HJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | CA1 | sing | 1.51Å | 1.52Å | |
| CA1 | CB1 | sing | 1.53Å | 1.51Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1A | sing | 1.09Å | 1.10Å | |
| CB1 | C121 | sing | 1.53Å | 1.54Å | |
| CB1 | HB1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB1A | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C6 | N9 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | S1 | sing | 1.84Å | 1.77Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| S1 | C2 | sing | 1.84Å | 1.78Å | |
| N4 | C5 | sing | 1.49Å | 1.45Å | |
| N4 | C3 | sing | 1.47Å | 1.45Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | C3 | sing | 1.51Å | 1.52Å | |
| C12 | O14 | sing | 1.34Å | 1.24Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| O13 | C12 | doub | 1.21Å | 1.25Å | |
| C2 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C121 | C13 | sing | 1.53Å | 1.54Å | |
| C121 | H18 | sing | 1.09Å | 1.10Å | |
| C121 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C151 | sing | 1.51Å | 1.54Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| O5 | C151 | sing | 1.34Å | 1.33Å | |
| C151 | O6 | doub | 1.21Å | 1.27Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| N3 | H24 | sing | 1.01Å | 1.00Å | |
| N3 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | CA1 | 118.9° | 120.0° |
| O11 | C10 | N9 | 123.3° | 120.0° |
| C10 | CA1 | CB1 | 112.1° | 109.5° |
| C10 | CA1 | HA1 | 108.6° | 109.5° |
| C10 | CA1 | HA1A | 108.0° | 109.5° |
| CA1 | C10 | N9 | 117.7° | 120.0° |
| CB1 | CA1 | HA1 | 108.6° | 109.4° |
| CB1 | CA1 | HA1A | 108.0° | 109.5° |
| CA1 | CB1 | C121 | 109.5° | 109.5° |
| CA1 | CB1 | HB1 | 109.5° | 109.4° |
| CA1 | CB1 | HB1A | 109.5° | 109.5° |
| HA1 | CA1 | HA1A | 111.6° | 109.5° |
| C121 | CB1 | HB1 | 109.5° | 109.5° |
| C121 | CB1 | HB1A | 109.5° | 109.4° |
| CB1 | C121 | C13 | 109.5° | 109.4° |
| CB1 | C121 | H18 | 109.5° | 109.5° |
| CB1 | C121 | H19 | 109.5° | 109.5° |
| HB1 | CB1 | HB1A | 109.5° | 109.5° |
| C10 | N9 | HN9 | 118.4° | 120.0° |
| C10 | N9 | C6 | 123.2° | 120.0° |
| HN9 | N9 | C6 | 118.4° | 120.1° |
| N9 | C6 | C5 | 112.4° | 109.4° |
| N9 | C6 | H6 | 106.5° | 109.5° |
| N9 | C6 | C7 | 110.9° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C6 | C5 | S1 | 114.5° | 111.2° |
| C6 | C5 | H5 | 103.0° | 111.0° |
| C6 | C5 | N4 | 112.0° | 111.1° |
| H6 | C6 | C7 | 109.5° | 109.5° |
