6 | C7 | H7C2 | 105.3° | 87.0° |
| C6 | N5 | C9 | C8 | 1.0° | 3.1° |
| C6 | N5 | C9 | N10 | 179.0° | 175.4° |
| C9 | N5 | C6 | C7 | 10.6° | 21.0° |
| C9 | N5 | C6 | H6C1 | 108.8° | 96.9° |
| C9 | N5 | C6 | H6C2 | 132.2° | 140.7° |
| N5 | C9 | C8 | C7 | 8.9° | 16.2° |
| N5 | C9 | C8 | N10 | 178.0° | 178.7° |
| N5 | C9 | C8 | H8C1 | 127.5° | 101.7° |
| N5 | C9 | C8 | H8C2 | 114.3° | 136.5° |
| N5 | C9 | N10 | H10 | 0.0° | 1.6° |
| C7 | C6 | H6C1 | H6C2 | 121.7° | 123.5° |
| C6 | C7 | C8 | H7C1 | 119.6° | 122.8° |
| C6 | C7 | C8 | H7C2 | 121.2° | 117.3° |
| C6 | C7 | H7C1 | H7C2 | 121.2° | 120.8° |
| C6 | C7 | C8 | C9 | 14.7° | 28.3° |
| C6 | C7 | C8 | H8C1 | 133.3° | 87.6° |
| C6 | C7 | C8 | H8C2 | 108.5° | 148.2° |
| H6C1 | C6 | C7 | C8 | 103.5° | 87.2° |
| H6C1 | C6 | C7 | H7C1 | 16.1° | 35.7° |
| H6C1 | C6 | C7 | H7C2 | 135.3° | 155.5° |
| H6C2 | C6 | C7 | C8 | 137.5° | 150.4° |
| H6C2 | C6 | C7 | H7C1 | 102.9° | 86.6° |
| H6C2 | C6 | C7 | H7C2 | 16.3° | 33.2° |
| C8 | C7 | H7C1 | H7C2 | 121.3° | 120.7° |
| C7 | C8 | C9 | H8C1 | 118.6° | 117.9° |
| C7 | C8 | C9 | H8C2 | 123.2° | 120.4° |
| C7 | C8 | H8C1 | H8C2 | 123.8° | 125.6° |
| C7 | C8 | C9 | N10 | 169.1° | 165.1° |
| H7C1 | C7 | C8 | C9 | 134.2° | 151.1° |
| H7C1 | C7 | C8 | H8C1 | 107.1° | 35.2° |
| H7C1 | C7 | C8 | H8C2 | 11.1° | 89.0° |
| H7C2 | C7 | C8 | C9 | 106.5° | 89.0° |
| H7C2 | C7 | C8 | H8C1 | 12.2° | 155.0° |
| H7C2 | C7 | C8 | H8C2 | 130.3° | 30.8° |
| C9 | C8 | H8C1 | H8C2 | 123.8° | 122.8° |
| C8 | C9 | N10 | H10 | 177.8° | 180.0° |
| H8C1 | C8 | C9 | N10 | 50.4° | 77.0° |
| H8C2 | C8 | C9 | N10 | 67.7° | 44.7° |
| N11 | C12 | O13 | N14 | 179.4° | 179.9° |
| N11 | C12 | N14 | C15 | 1.0° | 0.0° |
| N11 | C12 | N14 | HN2 | 179.1° | 180.0° |
| O13 | C12 | N14 | C15 | 179.6° | 180.0° |
| O13 | C12 | N11 | HN1 | 0.6° | 0.0° |
| O13 | C12 | N14 | HN2 | 0.3° | 0.1° |
| C12 | N14 | C15 | HN2 | 180.0° | 179.9° |
| C12 | N14 | C15 | O16 | 178.3° | 179.9° |
| N14 | C12 | N11 | HN1 | 180.0° | 180.0° |
| O16 | C15 | N14 | HN2 | 1.6° | 0.2° |
