GG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N13 | sing | 1.46Å | 1.48Å | |
| C2 | C7 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | C22 | sing | 1.53Å | 1.53Å | |
| C6 | N13 | sing | 1.46Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | O13 | sing | 1.44Å | 1.46Å | |
| C8 | P9 | sing | 1.84Å | 1.85Å | |
| C8 | P14 | sing | 1.83Å | 1.81Å | |
| O16 | P14 | sing | 1.62Å | 1.51Å | |
| O16 | HO16 | sing | 0.98Å | 0.95Å | |
| P14 | O17 | doub | 1.50Å | 1.49Å | |
| P14 | O15 | sing | 1.62Å | 1.54Å | |
| O15 | HO15 | sing | 0.98Å | 0.95Å | |
| P9 | O10 | doub | 1.50Å | 1.53Å | |
| P9 | O12 | sing | 1.62Å | 1.50Å | |
| P9 | O11 | sing | 1.62Å | 1.51Å | |
| O11 | HO11 | sing | 0.98Å | 0.95Å | |
| O12 | HO12 | sing | 0.98Å | 0.95Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| N13 | C21 | sing | 1.46Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | C26 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C28 | C33 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.44Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C32 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C31 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C30 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C2 | C7 | 112.8° | 110.0° |
| N13 | C2 | H21 | 108.4° | 108.4° |
| N13 | C2 | H22 | 107.6° | 108.4° |
| C2 | N13 | C6 | 109.9° | 110.5° |
| C2 | N13 | C21 | 109.8° | 110.5° |
| C7 | C2 | H21 | 108.4° | 110.8° |
| C7 | C2 | H22 | 107.6° | 110.9° |
| C2 | C7 | C8 | 107.7° | 114.9° |
| C2 | C7 | H71 | 110.1° | 109.2° |
| C2 | C7 | H72 | 110.5° | 109.5° |
| H21 | C2 | H22 | 112.1° | 108.2° |
| C22 | C6 | N13 | 119.0° | 112.4° |
| C22 | C6 | H61 | 106.4° | 110.0° |
| C22 | C6 | H62 | 104.2° | 111.3° |
| C6 | C22 | C26 | 105.2° | 112.6° |
| C6 | C22 | H221 | 110.9° | 108.5° |
| C6 | C22 | H222 | 111.8° | 109.7° |
| N13 | C6 | H61 | 106.4° | 107.0° |
| N13 | C6 | H62 | 104.2° | 107.9° |
| C6 | N13 | C21 | 113.3° | 110.4° |
| H61 | C6 | H62 | 117.3° | 108.1° |
| C8 | C7 | H71 | 110.1° | 108.7° |
| C8 | C7 | H72 | 110.5° | 109.1° |
| C7 | C8 | O13 | 109.3° | 106.3° |
| C7 | C8 | P9 | 111.8° | 112.0° |
| C7 | C8 | P14 | 110.0° | 113.9° |
| H71 | C7 | H72 | 108.1° | 105.0° |
| O13 | C8 | P9 | 111.9° | 102.6° |
| O13 | C8 | P14 | 102.9° | 100.8° |
| C8 | O13 | HO13 | 109.5° | 107.9° |
| P9 | C8 | P14 | 110.7° | 118.9° |
