J4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | doub | 1.21Å | 1.26Å | |
| O10 | C09 | sing | 1.34Å | 1.28Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.57Å | |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| N12 | C06 | sing | 1.47Å | 1.43Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | O13 | doub | 1.21Å | 1.19Å | |
| C05 | N04 | sing | 1.35Å | 1.47Å | |
| O18 | P17 | doub | 1.48Å | 1.52Å | |
| O19 | P17 | sing | 1.61Å | 1.51Å | |
| N04 | C03 | sing | 1.46Å | 1.40Å | |
| P17 | O20 | sing | 1.61Å | 1.52Å | |
| P17 | O16 | sing | 1.61Å | 1.70Å | |
| C15 | O16 | sing | 1.43Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C03 | C14 | sing | 1.54Å | 1.57Å | |
| C03 | C02 | sing | 1.55Å | 1.49Å | |
| C14 | O21 | sing | 1.44Å | 1.29Å | |
| O01 | C02 | sing | 1.43Å | 1.49Å | |
| C02 | C22 | sing | 1.55Å | 1.35Å | |
| O21 | C22 | sing | 1.44Å | 1.58Å | |
| C22 | N23 | sing | 1.47Å | 1.44Å | |
| C32 | N23 | sing | 1.36Å | 1.32Å | Aromatic |
| C32 | N31 | doub | 1.30Å | 1.33Å | Aromatic |
| N23 | C24 | sing | 1.37Å | 1.36Å | Aromatic |
| N31 | C30 | sing | 1.35Å | 1.34Å | Aromatic |
| C24 | C30 | doub | 1.41Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.33Å | 1.37Å | Aromatic |
| C30 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
| C28 | N27 | doub | 1.33Å | 1.33Å | Aromatic |
| C28 | N29 | sing | 1.38Å | 1.39Å | |
| C26 | N27 | sing | 1.32Å | 1.33Å | Aromatic |
| N12 | H1 | sing | 1.01Å | 1.00Å | |
| N12 | H2 | sing | 1.01Å | 1.00Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| O10 | H17 | sing | 0.97Å | 0.95Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| N29 | H21 | sing | 0.97Å | 1.00Å | |
| N29 | H22 | sing | 0.97Å | 1.00Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | O10 | 119.7° | 120.0° |
| O11 | C09 | C08 | 118.5° | 120.0° |
| O10 | C09 | C08 | 121.8° | 120.0° |
| C09 | O10 | H17 | 109.5° | 117.0° |
| C09 | C08 | C07 | 118.7° | 109.4° |
| C09 | C08 | H15 | 107.1° | 109.4° |
| C09 | C08 | H16 | 107.1° | 109.4° |
| C08 | C07 | C06 | 116.7° | 109.4° |
| C08 | C07 | H13 | 107.6° | 109.4° |
| C08 | C07 | H14 | 107.6° | 109.5° |
| C07 | C08 | H15 | 107.1° | 109.5° |
| C07 | C08 | H16 | 107.1° | 109.5° |
| C07 | C06 | N12 | 113.4° | 109.5° |
| C07 | C06 | C05 | 109.1° | 109.5° |
| C07 | C06 | H12 | 107.4° | 109.5° |
| C06 | C07 | H13 | 107.6° | 109.5° |
| C06 | C07 | H14 | 107.6° | 109.5° |
| N12 | C06 | C05 | 109.8° | 109.5° |
| C06 | N12 | H1 | 109.5° | 111.0° |
| C06 | N12 | H2 | 109.5° | 111.0° |
| N12 | C06 | H12 | 109.1° | 109.5° |
| C06 | C05 | O13 | 120.7° | 120.0° |
| C06 | C05 | N04 | 118.5° | 120.0° |
| C05 | C06 | H12 | 107.8° | 109.5° |
| O13 | C05 | N04 | 120.7° | 120.0° |
