HD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C14 | sing | 1.43Å | 1.48Å | |
| C02 | C01 | doub | 1.34Å | 1.40Å | Aromatic |
| C02 | N03 | sing | 1.37Å | 1.33Å | Aromatic |
| O20 | C13 | sing | 1.43Å | 1.46Å | |
| C01 | C05 | sing | 1.46Å | 1.37Å | Aromatic |
| C12 | N03 | sing | 1.46Å | 1.42Å | |
| C12 | C13 | sing | 1.55Å | 1.67Å | |
| C12 | O16 | sing | 1.44Å | 1.30Å | |
| C14 | C13 | sing | 1.55Å | 1.28Å | |
| C14 | C15 | sing | 1.54Å | 1.59Å | |
| N03 | C04 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | O16 | sing | 1.44Å | 1.56Å | |
| C15 | C17 | sing | 1.53Å | 1.37Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.53Å | |
| C04 | N10 | sing | 1.34Å | 1.51Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| O07 | C06 | doub | 1.22Å | 1.18Å | |
| C06 | N08 | sing | 1.35Å | 1.44Å | |
| N10 | C09 | doub | 1.31Å | 1.46Å | |
| N08 | C09 | sing | 1.36Å | 1.46Å | |
| C09 | N11 | sing | 1.37Å | 1.44Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| O18 | H12 | sing | 0.97Å | 0.95Å | |
| O19 | H13 | sing | 0.97Å | 0.95Å | |
| O20 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C14 | C13 | 110.6° | 110.5° |
| O19 | C14 | C15 | 108.4° | 110.5° |
| O19 | C14 | H5 | 110.5° | 110.6° |
| C14 | O19 | H13 | 109.5° | 114.0° |
| C01 | C02 | N03 | 107.6° | 109.6° |
| C02 | C01 | C05 | 107.5° | 106.7° |
| C02 | C01 | H1 | 126.2° | 126.6° |
| C01 | C02 | H2 | 126.2° | 125.1° |
| C02 | N03 | C12 | 123.0° | 125.0° |
| C02 | N03 | C04 | 110.1° | 110.1° |
| N03 | C02 | H2 | 126.2° | 125.2° |
| O20 | C13 | C12 | 111.0° | 110.9° |
| O20 | C13 | C14 | 112.1° | 110.9° |
| O20 | C13 | H4 | 110.2° | 110.8° |
| C13 | O20 | H14 | 109.5° | 114.0° |
| C01 | C05 | C04 | 107.8° | 106.3° |
| C01 | C05 | C06 | 131.3° | 134.6° |
| C05 | C01 | H1 | 126.2° | 126.7° |
| N03 | C12 | C13 | 111.4° | 110.6° |
| N03 | C12 | O16 | 112.5° | 110.6° |
| C12 | N03 | C04 | 126.9° | 124.9° |
| N03 | C12 | H3 | 110.1° | 110.6° |
| C13 | C12 | O16 | 103.3° | 103.5° |
| C12 | C13 | C14 | 102.5° | 102.1° |
| C13 | C12 | H3 | 107.0° | 110.6° |
| C12 | C13 | H4 | 107.6° | 110.9° |
| C12 | O16 | C15 | 102.4° | 107.0° |
| O16 | C12 | H3 | 112.2° | 110.8° |
| C13 | C14 | C15 | 104.2° | 104.2° |
| C14 | C13 | H4 | 113.2° | 110.9° |
| C13 | C14 | H5 | 113.9° | 110.4° |
| C14 | C15 | O16 | 104.9° | 107.3° |
| C14 | C15 | C17 | 110.9° | 109.9° |
| C15 | C14 | H5 | 109.0° | 110.5° |
| C14 | C15 | H6 | 108.6° | 109.9° |
| N03 | C04 | C05 | 107.0° | 107.3° |
| N03 | C04 | N10 | 133.3° | 133.6° |
| O16 | C15 | C17 | 111.4° | 109.9° |
| O16 | C15 | H6 | 109.0° | 109.9° |
| C15 | C17 | O18 | 109.2° | 109.5° |
| C17 | C15 | H6 | 111.8° | 110.0° |
| C15 | C17 | H7 | 109.5° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C04 | C05 | C06 | 120.9° | 119.1° |
| C05 | C04 | N10 | 119.7° | 119.1° |
| C05 | C06 | O07 | 120.0° | 120.9° |
| C05 | C06 | N08 | 119.3° | 118.2° |
| C04 | N10 | C09 | 119.6° | 121.2° |
| O18 | C17 | H7 | 109.5° | 109.5° |