| C8 | P9 | O10 | 108.1° | 114.7° |
| C8 | P9 | O12 | 103.3° | 104.3° |
| C8 | P9 | O11 | 103.1° | 103.2° |
| C8 | P14 | O16 | 112.4° | 103.6° |
| C8 | P14 | O17 | 104.0° | 113.9° |
| C8 | P14 | O15 | 102.1° | 104.7° |
| P14 | O16 | HO16 | 109.5° | 119.0° |
| O16 | P14 | O17 | 115.1° | 114.4° |
| O16 | P14 | O15 | 110.6° | 103.8° |
| O17 | P14 | O15 | 111.7° | 115.1° |
| P14 | O15 | HO15 | 109.5° | 119.0° |
| O10 | P9 | O12 | 116.1° | 115.4° |
| O10 | P9 | O11 | 108.1° | 114.5° |
| O12 | P9 | O11 | 116.9° | 103.3° |
| P9 | O12 | HO12 | 109.5° | 119.0° |
| P9 | O11 | HO11 | 109.5° | 118.9° |
| N13 | C21 | H211 | 109.5° | 110.1° |
| N13 | C21 | H212 | 109.4° | 110.2° |
| N13 | C21 | H213 | 109.5° | 110.2° |
| H211 | C21 | H212 | 109.5° | 108.8° |
| H211 | C21 | H213 | 109.5° | 108.8° |
| H212 | C21 | H213 | 109.5° | 108.7° |
| C26 | C22 | H221 | 110.9° | 109.1° |
| C26 | C22 | H222 | 111.8° | 109.6° |
| C22 | C26 | C27 | 107.9° | 111.2° |
| C22 | C26 | H261 | 110.0° | 109.5° |
| C22 | C26 | H262 | 110.3° | 109.9° |
| H221 | C22 | H222 | 106.2° | 107.1° |
| C27 | C26 | H261 | 110.0° | 109.8° |
| C27 | C26 | H262 | 110.3° | 109.7° |
| C26 | C27 | C28 | 113.4° | 111.7° |
| C26 | C27 | H271 | 108.2° | 110.2° |
| C26 | C27 | H272 | 107.3° | 110.2° |
| H261 | C26 | H262 | 108.3° | 106.7° |
| C28 | C27 | H271 | 108.2° | 109.3° |
| C28 | C27 | H272 | 107.3° | 109.3° |
| C27 | C28 | C33 | 117.3° | 119.4° |
| C27 | C28 | C29 | 123.0° | 119.4° |
| H271 | C27 | H272 | 112.6° | 105.9° |
| C33 | C28 | C29 | 119.7° | 121.1° |
| C28 | C33 | C32 | 120.3° | 119.4° |
| C28 | C33 | H33 | 119.9° | 121.0° |
| C28 | C29 | C30 | 119.5° | 119.4° |
| C28 | C29 | H29 | 120.3° | 121.0° |
| C32 | C33 | H33 | 119.8° | 119.6° |
| C33 | C32 | C31 | 119.5° | 120.0° |
| C33 | C32 | H32 | 120.3° | 120.0° |
| C31 | C32 | H32 | 120.3° | 120.0° |
| C32 | C31 | C30 | 120.7° | 120.0° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C31 | C30 | C29 | 120.3° | 120.0° |
| C31 | C30 | H30 | 119.8° | 120.0° |
| C29 | C30 | H30 | 119.8° | 120.0° |
| C30 | C29 | H29 | 120.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C2 | C7 | H21 | 120.0° | 119.9° |
| N13 | C2 | C7 | H22 | 118.6° | 120.0° |
| N13 | C2 | H21 | H22 | 118.7° | 117.4° |
| C2 | N13 | C6 | C22 | 97.4° | 58.2° |
| C2 | N13 | C6 | C21 | 123.2° | 122.6° |
| C2 | N13 | C6 | H61 | 22.6° | 62.6° |