| C05 | N04 | C03 | 121.3° | 120.0° |
| C05 | N04 | H11 | 119.4° | 120.0° |
| O18 | P17 | O19 | 105.8° | 109.4° |
| O18 | P17 | O20 | 111.6° | 109.5° |
| O18 | P17 | O16 | 110.4° | 109.5° |
| O19 | P17 | O20 | 116.9° | 109.5° |
| O19 | P17 | O16 | 108.6° | 109.5° |
| P17 | O19 | H19 | 109.5° | 114.1° |
| N04 | C03 | C14 | 103.0° | 110.5° |
| N04 | C03 | C02 | 117.3° | 110.6° |
| N04 | C03 | H10 | 113.1° | 110.5° |
| C03 | N04 | H11 | 119.3° | 120.0° |
| O20 | P17 | O16 | 103.5° | 109.5° |
| P17 | O20 | H20 | 109.5° | 114.0° |
| P17 | O16 | C15 | 115.8° | 123.0° |
| O16 | C15 | C14 | 109.3° | 109.4° |
| O16 | C15 | H4 | 109.5° | 109.4° |
| O16 | C15 | H5 | 109.5° | 109.5° |
| C15 | C14 | C03 | 107.5° | 109.9° |
| C15 | C14 | O21 | 113.8° | 109.9° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C15 | C14 | H18 | 108.4° | 109.9° |
| C14 | C03 | C02 | 100.1° | 104.1° |
| C03 | C14 | O21 | 106.4° | 107.4° |
| C14 | C03 | H10 | 110.4° | 110.5° |
| C03 | C14 | H18 | 108.1° | 109.8° |
| C03 | C02 | O01 | 110.8° | 110.9° |
| C03 | C02 | C22 | 102.0° | 102.1° |
| C03 | C02 | H9 | 111.1° | 111.0° |
| C02 | C03 | H10 | 111.6° | 110.4° |
| C14 | O21 | C22 | 106.5° | 106.9° |
| O21 | C14 | H18 | 112.3° | 109.9° |
| O01 | C02 | C22 | 108.3° | 110.9° |
| C02 | O01 | H8 | 109.5° | 114.0° |
| O01 | C02 | H9 | 111.0° | 110.8° |
| C02 | C22 | O21 | 106.0° | 103.6° |
| C02 | C22 | N23 | 119.5° | 110.6° |
| C02 | C22 | H6 | 110.1° | 110.6° |
| C22 | C02 | H9 | 113.3° | 110.9° |
| O21 | C22 | N23 | 104.5° | 110.6° |
| O21 | C22 | H6 | 107.1° | 110.7° |
| C22 | N23 | C32 | 132.2° | 126.3° |
| C22 | N23 | C24 | 120.5° | 126.2° |
| N23 | C22 | H6 | 108.8° | 110.6° |
| N23 | C32 | N31 | 111.6° | 110.0° |
| C32 | N23 | C24 | 107.0° | 107.5° |
| N23 | C32 | H23 | 124.2° | 125.0° |
| C32 | N31 | C30 | 107.3° | 109.4° |
| N31 | C32 | H23 | 124.2° | 125.0° |
| N23 | C24 | C30 | 106.8° | 106.0° |
| N23 | C24 | N25 | 129.4° | 135.0° |
| N31 | C30 | C24 | 107.1° | 107.1° |
| N31 | C30 | C28 | 137.4° | 134.7° |
| C30 | C24 | N25 | 123.7° | 119.1° |
| C24 | C30 | C28 | 115.4° | 118.1° |
| C24 | N25 | C26 | 117.3° | 120.7° |
| C30 | C28 | N27 | 118.1° | 118.5° |
| C30 | C28 | N29 | 123.0° | 120.8° |
| N25 | C26 | N27 | 121.0° | 122.5° |
| N25 | C26 | H7 | 119.5° | 118.8° |
| N27 | C28 | N29 | 119.0° | 120.7° |
| C28 | N27 | C26 | 124.5° | 121.2° |
| C28 | N29 | H21 | 109.5° | 120.0° |
| C28 | N29 | H22 | 109.5° | 120.0° |
| N27 | C26 | H7 | 119.5° | 118.7° |
| H1 | N12 | H2 | 109.5° | 111.0° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.4° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H21 | N29 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | O10 | C08 | 179.0° | 180.0° |
