AUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C05 | sing | 1.51Å | 1.67Å | |
| C10 | O01 | doub | 1.21Å | 1.26Å | |
| C10 | O02 | sing | 1.34Å | 1.26Å | |
| C04 | C05 | sing | 1.56Å | 1.41Å | |
| C04 | C09 | sing | 1.56Å | 1.36Å | |
| C05 | C07 | sing | 1.55Å | 1.45Å | |
| C05 | N03 | sing | 1.47Å | 1.46Å | |
| C06 | C07 | sing | 1.56Å | 1.37Å | |
| C06 | C11 | sing | 1.56Å | 1.38Å | |
| C09 | C11 | sing | 1.55Å | 1.46Å | |
| C04 | C08 | sing | 1.57Å | 1.70Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N03 | H13 | sing | 1.01Å | 1.00Å | |
| N03 | H14 | sing | 1.01Å | 1.00Å | |
| O02 | H16 | sing | 0.97Å | 0.95Å | |
| C06 | C08 | sing | 1.57Å | 1.71Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C10 | O01 | 118.9° | 120.0° |
| C05 | C10 | O02 | 121.7° | 120.0° |
| C10 | C05 | C04 | 111.4° | 110.4° |
| C10 | C05 | C07 | 109.3° | 110.4° |
| C10 | C05 | N03 | 108.6° | 110.3° |
| O01 | C10 | O02 | 119.4° | 120.0° |
| C10 | O02 | H16 | 109.5° | 117.1° |
| C05 | C04 | C09 | 117.8° | 104.5° |
| C04 | C05 | C07 | 110.1° | 104.6° |
| C04 | C05 | N03 | 108.6° | 110.4° |
| C05 | C04 | C08 | 91.6° | 100.7° |
| C05 | C04 | H1 | 117.1° | 115.9° |
| C04 | C09 | C11 | 109.5° | 104.6° |
| C09 | C04 | C08 | 92.6° | 100.7° |
| C09 | C04 | H1 | 118.1° | 115.9° |
| C04 | C09 | H9 | 109.5° | 110.4° |
| C04 | C09 | H10 | 109.4° | 110.4° |
| C07 | C05 | N03 | 108.8° | 110.5° |
| C05 | C07 | C06 | 109.4° | 104.6° |
| C05 | C07 | H4 | 109.5° | 110.4° |
| C05 | C07 | H5 | 109.5° | 110.4° |
| C05 | N03 | H13 | 109.5° | 111.0° |
| C05 | N03 | H14 | 109.5° | 111.0° |
| C07 | C06 | C11 | 115.2° | 104.5° |
| C07 | C06 | H2 | 118.2° | 116.0° |
| C06 | C07 | H4 | 109.5° | 110.5° |
| C06 | C07 | H5 | 109.5° | 110.4° |
| C07 | C06 | C08 | 94.4° | 100.7° |
| C06 | C11 | C09 | 110.1° | 104.6° |
| C11 | C06 | H2 | 117.9° | 115.9° |
| C06 | C11 | H11 | 109.3° | 110.4° |
| C06 | C11 | H12 | 109.3° | 110.4° |
| C11 | C06 | C08 | 92.6° | 100.7° |
| C11 | C09 | H9 | 109.4° | 110.4° |
| C11 | C09 | H10 | 109.5° | 110.4° |
| C09 | C11 | H11 | 109.3° | 110.4° |
| C09 | C11 | H12 | 109.3° | 110.4° |
| C08 | C04 | H1 | 112.2° | 116.9° |
| C04 | C08 | H6 | 114.3° | 112.0° |
| C04 | C08 | H7 | 114.3° | 112.0° |
| C04 | C08 | C06 | 89.2° | 96.1° |
| H2 | C06 | C08 | 112.3° | 116.8° |
| H4 | C07 | H5 | 109.5° | 110.4° |
| H6 | C08 | H7 | 109.5° | 111.8° |
| H6 | C08 | C06 | 114.3° | 112.0° |
| H7 | C08 | C06 | 114.3° | 112.0° |
| H9 | C09 | H10 | 109.5° | 110.4° |
| H11 | C11 | H12 | 109.5° | 110.5° |