| O18 | C17 | H8 | 109.6° | 109.4° |
| C17 | O18 | H12 | 109.5° | 114.1° |
| O07 | C06 | N08 | 120.6° | 120.9° |
| C06 | N08 | C09 | 119.9° | 120.2° |
| C06 | N08 | H9 | 120.1° | 119.9° |
| N10 | C09 | N08 | 120.5° | 122.1° |
| N10 | C09 | N11 | 119.5° | 118.9° |
| N08 | C09 | N11 | 120.0° | 118.9° |
| C09 | N08 | H9 | 120.0° | 119.9° |
| C09 | N11 | H10 | 120.0° | 120.0° |
| C09 | N11 | H11 | 120.0° | 120.0° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H10 | N11 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C14 | C13 | O20 | 36.3° | 20.4° |
| O19 | C14 | C13 | C12 | 82.8° | 97.8° |
| O19 | C14 | C13 | C15 | 116.3° | 118.7° |
| O19 | C14 | C13 | H5 | 125.1° | 122.6° |
| O19 | C14 | C15 | H5 | 120.3° | 122.7° |
| O19 | C14 | C15 | O16 | 104.9° | 120.7° |
| O19 | C14 | C15 | C17 | 134.7° | 119.9° |
| O19 | C14 | C13 | H4 | 161.6° | 144.0° |
| O19 | C14 | C15 | H6 | 11.5° | 1.2° |
| C01 | C02 | N03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C05 | H1 | 180.0° | 179.8° |
| C01 | C02 | N03 | C12 | 179.5° | 180.0° |
| C01 | C02 | N03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C05 | C04 | 0.2° | 0.0° |
| C02 | C01 | C05 | C06 | 179.6° | 179.8° |
| N03 | C02 | C01 | C05 | 0.2° | 0.1° |
| C02 | N03 | C12 | C04 | 179.7° | 179.9° |
| C02 | N03 | C12 | C13 | 90.8° | 94.9° |
| C02 | N03 | C12 | O16 | 153.7° | 19.1° |
| C02 | N03 | C04 | C05 | 0.1° | 0.1° |
| C02 | N03 | C04 | N10 | 179.7° | 179.8° |
| N03 | C02 | C01 | H1 | 179.8° | 179.9° |
| C02 | N03 | C12 | H3 | 27.8° | 142.2° |
| O20 | C13 | C12 | N03 | 68.0° | 86.3° |
| O20 | C13 | C12 | C14 | 119.8° | 118.2° |
| O20 | C13 | C12 | H4 | 120.6° | 123.6° |
| O20 | C13 | C12 | O16 | 171.0° | 155.2° |
| O20 | C13 | C14 | H4 | 125.3° | 123.6° |
| O20 | C13 | C14 | C15 | 152.5° | 139.1° |
| O20 | C13 | C12 | H3 | 52.4° | 36.6° |
| O20 | C13 | C14 | H5 | 88.8° | 102.2° |
| C01 | C05 | C04 | N03 | 0.0° | 0.0° |
| C01 | C05 | C04 | C06 | 179.8° | 179.8° |
| C01 | C05 | C04 | N10 | 179.7° | 179.8° |
| C01 | C05 | C06 | O07 | 0.4° | 0.3° |
| C01 | C05 | C06 | N08 | 179.5° | 179.7° |
| C05 | C01 | C02 | H2 | 179.8° | 180.0° |
| N03 | C12 | C13 | O16 | 121.0° | 118.5° |
| N03 | C12 | C13 | H3 | 120.4° | 122.9° |
| N03 | C12 | O16 | H3 | 124.8° | 123.0° |
| N03 | C12 | C13 | C14 | 172.2° | 155.5° |
| N03 | C12 | O16 | C15 | 159.1° | 158.6° |
| C12 | N03 | C04 | C05 | 179.6° | 180.0° |
| C12 | N03 | C04 | N10 | 0.0° | 0.3° |
| C12 | N03 | C02 | H2 | 0.5° | 0.1° |
| N03 | C12 | C13 | H4 | 52.6° | 37.3° |
| C13 | C12 | O16 | H3 | 114.9° | 118.5° |
| C12 | C13 | C14 | H4 | 115.6° | 118.2° |
| C12 | C13 | C14 | C15 | 33.5° | 20.9° |
| C13 | C12 | N03 | C04 | 89.5° | 85.0° |
| C13 | C12 | O16 | C15 | 38.8° | 40.1° |
| C12 | C13 | C14 | H5 | 152.1° | 139.6° |
| C12 | C13 | O20 | H14 | 180.0° | 180.0° |
| O16 | C12 | C13 | C14 | 51.1° | 37.0° |
| C12 | O16 | C15 | C14 | 20.7° | 26.6° |
| O16 | C12 | N03 | C04 | 26.0° | 161.0° |