| C6 | C7 | O8 | 120.5° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| O8 | C7 | H7 | 119.8° | 120.0° |
| S1 | C5 | H5 | 109.7° | 111.1° |
| C5 | S1 | C2 | 96.5° | 94.9° |
| S1 | C5 | N4 | 105.6° | 100.9° |
| H5 | C5 | N4 | 112.2° | 111.2° |
| S1 | C2 | C3 | 106.5° | 103.5° |
| S1 | C2 | C15 | 109.1° | 110.6° |
| S1 | C2 | C16 | 109.6° | 110.6° |
| C5 | N4 | C3 | 115.1° | 111.0° |
| C5 | N4 | HN4 | 107.6° | 111.0° |
| C3 | N4 | HN4 | 107.6° | 111.0° |
| N4 | C3 | C2 | 106.8° | 112.8° |
| N4 | C3 | H3 | 111.7° | 108.8° |
| N4 | C3 | C12 | 114.5° | 108.8° |
| C2 | C3 | H3 | 107.2° | 108.8° |
| C2 | C3 | C12 | 118.3° | 108.8° |
| C3 | C2 | C15 | 114.2° | 110.6° |
| C3 | C2 | C16 | 108.8° | 110.6° |
| H3 | C3 | C12 | 98.0° | 108.7° |
| C3 | C12 | O14 | 118.0° | 120.0° |
| C3 | C12 | O13 | 121.4° | 120.0° |
| C12 | O14 | HO14 | 109.5° | 117.0° |
| O14 | C12 | O13 | 120.5° | 120.0° |
| C15 | C2 | C16 | 108.7° | 110.7° |
| C2 | C15 | H15 | 109.5° | 109.4° |
| C2 | C15 | H15A | 109.5° | 109.5° |
| C2 | C15 | H15B | 109.4° | 109.5° |
| C2 | C16 | H16 | 109.5° | 109.5° |
| C2 | C16 | H16A | 109.5° | 109.5° |
| C2 | C16 | H16B | 109.4° | 109.4° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C13 | C121 | H18 | 109.5° | 109.5° |
| C13 | C121 | H19 | 109.4° | 109.5° |
| C121 | C13 | H20 | 109.5° | 109.5° |
| C121 | C13 | H21 | 109.5° | 109.5° |
| C121 | C13 | C14 | 109.5° | 109.4° |
| H18 | C121 | H19 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | C14 | 109.5° | 109.5° |
| H21 | C13 | C14 | 109.5° | 109.5° |
| C13 | C14 | C151 | 109.5° | 109.5° |
| C13 | C14 | N3 | 109.5° | 109.4° |
| C13 | C14 | H22 | 109.5° | 109.4° |
| C151 | C14 | N3 | 109.5° | 109.5° |
| C151 | C14 | H22 | 109.4° | 109.5° |
| C14 | C151 | O5 | 91.0° | 120.0° |
| C14 | C151 | O6 | 90.9° | 120.0° |
| N3 | C14 | H22 | 109.5° | 109.5° |
| C14 | N3 | H24 | 109.5° | 111.0° |
| C14 | N3 | H25 | 109.4° | 111.0° |
| O5 | C151 | O6 | 141.8° | 120.0° |
| C151 | O5 | H23 | 109.5° | 117.0° |
| H24 | N3 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | CA1 | N9 | 180.0° | 179.7° |
| O11 | C10 | CA1 | CB1 | 122.6° | 0.0° |
| O11 | C10 | CA1 | HA1 | 2.6° | 120.0° |
| O11 | C10 | CA1 | HA1A | 118.5° | 120.0° |
| O11 | C10 | N9 | HN9 | 179.1° | 180.0° |
| O11 | C10 | N9 | C6 | 1.0° | 0.0° |
| C10 | CA1 | CB1 | HA1 | 120.0° | 119.9° |
| C10 | CA1 | CB1 | HA1A | 118.8° | 120.0° |
| C10 | CA1 | HA1 | HA1A | 118.9° | 120.0° |
| C10 | CA1 | CB1 | C121 | 152.0° | 180.0° |