| H13 | N03 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C10 | O01 | O02 | 179.9° | 179.7° |
| C10 | C05 | C04 | C07 | 121.4° | 118.8° |
| C10 | C05 | C04 | N03 | 119.6° | 122.3° |
| C10 | C05 | C04 | C09 | 70.2° | 48.5° |
| C10 | C05 | C07 | N03 | 118.4° | 122.3° |
| C10 | C05 | C07 | C06 | 126.2° | 118.8° |
| C10 | C05 | C04 | C08 | 164.0° | 152.6° |
| C10 | C05 | C04 | H1 | 80.0° | 80.3° |
| C10 | C05 | C07 | H4 | 6.2° | 0.0° |
| C10 | C05 | C07 | H5 | 113.8° | 122.4° |
| C10 | C05 | N03 | H13 | 180.0° | 59.3° |
| C10 | C05 | N03 | H14 | 60.0° | 64.7° |
| C05 | C10 | O02 | H16 | 179.9° | 180.0° |
| O01 | C10 | C05 | C04 | 165.3° | 96.7° |
| O01 | C10 | C05 | C07 | 72.7° | 18.6° |
| O01 | C10 | C05 | N03 | 45.8° | 141.0° |
| O01 | C10 | O02 | H16 | 0.0° | 0.3° |
| O02 | C10 | C05 | C04 | 14.6° | 83.0° |
| O02 | C10 | C05 | C07 | 107.4° | 161.8° |
| O02 | C10 | C05 | N03 | 134.1° | 39.4° |
| C05 | C04 | C09 | C08 | 93.2° | 104.1° |
| C05 | C04 | C09 | H1 | 150.0° | 128.9° |
| C04 | C05 | C07 | N03 | 118.9° | 118.9° |
| C04 | C05 | C07 | C06 | 3.5° | 0.0° |
| C05 | C04 | C09 | C11 | 50.7° | 70.3° |
| C05 | C04 | C08 | H1 | 120.2° | 126.5° |
| C04 | C05 | C07 | H4 | 116.5° | 118.9° |
| C04 | C05 | C07 | H5 | 123.5° | 118.8° |
| C05 | C04 | C08 | H6 | 58.1° | 63.2° |
| C05 | C04 | C08 | H7 | 174.7° | 170.3° |
| C05 | C04 | C09 | H9 | 170.7° | 170.9° |
| C05 | C04 | C09 | H10 | 69.4° | 48.5° |
| C04 | C05 | N03 | H13 | 58.7° | 178.3° |
| C04 | C05 | N03 | H14 | 178.7° | 57.7° |
| C05 | C04 | C08 | C06 | 58.3° | 53.5° |
| C09 | C04 | C05 | C07 | 51.2° | 70.3° |
| C09 | C04 | C05 | N03 | 170.2° | 170.8° |
| C04 | C09 | C11 | C06 | 3.1° | 0.0° |
| C04 | C09 | C11 | H9 | 120.0° | 118.8° |
| C04 | C09 | C11 | H10 | 120.0° | 118.8° |
| C09 | C04 | C08 | H1 | 121.8° | 126.4° |
| C09 | C04 | C08 | H6 | 176.1° | 170.3° |
| C09 | C04 | C08 | H7 | 56.7° | 63.1° |
| C04 | C09 | H9 | H10 | 119.9° | 122.4° |
| C04 | C09 | C11 | H11 | 117.0° | 118.8° |
| C04 | C09 | C11 | H12 | 123.2° | 118.8° |
| C09 | C04 | C08 | C06 | 59.7° | 53.6° |
| C05 | C07 | C06 | H4 | 120.0° | 118.8° |
| C05 | C07 | C06 | H5 | 120.0° | 118.8° |
| C05 | C07 | C06 | C11 | 57.4° | 70.3° |
| C07 | C05 | C04 | C08 | 42.6° | 33.8° |
| C07 | C05 | C04 | H1 | 158.6° | 160.9° |
| C05 | C07 | C06 | H2 | 155.6° | 160.8° |
| C05 | C07 | H4 | H5 | 120.1° | 122.3° |
| C07 | C05 | N03 | H13 | 61.2° | 63.1° |
| C07 | C05 | N03 | H14 | 58.8° | 172.9° |
| C05 | C07 | C06 | C08 | 37.5° | 33.8° |