| C12 | O16 | C15 | C17 | 140.7° | 146.0° |
| O16 | C12 | C13 | H4 | 68.5° | 81.1° |
| C12 | O16 | C15 | H6 | 95.5° | 92.9° |
| C13 | C14 | C15 | H5 | 121.9° | 118.6° |
| C13 | C14 | C15 | O16 | 12.9° | 2.0° |
| C13 | C14 | C15 | C17 | 107.5° | 121.5° |
| C14 | C13 | C12 | H3 | 67.4° | 81.6° |
| C13 | C14 | C15 | H6 | 129.3° | 117.4° |
| C13 | C14 | O19 | H13 | 180.0° | 179.9° |
| C14 | C13 | O20 | H14 | 66.0° | 67.3° |
| C14 | C15 | O16 | C17 | 120.1° | 119.4° |
| C14 | C15 | O16 | H6 | 116.2° | 119.5° |
| C14 | C15 | C17 | H6 | 121.4° | 121.1° |
| C14 | C15 | C17 | O18 | 95.8° | 175.0° |
| C15 | C14 | C13 | H4 | 82.1° | 97.3° |
| C14 | C15 | C17 | H7 | 144.2° | 55.0° |
| C14 | C15 | C17 | H8 | 24.1° | 65.0° |
| C15 | C14 | O19 | H13 | 66.4° | 65.3° |
| N03 | C04 | C05 | N10 | 179.7° | 179.8° |
| N03 | C04 | C05 | C06 | 179.7° | 179.8° |
| N03 | C04 | N10 | C09 | 179.5° | 179.6° |
| C04 | N03 | C02 | H2 | 179.8° | 180.0° |
| C04 | N03 | C12 | H3 | 151.9° | 37.9° |
| O16 | C15 | C17 | H6 | 122.1° | 121.1° |
| O16 | C15 | C17 | O18 | 20.6° | 67.2° |
| C15 | O16 | C12 | H3 | 76.1° | 78.4° |
| O16 | C15 | C14 | H5 | 134.8° | 116.6° |
| O16 | C15 | C17 | H7 | 99.4° | 172.8° |
| O16 | C15 | C17 | H8 | 140.6° | 52.8° |
| C15 | C17 | O18 | H7 | 120.0° | 120.0° |
| C15 | C17 | O18 | H8 | 120.0° | 120.0° |
| C17 | C15 | C14 | H5 | 14.5° | 2.8° |
| C15 | C17 | H7 | H8 | 120.1° | 120.0° |
| C15 | C17 | O18 | H12 | 180.0° | 180.0° |
| C04 | C05 | C06 | O07 | 179.9° | 180.0° |
| C04 | C05 | C06 | N08 | 0.7° | 0.0° |
| C05 | C04 | N10 | C09 | 0.1° | 0.1° |
| C04 | C05 | C01 | H1 | 179.8° | 179.9° |
| C06 | C05 | C04 | N10 | 0.5° | 0.0° |
| C05 | C06 | O07 | N08 | 179.2° | 179.9° |
| C05 | C06 | N08 | C09 | 0.2° | 0.0° |
| C06 | C05 | C01 | H1 | 0.4° | 0.4° |
| C05 | C06 | N08 | H9 | 179.8° | 179.9° |
| C04 | N10 | C09 | N08 | 0.7° | 0.2° |
| C04 | N10 | C09 | N11 | 179.6° | 180.0° |
| O18 | C17 | C15 | H6 | 142.7° | 53.9° |
| O18 | C17 | H7 | H8 | 120.1° | 119.9° |
| O07 | C06 | N08 | C09 | 179.3° | 179.9° |
| O07 | C06 | N08 | H9 | 0.7° | 0.0° |
| C06 | N08 | C09 | N10 | 0.5° | 0.1° |
| C06 | N08 | C09 | H9 | 180.0° | 179.9° |
| C06 | N08 | C09 | N11 | 179.4° | 180.0° |
| N10 | C09 | N08 | N11 | 179.0° | 179.9° |
| N10 | C09 | N08 | H9 | 179.5° | 180.0° |
| N10 | C09 | N11 | H10 | 0.0° | 179.9° |
| N10 | C09 | N11 | H11 | 180.0° | 0.1° |
| N08 | C09 | N11 | H10 | 179.0° | 0.1° |
| N08 | C09 | N11 | H11 | 1.0° | 180.0° |
| N11 | C09 | N08 | H9 | 0.6° | 0.1° |
| C09 | N11 | H10 | H11 | 180.0° | 179.9° |
| H1 | C01 | C02 | H2 | 0.2° | 0.2° |
| H3 | C12 | C13 | H4 | 173.0° | 160.2° |
| H4 | C13 | C14 | H5 | 36.5° | 21.4° |
| H4 | C13 | O20 | H14 | 61.0° | 56.4° |
| H5 | C14 | C15 | H6 | 108.8° | 123.9° |
| H5 | C14 | O19 | H13 | 53.0° | 57.4° |
| H6 | C15 | C17 | H7 | 22.8° | 66.1° |
| H6 | C15 | C17 | H8 | 97.3° | 173.9° |
| H7 | C17 | O18 | H12 | 60.0° | 59.9° |
| H8 | C17 | O18 | H12 | 60.1° | 60.0° |