| O11 | C09 | C08 | C07 | 89.3° | 0.0° |
| O11 | C09 | C08 | H15 | 32.1° | 120.0° |
| O11 | C09 | C08 | H16 | 149.4° | 120.0° |
| O11 | C09 | O10 | H17 | 0.0° | 0.0° |
| O10 | C09 | C08 | C07 | 91.7° | 180.0° |
| O10 | C09 | C08 | H15 | 147.0° | 60.0° |
| O10 | C09 | C08 | H16 | 29.6° | 60.0° |
| C09 | C08 | C07 | H15 | 121.3° | 119.9° |
| C09 | C08 | C07 | H16 | 121.3° | 120.0° |
| C09 | C08 | C07 | C06 | 44.5° | 180.0° |
| C09 | C08 | C07 | H13 | 76.6° | 60.0° |
| C09 | C08 | C07 | H14 | 165.5° | 59.9° |
| C09 | C08 | H15 | H16 | 115.8° | 120.0° |
| C08 | C09 | O10 | H17 | 179.0° | 180.0° |
| C08 | C07 | C06 | H13 | 121.0° | 120.0° |
| C08 | C07 | C06 | H14 | 121.0° | 120.1° |
| C08 | C07 | C06 | N12 | 20.7° | 65.0° |
| C08 | C07 | C06 | C05 | 143.4° | 175.0° |
| C08 | C07 | C06 | H12 | 100.0° | 55.0° |
| C08 | C07 | H13 | H14 | 116.7° | 120.0° |
| C07 | C08 | H15 | H16 | 115.8° | 120.1° |
| C07 | C06 | N12 | C05 | 122.3° | 120.0° |
| C07 | C06 | N12 | H12 | 119.7° | 120.0° |
| C07 | C06 | C05 | H12 | 116.4° | 120.0° |
| C07 | C06 | C05 | O13 | 97.5° | 100.0° |
| C07 | C06 | C05 | N04 | 79.0° | 80.0° |
| C07 | C06 | N12 | H1 | 180.0° | 176.1° |
| C07 | C06 | N12 | H2 | 60.0° | 60.0° |
| C06 | C07 | H13 | H14 | 116.7° | 120.0° |
| C06 | C07 | C08 | H15 | 165.8° | 60.1° |
| C06 | C07 | C08 | H16 | 76.9° | 60.0° |
| N12 | C06 | C05 | H12 | 118.8° | 120.0° |
| N12 | C06 | C05 | O13 | 27.3° | 20.0° |
| N12 | C06 | C05 | N04 | 156.1° | 160.0° |
| C06 | N12 | H1 | H2 | 120.0° | 124.0° |
| N12 | C06 | C07 | H13 | 141.7° | 55.0° |
| N12 | C06 | C07 | H14 | 100.3° | 175.0° |
| C06 | C05 | O13 | N04 | 176.5° | 180.0° |
| C06 | C05 | N04 | C03 | 177.8° | 180.0° |
| C05 | C06 | N12 | H1 | 57.7° | 64.0° |
| C05 | C06 | N12 | H2 | 62.3° | 60.0° |
| C06 | C05 | N04 | H11 | 2.3° | 0.0° |
| C05 | C06 | C07 | H13 | 95.6° | 65.0° |
| C05 | C06 | C07 | H14 | 22.4° | 55.0° |
| O13 | C05 | N04 | C03 | 1.2° | 0.1° |
| O13 | C05 | N04 | H11 | 178.8° | 180.0° |
| O13 | C05 | C06 | H12 | 146.1° | 140.0° |
| C05 | N04 | C03 | H11 | 180.0° | 180.0° |
| C05 | N04 | C03 | C14 | 141.7° | 155.0° |
| C05 | N04 | C03 | C02 | 109.6° | 90.2° |
| C05 | N04 | C03 | H10 | 22.6° | 32.4° |
| N04 | C05 | C06 | H12 | 37.3° | 40.0° |
| O18 | P17 | O19 | O20 | 124.9° | 120.0° |
| O18 | P17 | O19 | O16 | 118.5° | 120.0° |
| O18 | P17 | O20 | O16 | 118.7° | 120.0° |
| O18 | P17 | O16 | C15 | 72.2° | 55.0° |
| O18 | P17 | O19 | H19 | 0.0° | 180.0° |
| O18 | P17 | O20 | H20 | 0.0° | 60.0° |
| O19 | P17 | O20 | O16 | 119.3° | 120.0° |
| O19 | P17 | O16 | C15 | 43.4° | 65.0° |
| O19 | P17 | O20 | H20 | 122.0° | 60.0° |
| N04 | C03 | C14 | C15 | 81.9° | 119.7° |
| N04 | C03 | C14 | C02 | 121.3° | 118.8° |