| C10 | CA1 | CB1 | HB1 | 32.0° | 60.1° |
| C10 | CA1 | CB1 | HB1A | 88.0° | 60.0° |
| CA1 | C10 | N9 | HN9 | 1.0° | 0.2° |
| CA1 | C10 | N9 | C6 | 179.0° | 179.7° |
| CB1 | CA1 | HA1 | HA1A | 118.9° | 120.0° |
| CA1 | CB1 | C121 | HB1 | 120.0° | 119.9° |
| CA1 | CB1 | C121 | HB1A | 120.0° | 120.1° |
| CA1 | CB1 | HB1 | HB1A | 120.0° | 120.1° |
| CB1 | CA1 | C10 | N9 | 57.4° | 179.7° |
| CA1 | CB1 | C121 | C13 | 120.8° | 180.0° |
| CA1 | CB1 | C121 | H18 | 0.9° | 60.0° |
| CA1 | CB1 | C121 | H19 | 119.2° | 60.0° |
| HA1 | CA1 | CB1 | C121 | 88.0° | 60.1° |
| HA1 | CA1 | CB1 | HB1 | 152.0° | 180.0° |
| HA1 | CA1 | CB1 | HB1A | 32.0° | 59.9° |
| HA1 | CA1 | C10 | N9 | 177.4° | 59.8° |
| HA1A | CA1 | CB1 | C121 | 33.2° | 60.0° |
| HA1A | CA1 | CB1 | HB1 | 86.8° | 60.0° |
| HA1A | CA1 | CB1 | HB1A | 153.2° | 180.0° |
| HA1A | CA1 | C10 | N9 | 61.4° | 60.3° |
| C121 | CB1 | HB1 | HB1A | 120.0° | 120.0° |
| CB1 | C121 | C13 | H18 | 120.0° | 120.0° |
| CB1 | C121 | C13 | H19 | 120.0° | 120.0° |
| CB1 | C121 | H18 | H19 | 120.0° | 120.0° |
| CB1 | C121 | C13 | H20 | 127.4° | 60.0° |
| CB1 | C121 | C13 | H21 | 7.5° | 60.0° |
| CB1 | C121 | C13 | C14 | 112.5° | 180.0° |
| HB1 | CB1 | C121 | C13 | 119.2° | 60.0° |
| HB1 | CB1 | C121 | H18 | 120.9° | 180.0° |
| HB1 | CB1 | C121 | H19 | 0.8° | 60.0° |
| HB1A | CB1 | C121 | C13 | 0.8° | 60.0° |
| HB1A | CB1 | C121 | H18 | 119.2° | 60.0° |
| HB1A | CB1 | C121 | H19 | 120.8° | 180.0° |
| C10 | N9 | HN9 | C6 | 180.0° | 180.0° |
| C10 | N9 | C6 | C5 | 105.2° | 155.0° |
| C10 | N9 | C6 | H6 | 12.7° | 35.0° |
| C10 | N9 | C6 | C7 | 131.8° | 85.0° |
| HN9 | N9 | C6 | C5 | 74.8° | 25.0° |
| HN9 | N9 | C6 | H6 | 167.3° | 145.0° |
| HN9 | N9 | C6 | C7 | 48.2° | 95.0° |
| N9 | C6 | C5 | H6 | 117.1° | 120.0° |
| N9 | C6 | C5 | C7 | 123.8° | 120.0° |
| N9 | C6 | H6 | C7 | 120.0° | 120.0° |
| N9 | C6 | C7 | O8 | 12.1° | 0.0° |
| N9 | C6 | C7 | H7 | 167.9° | 180.0° |
| N9 | C6 | C5 | S1 | 22.9° | 61.4° |
| N9 | C6 | C5 | H5 | 141.9° | 62.8° |
| N9 | C6 | C5 | N4 | 97.3° | 172.9° |
| C5 | C6 | H6 | C7 | 119.2° | 120.0° |
| C5 | C6 | C7 | O8 | 112.5° | 120.0° |
| C5 | C6 | C7 | H7 | 67.5° | 60.0° |
| C6 | C5 | S1 | H5 | 115.1° | 124.1° |
| C6 | C5 | S1 | N4 | 123.8° | 117.9° |
| C6 | C5 | H5 | N4 | 120.7° | 124.3° |
| C6 | C5 | S1 | C2 | 115.3° | 152.5° |
| C6 | C5 | N4 | C3 | 98.6° | 160.4° |
| C6 | C5 | N4 | HN4 | 21.4° | 36.5° |