| C2 | N13 | C6 | H62 | 147.1° | 178.7° |
| N13 | C2 | C7 | C8 | 80.5° | 179.8° |
| N13 | C2 | C7 | H71 | 39.5° | 57.7° |
| N13 | C2 | C7 | H72 | 158.8° | 56.7° |
| C2 | N13 | C21 | H211 | 56.2° | 78.4° |
| C2 | N13 | C21 | H212 | 176.2° | 41.7° |
| C2 | N13 | C21 | H213 | 63.8° | 161.6° |
| C7 | C2 | H21 | H22 | 118.6° | 121.8° |
| C7 | C2 | N13 | C6 | 121.0° | 178.8° |
| C2 | C7 | C8 | H71 | 120.0° | 122.6° |
| C2 | C7 | C8 | H72 | 120.7° | 123.3° |
| C2 | C7 | H71 | H72 | 120.7° | 117.3° |
| C2 | C7 | C8 | O13 | 19.8° | 180.0° |
| C2 | C7 | C8 | P9 | 104.6° | 68.7° |
| C2 | C7 | C8 | P14 | 132.0° | 69.9° |
| C7 | C2 | N13 | C21 | 113.8° | 58.7° |
| H21 | C2 | N13 | C6 | 119.0° | 57.5° |
| H21 | C2 | C7 | C8 | 159.5° | 60.0° |
| H21 | C2 | C7 | H71 | 80.5° | 177.6° |
| H21 | C2 | C7 | H72 | 38.8° | 63.2° |
| H21 | C2 | N13 | C21 | 6.2° | 180.0° |
| H22 | C2 | N13 | C6 | 2.5° | 59.8° |
| H22 | C2 | C7 | C8 | 38.1° | 60.2° |
| H22 | C2 | C7 | H71 | 158.1° | 62.2° |
| H22 | C2 | C7 | H72 | 82.7° | 176.6° |
| H22 | C2 | N13 | C21 | 127.7° | 62.8° |
| C22 | C6 | N13 | H61 | 120.0° | 120.8° |
| C22 | C6 | N13 | H62 | 115.4° | 123.1° |
| C22 | C6 | H61 | H62 | 116.1° | 121.7° |
| C22 | C6 | N13 | C21 | 25.7° | 179.2° |
| C6 | C22 | C26 | H221 | 120.0° | 120.5° |
| C6 | C22 | C26 | H222 | 121.6° | 122.5° |
| C6 | C22 | H221 | H222 | 121.7° | 118.4° |
| C6 | C22 | C26 | C27 | 139.1° | 179.5° |
| C6 | C22 | C26 | H261 | 19.1° | 59.0° |
| C6 | C22 | C26 | H262 | 100.3° | 57.9° |
| N13 | C6 | H61 | H62 | 116.1° | 116.0° |
| C6 | N13 | C21 | H211 | 179.5° | 159.0° |
| C6 | N13 | C21 | H212 | 60.5° | 80.9° |
| C6 | N13 | C21 | H213 | 59.5° | 39.0° |
| N13 | C6 | C22 | C26 | 179.6° | 61.0° |
| N13 | C6 | C22 | H221 | 59.6° | 178.1° |
| N13 | C6 | C22 | H222 | 58.7° | 61.4° |
| H61 | C6 | N13 | C21 | 145.7° | 60.0° |
| H61 | C6 | C22 | C26 | 59.6° | 180.0° |
| H61 | C6 | C22 | H221 | 60.4° | 59.1° |
| H61 | C6 | C22 | H222 | 178.7° | 57.7° |
| H62 | C6 | N13 | C21 | 89.7° | 56.1° |
| H62 | C6 | C22 | C26 | 64.9° | 60.2° |
| H62 | C6 | C22 | H221 | 175.1° | 60.7° |
| H62 | C6 | C22 | H222 | 56.7° | 177.5° |
| C8 | C7 | H71 | H72 | 120.7° | 116.7° |
| C7 | C8 | O13 | P9 | 124.3° | 117.7° |
| C7 | C8 | O13 | P14 | 116.8° | 119.1° |
| C7 | C8 | P9 | P14 | 123.0° | 136.3° |
| C7 | C8 | P14 | O16 | 64.3° | 64.9° |
| C7 | C8 | P14 | O17 | 170.5° | 60.0° |