| N04 | C03 | C14 | H10 | 121.0° | 122.6° |
| N04 | C03 | C02 | H10 | 132.8° | 122.7° |
| N04 | C03 | C14 | O21 | 155.7° | 120.7° |
| N04 | C03 | C02 | O01 | 38.0° | 20.4° |
| N04 | C03 | C02 | C22 | 153.2° | 97.8° |
| N04 | C03 | C02 | H9 | 85.8° | 143.9° |
| N04 | C03 | C14 | H18 | 34.9° | 1.2° |
| O20 | P17 | O16 | C15 | 168.2° | 175.0° |
| O20 | P17 | O19 | H19 | 124.9° | 60.0° |
| P17 | O16 | C15 | C14 | 135.6° | 180.0° |
| P17 | O16 | C15 | H4 | 104.4° | 60.1° |
| P17 | O16 | C15 | H5 | 15.6° | 59.9° |
| O16 | P17 | O19 | H19 | 118.5° | 60.0° |
| O16 | P17 | O20 | H20 | 118.7° | 180.0° |
| O16 | C15 | C14 | H4 | 120.0° | 119.9° |
| O16 | C15 | C14 | H5 | 120.0° | 120.1° |
| O16 | C15 | C14 | C03 | 174.1° | 175.0° |
| O16 | C15 | C14 | O21 | 56.5° | 67.1° |
| O16 | C15 | H4 | H5 | 120.1° | 120.1° |
| O16 | C15 | C14 | H18 | 69.2° | 54.0° |
| C15 | C14 | C03 | O21 | 122.3° | 119.6° |
| C15 | C14 | C03 | H18 | 116.9° | 121.0° |
| C15 | C14 | C03 | C02 | 156.7° | 121.5° |
| C15 | C14 | O21 | H18 | 123.7° | 121.1° |
| C15 | C14 | O21 | C22 | 131.2° | 145.8° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| C15 | C14 | C03 | H10 | 39.0° | 2.9° |
| C14 | C03 | C02 | H10 | 116.8° | 118.6° |
| C03 | C14 | O21 | H18 | 118.1° | 119.4° |
| C14 | C03 | C02 | O01 | 72.4° | 139.1° |
| C14 | C03 | C02 | C22 | 42.8° | 20.9° |
| C03 | C14 | O21 | C22 | 12.9° | 26.3° |
| C03 | C14 | C15 | H4 | 54.1° | 55.0° |
| C03 | C14 | C15 | H5 | 65.9° | 65.0° |
| C14 | C03 | C02 | H9 | 163.8° | 97.4° |
| C14 | C03 | N04 | H11 | 38.4° | 25.0° |
| C02 | C03 | C14 | O21 | 34.4° | 1.9° |
| C03 | C02 | O01 | C22 | 111.1° | 112.7° |
| C03 | C02 | O01 | H9 | 124.0° | 123.7° |
| C03 | C02 | C22 | H9 | 119.5° | 118.3° |
| C03 | C02 | C22 | O21 | 36.5° | 37.0° |
| C03 | C02 | C22 | N23 | 81.1° | 155.5° |
| C03 | C02 | C22 | H6 | 152.0° | 81.6° |
| C03 | C02 | O01 | H8 | 180.0° | 174.2° |
| C02 | C03 | N04 | H11 | 70.4° | 89.8° |
| C02 | C03 | C14 | H18 | 86.4° | 117.6° |
| C14 | O21 | C22 | C02 | 15.0° | 39.9° |
| C14 | O21 | C22 | N23 | 112.1° | 158.4° |
| O21 | C14 | C15 | H4 | 63.5° | 173.0° |
| O21 | C14 | C15 | H5 | 176.5° | 53.0° |
| C14 | O21 | C22 | H6 | 132.5° | 78.7° |
| O21 | C14 | C03 | H10 | 83.3° | 116.6° |
| O01 | C02 | C22 | H9 | 123.6° | 123.5° |
| O01 | C02 | C22 | O21 | 80.4° | 155.2° |
| O01 | C02 | C22 | N23 | 162.0° | 86.3° |
| O01 | C02 | C22 | H6 | 35.1° | 36.6° |
| O01 | C02 | C03 | H10 | 170.9° | 102.3° |
| C02 | C22 | O21 | N23 | 127.1° | 118.6° |
| C02 | C22 | O21 | H6 | 117.5° | 118.6° |
| C02 | C22 | N23 | H6 | 127.5° | 122.9° |
| C02 | C22 | N23 | C32 | 92.6° | 92.8° |
| C02 | C22 | N23 | C24 | 94.3° | 87.2° |