| H6 | C6 | C7 | O8 | 129.3° | 120.0° |
| H6 | C6 | C7 | H7 | 50.7° | 60.0° |
| H6 | C6 | C5 | S1 | 94.2° | 178.5° |
| H6 | C6 | C5 | H5 | 24.8° | 57.2° |
| H6 | C6 | C5 | N4 | 145.6° | 67.0° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | S1 | 146.7° | 58.5° |
| C7 | C6 | C5 | H5 | 94.3° | 177.3° |
| C7 | C6 | C5 | N4 | 26.4° | 53.0° |
| S1 | C5 | H5 | N4 | 117.1° | 111.5° |
| S1 | C5 | N4 | C3 | 26.7° | 42.5° |
| S1 | C5 | N4 | HN4 | 146.7° | 81.4° |
| C5 | S1 | C2 | C3 | 9.6° | 18.3° |
| C5 | S1 | C2 | C15 | 114.1° | 100.2° |
| C5 | S1 | C2 | C16 | 127.1° | 136.8° |
| H5 | C5 | S1 | C2 | 129.5° | 83.3° |
| H5 | C5 | N4 | C3 | 146.2° | 75.4° |
| H5 | C5 | N4 | HN4 | 93.8° | 160.7° |
| C2 | S1 | C5 | N4 | 8.4° | 34.6° |
| S1 | C2 | C3 | N4 | 24.9° | 3.9° |
| S1 | C2 | C3 | C15 | 120.5° | 118.5° |
| S1 | C2 | C3 | C16 | 118.0° | 118.5° |
| S1 | C2 | C3 | H3 | 94.9° | 124.7° |
| S1 | C2 | C3 | C12 | 155.7° | 117.0° |
| S1 | C2 | C15 | C16 | 119.4° | 123.0° |
| S1 | C2 | C16 | H16 | 98.3° | 58.5° |
| S1 | C2 | C16 | H16A | 21.7° | 178.5° |
| S1 | C2 | C16 | H16B | 141.7° | 61.4° |
| S1 | C2 | C15 | H15 | 89.6° | 61.5° |
| S1 | C2 | C15 | H15A | 30.4° | 178.6° |
| S1 | C2 | C15 | H15B | 150.4° | 58.5° |
| C5 | N4 | C3 | HN4 | 120.0° | 123.9° |
| C5 | N4 | C3 | C2 | 34.4° | 31.9° |
| C5 | N4 | C3 | H3 | 82.4° | 152.7° |
| C5 | N4 | C3 | C12 | 167.3° | 89.0° |
| N4 | C3 | C2 | H3 | 119.8° | 120.8° |
| N4 | C3 | C2 | C12 | 130.8° | 120.9° |
| N4 | C3 | H3 | C12 | 120.4° | 118.3° |
| N4 | C3 | C12 | O14 | 126.0° | 161.5° |
| N4 | C3 | C12 | O13 | 51.7° | 18.5° |
| N4 | C3 | C2 | C15 | 95.5° | 122.4° |
| N4 | C3 | C2 | C16 | 142.9° | 114.6° |
| HN4 | N4 | C3 | C2 | 154.4° | 92.0° |
| HN4 | N4 | C3 | H3 | 37.6° | 28.8° |
| HN4 | N4 | C3 | C12 | 72.7° | 147.1° |
| C2 | C3 | H3 | C12 | 123.0° | 118.4° |
| C2 | C3 | C12 | O14 | 106.8° | 75.2° |
| C2 | C3 | C12 | O13 | 75.5° | 104.8° |
| C3 | C2 | C15 | C16 | 121.6° | 122.9° |
| C3 | C2 | C16 | H16 | 145.7° | 55.6° |
| C3 | C2 | C16 | H16A | 94.3° | 64.4° |
| C3 | C2 | C16 | H16B | 25.7° | 175.5° |
| C3 | C2 | C15 | H15 | 29.3° | 175.5° |
| C3 | C2 | C15 | H15A | 149.4° | 64.5° |
| C3 | C2 | C15 | H15B | 90.6° | 55.5° |
| H3 | C3 | C12 | O14 | 7.8° | 43.2° |
| H3 | C3 | C12 | O13 | 170.0° | 136.9° |
| H3 | C3 | C2 | C15 | 144.6° | 116.8° |
| H3 | C3 | C2 | C16 | 23.1° | 6.2° |
| C3 | C12 | O14 | O13 | 177.8° | 180.0° |
| C3 | C12 | O14 | HO14 | 177.7° | 180.0° |