| C7 | C8 | P14 | O15 | 54.2° | 173.4° |
| C7 | C8 | P9 | O10 | 179.0° | 60.0° |
| C7 | C8 | P9 | O12 | 55.4° | 67.1° |
| C7 | C8 | P9 | O11 | 66.8° | 174.8° |
| C7 | C8 | O13 | HO13 | 52.5° | 59.9° |
| H71 | C7 | C8 | O13 | 139.8° | 57.4° |
| H71 | C7 | C8 | P9 | 15.4° | 53.9° |
| H71 | C7 | C8 | P14 | 108.0° | 167.5° |
| H72 | C7 | C8 | O13 | 100.9° | 56.7° |
| H72 | C7 | C8 | P9 | 134.7° | 168.0° |
| H72 | C7 | C8 | P14 | 11.3° | 53.5° |
| O13 | C8 | P9 | P14 | 114.1° | 110.1° |
| O13 | C8 | P14 | O16 | 179.4° | 48.6° |
| O13 | C8 | P14 | O17 | 54.2° | 173.4° |
| O13 | C8 | P14 | O15 | 62.1° | 60.0° |
| O13 | C8 | P9 | O10 | 56.1° | 173.6° |
| O13 | C8 | P9 | O12 | 67.5° | 46.5° |
| O13 | C8 | P9 | O11 | 170.3° | 61.2° |
| P9 | C8 | P14 | O16 | 59.7° | 159.7° |
| P9 | C8 | P14 | O17 | 65.4° | 75.5° |
| P9 | C8 | P14 | O15 | 178.2° | 51.1° |
| C8 | P9 | O10 | O12 | 115.5° | 121.3° |
| C8 | P9 | O10 | O11 | 110.9° | 119.0° |
| C8 | P9 | O12 | O11 | 112.4° | 107.6° |
| C8 | P9 | O11 | HO11 | 88.3° | 177.0° |
| C8 | P9 | O12 | HO12 | 91.7° | 177.9° |
| P9 | C8 | O13 | HO13 | 176.8° | 57.9° |
| C8 | P14 | O16 | O17 | 118.8° | 124.6° |
| C8 | P14 | O16 | O15 | 113.4° | 109.2° |
| C8 | P14 | O16 | HO16 | 63.6° | 176.4° |
| C8 | P14 | O17 | O15 | 109.4° | 121.0° |
| C8 | P14 | O15 | HO15 | 108.5° | 177.3° |
| P14 | C8 | P9 | O10 | 58.0° | 76.3° |
| P14 | C8 | P9 | O12 | 178.4° | 156.6° |
| P14 | C8 | P9 | O11 | 56.2° | 48.9° |
| P14 | C8 | O13 | HO13 | 64.3° | 178.9° |
| O16 | P14 | O17 | O15 | 127.2° | 120.1° |
| O16 | P14 | O15 | HO15 | 11.3° | 74.4° |
| HO16 | O16 | P14 | O17 | 55.2° | 51.8° |
| HO16 | O16 | P14 | O15 | 177.0° | 74.4° |
| O17 | P14 | O15 | HO15 | 140.9° | 51.4° |
| O10 | P9 | O12 | O11 | 129.5° | 125.7° |
| O10 | P9 | O11 | HO11 | 26.1° | 51.7° |
| O10 | P9 | O12 | HO12 | 150.2° | 51.2° |
| O12 | P9 | O11 | HO11 | 159.2° | 74.5° |
| O11 | P9 | O12 | HO12 | 20.7° | 74.5° |
| N13 | C21 | H211 | H212 | 120.0° | 120.9° |
| N13 | C21 | H211 | H213 | 120.0° | 120.9° |
| N13 | C21 | H212 | H213 | 120.0° | 120.9° |
| H211 | C21 | H212 | H213 | 120.0° | 118.3° |
| C26 | C22 | H221 | H222 | 121.7° | 118.5° |
| C22 | C26 | C27 | H261 | 120.0° | 121.3° |
| C22 | C26 | C27 | H262 | 120.6° | 121.7° |
| C22 | C26 | H261 | H262 | 120.6° | 118.9° |
| C22 | C26 | C27 | C28 | 179.5° | 178.7° |