| C22 | C02 | O01 | H8 | 68.9° | 61.4° |
| C22 | C02 | C03 | H10 | 74.0° | 139.5° |
| O21 | C22 | N23 | H6 | 114.2° | 122.9° |
| O21 | C22 | N23 | C32 | 25.7° | 21.4° |
| O21 | C22 | N23 | C24 | 147.4° | 158.6° |
| O21 | C22 | C02 | H9 | 156.0° | 81.3° |
| C22 | O21 | C14 | H18 | 105.2° | 93.1° |
| C22 | N23 | C32 | C24 | 173.8° | 180.0° |
| C22 | N23 | C32 | N31 | 177.6° | 179.8° |
| C22 | N23 | C24 | C30 | 178.8° | 180.0° |
| C22 | N23 | C24 | N25 | 5.4° | 0.3° |
| N23 | C22 | C02 | H9 | 38.4° | 37.2° |
| C22 | N23 | C32 | H23 | 2.4° | 0.0° |
| N23 | C32 | N31 | H23 | 180.0° | 179.7° |
| N23 | C32 | N31 | C30 | 1.8° | 0.4° |
| C32 | N23 | C24 | C30 | 4.1° | 0.0° |
| C32 | N23 | C24 | N25 | 180.0° | 179.7° |
| C32 | N23 | C22 | H6 | 139.9° | 144.3° |
| N31 | C32 | N23 | C24 | 3.8° | 0.3° |
| C32 | N31 | C30 | C24 | 0.8° | 0.4° |
| C32 | N31 | C30 | C28 | 178.2° | 179.5° |
| N23 | C24 | C30 | N31 | 3.1° | 0.2° |
| N23 | C24 | C30 | N25 | 176.1° | 179.7° |
| N23 | C24 | C30 | C28 | 178.9° | 179.7° |
| N23 | C24 | N25 | C26 | 178.5° | 179.7° |
| C24 | N23 | C22 | H6 | 33.2° | 35.7° |
| C24 | N23 | C32 | H23 | 176.2° | 180.0° |
| N31 | C30 | C24 | C28 | 178.0° | 180.0° |
| N31 | C30 | C24 | N25 | 179.2° | 180.0° |
| N31 | C30 | C28 | N27 | 179.0° | 180.0° |
| N31 | C30 | C28 | N29 | 0.3° | 0.0° |
| C30 | N31 | C32 | H23 | 178.2° | 179.8° |
| C30 | C24 | N25 | C26 | 3.3° | 0.0° |
| C24 | C30 | C28 | N27 | 1.8° | 0.0° |
| C24 | C30 | C28 | N29 | 176.9° | 180.0° |
| N25 | C24 | C30 | C28 | 2.8° | 0.0° |
| C24 | N25 | C26 | N27 | 2.9° | 0.0° |
| C24 | N25 | C26 | H7 | 177.1° | 180.0° |
| C30 | C28 | N27 | N29 | 178.8° | 180.0° |
| C30 | C28 | N27 | C26 | 1.5° | 0.0° |
| C30 | C28 | N29 | H21 | 178.7° | 180.0° |
| C30 | C28 | N29 | H22 | 58.7° | 0.0° |
| N25 | C26 | N27 | C28 | 2.1° | 0.0° |
| N25 | C26 | N27 | H7 | 180.0° | 180.0° |
| C28 | N27 | C26 | H7 | 177.9° | 180.0° |
| N27 | C28 | N29 | H21 | 0.0° | 0.1° |
| N27 | C28 | N29 | H22 | 120.0° | 180.0° |
| N29 | C28 | N27 | C26 | 177.2° | 180.0° |
| C28 | N29 | H21 | H22 | 120.0° | 180.0° |
| H1 | N12 | C06 | H12 | 60.3° | 56.0° |
| H2 | N12 | C06 | H12 | 179.7° | 180.0° |
| H4 | C15 | C14 | H18 | 170.8° | 65.9° |
| H5 | C15 | C14 | H18 | 50.7° | 174.1° |
| H6 | C22 | C02 | H9 | 88.5° | 160.1° |
| H8 | O01 | C02 | H9 | 56.1° | 62.1° |
| H9 | C02 | C03 | H10 | 47.0° | 21.3° |
| H10 | C03 | N04 | H11 | 157.5° | 147.6° |
| H10 | C03 | C14 | H18 | 155.9° | 123.9° |
| H12 | C06 | C07 | H13 | 21.0° | 175.0° |
| H12 | C06 | C07 | H14 | 139.0° | 65.0° |
| H13 | C07 | C08 | H15 | 44.7° | 179.9° |
| H13 | C07 | C08 | H16 | 162.1° | 60.0° |
| H14 | C07 | C08 | H15 | 73.2° | 60.0° |
| H14 | C07 | C08 | H16 | 44.2° | 179.9° |