| C12 | C3 | C2 | C15 | 35.2° | 1.5° |
| C12 | C3 | C2 | C16 | 86.3° | 124.5° |
| HO14 | O14 | C12 | O13 | 0.0° | 0.1° |
| C15 | C2 | C16 | H16 | 20.9° | 178.5° |
| C15 | C2 | C16 | H16A | 140.8° | 58.5° |
| C15 | C2 | C16 | H16B | 99.1° | 61.6° |
| C2 | C15 | H15 | H15A | 120.0° | 120.0° |
| C2 | C15 | H15 | H15B | 120.0° | 120.0° |
| C2 | C15 | H15A | H15B | 120.0° | 120.0° |
| C2 | C16 | H16 | H16A | 120.0° | 120.1° |
| C2 | C16 | H16 | H16B | 120.0° | 119.9° |
| C2 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C2 | C15 | H15 | 150.9° | 61.5° |
| C16 | C2 | C15 | H15A | 89.0° | 58.5° |
| C16 | C2 | C15 | H15B | 30.9° | 178.5° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| C13 | C121 | H18 | H19 | 120.0° | 120.0° |
| C121 | C13 | H20 | H21 | 120.0° | 120.0° |
| C121 | C13 | H20 | C14 | 120.0° | 120.0° |
| C121 | C13 | H21 | C14 | 120.0° | 120.0° |
| C121 | C13 | C14 | C151 | 171.9° | 175.0° |
| C121 | C13 | C14 | N3 | 68.1° | 65.0° |
| C121 | C13 | C14 | H22 | 52.0° | 55.0° |
| H18 | C121 | C13 | H20 | 112.6° | 180.0° |
| H18 | C121 | C13 | H21 | 127.4° | 60.0° |
| H18 | C121 | C13 | C14 | 7.4° | 60.0° |
| H19 | C121 | C13 | H20 | 7.4° | 60.0° |
| H19 | C121 | C13 | H21 | 112.5° | 180.0° |
| H19 | C121 | C13 | C14 | 127.5° | 60.0° |
| H20 | C13 | H21 | C14 | 120.0° | 120.0° |
| H20 | C13 | C14 | C151 | 51.9° | 55.0° |
| H20 | C13 | C14 | N3 | 171.9° | 175.0° |
| H20 | C13 | C14 | H22 | 68.0° | 65.0° |
| H21 | C13 | C14 | C151 | 68.1° | 65.0° |
| H21 | C13 | C14 | N3 | 51.9° | 55.0° |
| H21 | C13 | C14 | H22 | 172.0° | 175.0° |
| C13 | C14 | C151 | N3 | 120.0° | 120.0° |
| C13 | C14 | C151 | H22 | 120.0° | 120.0° |
| C13 | C14 | N3 | H22 | 120.0° | 120.0° |
| C13 | C14 | C151 | O5 | 70.9° | 80.0° |
| C13 | C14 | C151 | O6 | 70.9° | 100.0° |
| C13 | C14 | N3 | H24 | 123.2° | 176.0° |
| C13 | C14 | N3 | H25 | 3.2° | 60.0° |
| C151 | C14 | N3 | H22 | 120.0° | 120.0° |
| C14 | C151 | O5 | O6 | 92.7° | 180.0° |
| C14 | C151 | O5 | H23 | 92.7° | 180.0° |
| C151 | C14 | N3 | H24 | 3.1° | 64.0° |
| C151 | C14 | N3 | H25 | 116.9° | 60.0° |
| N3 | C14 | C151 | O5 | 169.1° | 160.0° |
| N3 | C14 | C151 | O6 | 49.1° | 20.0° |
| C14 | N3 | H24 | H25 | 120.0° | 124.0° |
| H22 | C14 | C151 | O5 | 49.0° | 40.0° |
| H22 | C14 | C151 | O6 | 169.1° | 140.0° |
| H22 | C14 | N3 | H24 | 116.8° | 56.1° |
| H22 | C14 | N3 | H25 | 123.2° | 179.9° |
| O6 | C151 | O5 | H23 | 0.0° | 0.0° |