| N03 | C05 | C07 | C06 | 115.4° | 118.9° |
| N03 | C05 | C04 | C08 | 76.5° | 85.1° |
| N03 | C05 | C04 | H1 | 39.5° | 42.0° |
| N03 | C05 | C07 | H4 | 124.7° | 122.3° |
| N03 | C05 | C07 | H5 | 4.6° | 0.1° |
| C05 | N03 | H13 | H14 | 120.0° | 124.0° |
| C07 | C06 | C11 | H2 | 147.0° | 128.9° |
| C07 | C06 | C11 | C08 | 96.0° | 104.1° |
| C07 | C06 | C11 | C09 | 58.1° | 70.3° |
| C07 | C06 | C08 | C04 | 58.0° | 53.5° |
| C07 | C06 | H2 | C08 | 108.2° | 118.5° |
| C06 | C07 | H4 | H5 | 120.0° | 122.4° |
| C07 | C06 | C08 | H6 | 58.4° | 63.2° |
| C07 | C06 | C08 | H7 | 174.5° | 170.3° |
| C07 | C06 | C11 | H11 | 62.0° | 48.5° |
| C07 | C06 | C11 | H12 | 178.2° | 170.9° |
| C06 | C11 | C09 | H11 | 120.1° | 118.8° |
| C06 | C11 | C09 | H12 | 120.1° | 118.8° |
| C11 | C06 | C08 | C04 | 57.5° | 53.6° |
| C11 | C06 | H2 | C08 | 105.8° | 118.4° |
| C11 | C06 | C07 | H4 | 62.5° | 48.5° |
| C11 | C06 | C07 | H5 | 177.4° | 171.0° |
| C11 | C06 | C08 | H6 | 173.9° | 170.3° |
| C11 | C06 | C08 | H7 | 58.9° | 63.2° |
| C06 | C11 | C09 | H9 | 116.9° | 118.8° |
| C06 | C11 | C09 | H10 | 123.1° | 118.8° |
| C06 | C11 | H11 | H12 | 119.8° | 122.4° |
| C11 | C09 | C04 | C08 | 42.5° | 33.8° |
| C11 | C09 | C04 | H1 | 159.4° | 160.8° |
| C09 | C11 | C06 | H2 | 154.9° | 160.8° |
| C11 | C09 | H9 | H10 | 120.0° | 122.4° |
| C09 | C11 | H11 | H12 | 119.7° | 122.4° |
| C09 | C11 | C06 | C08 | 38.0° | 33.8° |
| C04 | C08 | C06 | H2 | 179.1° | 180.0° |
| C04 | C08 | H6 | H7 | 129.7° | 126.7° |
| C04 | C08 | H6 | C06 | 100.7° | 106.6° |
| C04 | C08 | H7 | C06 | 100.7° | 106.6° |
| C08 | C04 | C09 | H9 | 77.5° | 85.0° |
| C08 | C04 | C09 | H10 | 162.6° | 152.6° |
| H1 | C04 | C08 | H6 | 62.1° | 63.3° |
| H1 | C04 | C08 | H7 | 65.1° | 63.3° |
| H1 | C04 | C09 | H9 | 39.4° | 42.0° |
| H1 | C04 | C09 | H10 | 80.6° | 80.3° |
| H1 | C04 | C08 | C06 | 178.5° | 180.0° |
| H2 | C06 | C07 | H4 | 84.4° | 80.3° |
| H2 | C06 | C07 | H5 | 35.7° | 42.1° |
| H2 | C06 | C08 | H6 | 64.5° | 63.3° |
| H2 | C06 | C08 | H7 | 62.7° | 63.2° |
| H2 | C06 | C11 | H11 | 85.0° | 80.4° |
| H2 | C06 | C11 | H12 | 34.8° | 42.0° |
| H4 | C07 | C06 | C08 | 157.5° | 152.6° |
| H5 | C07 | C06 | C08 | 82.5° | 85.0° |
| H6 | C08 | H7 | C06 | 129.6° | 126.7° |
| H9 | C09 | C11 | H11 | 123.0° | 122.4° |
| H9 | C09 | C11 | H12 | 3.2° | 0.0° |
| H10 | C09 | C11 | H11 | 3.0° | 0.0° |
| H10 | C09 | C11 | H12 | 116.8° | 122.4° |
| H11 | C11 | C06 | C08 | 158.0° | 152.6° |
| H12 | C11 | C06 | C08 | 82.1° | 85.0° |