| C22 | C26 | C27 | H271 | 59.5° | 56.9° |
| C22 | C26 | C27 | H272 | 62.2° | 59.6° |
| H221 | C22 | C26 | C27 | 100.9° | 60.0° |
| H221 | C22 | C26 | H261 | 139.1° | 61.5° |
| H221 | C22 | C26 | H262 | 19.7° | 178.4° |
| H222 | C22 | C26 | C27 | 17.5° | 57.0° |
| H222 | C22 | C26 | H261 | 102.5° | 178.5° |
| H222 | C22 | C26 | H262 | 138.1° | 64.6° |
| C27 | C26 | H261 | H262 | 120.6° | 118.8° |
| C26 | C27 | C28 | H271 | 120.0° | 122.2° |
| C26 | C27 | C28 | H272 | 118.3° | 122.2° |
| C26 | C27 | H271 | H272 | 118.4° | 119.1° |
| C26 | C27 | C28 | C33 | 179.4° | 90.0° |
| C26 | C27 | C28 | C29 | 0.4° | 90.0° |
| H261 | C26 | C27 | C28 | 60.5° | 60.0° |
| H261 | C26 | C27 | H271 | 179.5° | 178.2° |
| H261 | C26 | C27 | H272 | 57.8° | 61.7° |
| H262 | C26 | C27 | C28 | 58.9° | 56.9° |
| H262 | C26 | C27 | H271 | 61.1° | 64.8° |
| H262 | C26 | C27 | H272 | 177.2° | 178.7° |
| C28 | C27 | H271 | H272 | 118.4° | 117.7° |
| C27 | C28 | C33 | C29 | 179.8° | 179.9° |
| C27 | C28 | C33 | C32 | 179.3° | 180.0° |
| C27 | C28 | C33 | H33 | 0.7° | 0.1° |
| C27 | C28 | C29 | C30 | 179.1° | 180.0° |
| C27 | C28 | C29 | H29 | 0.9° | 0.0° |
| H271 | C27 | C28 | C33 | 60.6° | 147.8° |
| H271 | C27 | C28 | C29 | 119.6° | 32.3° |
| H272 | C27 | C28 | C33 | 61.1° | 32.2° |
| H272 | C27 | C28 | C29 | 118.7° | 147.8° |
| C28 | C33 | C32 | H33 | 180.0° | 180.0° |
| C28 | C33 | C32 | C31 | 0.3° | 0.0° |
| C28 | C33 | C32 | H32 | 179.7° | 180.0° |
| C33 | C28 | C29 | C30 | 1.1° | 0.0° |
| C33 | C28 | C29 | H29 | 178.9° | 180.0° |
| C29 | C28 | C33 | C32 | 1.0° | 0.0° |
| C29 | C28 | C33 | H33 | 179.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.7° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 179.3° | 180.0° |
| C33 | C32 | C31 | H32 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 0.2° | 0.0° |
| C33 | C32 | C31 | H31 | 179.8° | 180.0° |
| H33 | C33 | C32 | C31 | 179.7° | 180.0° |
| H33 | C33 | C32 | H32 | 0.3° | 0.0° |
| C32 | C31 | C30 | H31 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.0° | NaN° |
| C32 | C31 | C30 | H30 | 180.0° | 180.0° |
| H32 | C32 | C31 | C30 | 179.8° | 180.0° |
| H32 | C32 | C31 | H31 | 0.2° | 0.0° |
| C31 | C30 | C29 | H30 | 180.0° | 180.0° |
| C31 | C30 | C29 | H29 | 179.4° | 180.0° |
| H31 | C31 | C30 | C29 | 180.0° | 180.0° |
| H31 | C31 | C30 | H30 | 0.0° | 0.0° |
| H30 | C30 | C29 | H29 | 0.6° | 0.0° |
