JGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.43Å | 1.41Å | |
| O14 | C15 | sing | 1.43Å | 1.35Å | |
| C13 | C12 | sing | 1.53Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| N18 | C17 | trip | 1.14Å | 1.14Å | |
| C17 | C03 | sing | 1.43Å | 1.44Å | |
| C02 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.32Å | Aromatic |
| C16 | N11 | sing | 1.47Å | 1.45Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| C03 | C04 | sing | 1.40Å | 1.33Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.32Å | Aromatic |
| N11 | C09 | sing | 1.35Å | 1.33Å | |
| C09 | O10 | doub | 1.22Å | 1.22Å | |
| C09 | N08 | sing | 1.35Å | 1.21Å | |
| C04 | C05 | doub | 1.38Å | 1.31Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| N08 | C07 | sing | 1.46Å | 1.32Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O14 | C15 | 115.6° | 114.1° |
| O14 | C13 | C12 | 113.6° | 109.3° |
| O14 | C13 | H132 | 108.4° | 109.5° |
| O14 | C13 | H131 | 108.4° | 109.5° |
| O14 | C15 | C16 | 112.1° | 109.2° |
| O14 | C15 | H151 | 108.8° | 109.5° |
| O14 | C15 | H152 | 108.8° | 109.6° |
| C13 | C12 | N11 | 111.4° | 108.3° |
| C12 | C13 | H132 | 108.4° | 109.6° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.7° |
| C13 | C12 | H122 | 109.0° | 109.7° |
| C15 | C16 | N11 | 113.8° | 108.4° |
| C16 | C15 | H151 | 108.8° | 109.5° |
| C16 | C15 | H152 | 108.8° | 109.5° |
| C15 | C16 | H162 | 108.4° | 109.7° |
| C15 | C16 | H161 | 108.4° | 109.7° |
| N18 | C17 | C03 | 177.8° | 180.0° |
| C17 | C03 | C02 | 118.0° | 120.1° |
| C17 | C03 | C04 | 124.6° | 120.2° |
| C03 | C02 | C01 | 121.7° | 119.8° |
| C02 | C03 | C04 | 117.4° | 119.7° |
| C03 | C02 | H021 | 119.2° | 120.1° |
| C02 | C01 | C06 | 120.9° | 120.2° |
| C02 | C01 | H011 | 119.6° | 119.9° |
| C01 | C02 | H021 | 119.1° | 120.0° |
| C16 | N11 | C12 | 110.9° | 118.0° |
| C16 | N11 | C09 | 127.6° | 121.0° |
| N11 | C16 | H162 | 108.4° | 109.7° |
| N11 | C16 | H161 | 108.4° | 109.7° |
| C12 | N11 | C09 | 121.5° | 121.0° |
| N11 | C12 | H121 | 109.0° | 109.7° |
| N11 | C12 | H122 | 109.0° | 109.6° |
| C03 | C04 | C05 | 119.6° | 119.9° |
| C03 | C04 | H041 | 120.2° | 120.0° |
| C01 | C06 | C05 | 116.8° | 120.3° |
| C01 | C06 | C07 | 122.1° | 119.9° |
| C06 | C01 | H011 | 119.6° | 119.9° |
| N11 | C09 | O10 | 119.6° | 120.0° |
| N11 | C09 | N08 | 120.1° | 120.0° |
| O10 | C09 | N08 | 119.7° | 120.0° |
| C09 | N08 | C07 | 128.2° | 120.0° |
| C09 | N08 | H081 | 115.9° | 120.0° |
| C04 | C05 | C06 | 123.4° | 120.2° |
| C05 | C04 | H041 | 120.2° | 120.1° |
| C04 | C05 | H051 | 118.3° | 120.0° |
| C05 | C06 | C07 | 121.0° | 119.8° |
| C06 | C05 | H051 | 118.3° | 119.9° |
| C06 | C07 | N08 | 110.9° | 109.5° |
| C06 | C07 | H071 | 109.1° | 109.5° |
| C06 | C07 | H072 | 109.1° | 109.5° |
| N08 | C07 | H071 | 109.1° | 109.5° |
| N08 | C07 | H072 | 109.1° | 109.4° |
| C07 | N08 | H081 | 115.9° | 120.0° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.8° |
| H162 | C16 | H161 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | H132 | 120.6° | 120.0° |
| O14 | C13 | C12 | H131 | 120.6° | 119.9° |
| C13 | O14 | C15 | C16 | 59.9° | 62.6° |
| O14 | C13 | C12 | N11 | 33.9° | 52.4° |
| O14 | C13 | H132 | H131 | 118.1° | 120.1° |
| C13 | O14 | C15 | H151 | 179.7° | 57.3° |
| C13 | O14 | C15 | H152 | 60.5° | 177.5° |
| O14 | C13 | C12 | H121 | 86.3° | 67.3° |
| O14 | C13 | C12 | H122 | 154.2° | 172.0° |
| C15 | O14 | C13 | C12 | 24.1° | 62.6° |
| O14 | C15 | C16 | H151 | 120.4° | 119.9° |
| O14 | C15 | C16 | H152 | 120.4° | 120.0° |
| O14 | C15 | C16 | N11 | 34.3° | 52.3° |
| C15 | O14 | C13 | H132 | 96.6° | 57.4° |
| C15 | O14 | C13 | H131 | 144.7° | 177.5° |
| O14 | C15 | H151 | H152 | 118.8° | 120.2° |
| O14 | C15 | C16 | H162 | 86.3° | 172.0° |
| O14 | C15 | C16 | H161 | 155.0° | 67.4° |
| C13 | C12 | N11 | C16 | 55.8° | 50.6° |
| C13 | C12 | N11 | H121 | 120.3° | 119.7° |
| C13 | C12 | N11 | H122 | 120.3° | 119.7° |
| C13 | C12 | N11 | C09 | 122.9° | 129.5° |
| C12 | C13 | H132 | H131 | 118.1° | 120.1° |
| C13 | C12 | H121 | H122 | 119.2° | 120.6° |
| C15 | C16 | N11 | H162 | 120.7° | 119.8° |
| C15 | C16 | N11 | H161 | 120.6° | 119.7° |
| C15 | C16 | N11 | C12 | 21.7° | 50.5° |
| C15 | C16 | N11 | C09 | 156.8° | 129.5° |
| C16 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | C16 | H162 | H161 | 118.0° | 120.5° |
| N18 | C17 | C03 | C02 | 20.9° | 86.9° |
| N18 | C17 | C03 | C04 | 160.5° | 93.1° |
| C17 | C03 | C02 | C04 | 178.7° | 180.0° |
| C17 | C03 | C02 | C01 | 179.6° | 180.0° |
| C17 | C03 | C04 | C05 | 176.6° | 180.0° |
| C17 | C03 | C02 | H021 | 0.4° | 0.0° |
| C17 | C03 | C04 | H041 | 3.3° | 0.1° |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 3.8° | 0.0° |
| C02 | C03 | C04 | C05 | 2.0° | 0.0° |
| C03 | C02 | C01 | H011 | 176.2° | 179.7° |
| C02 | C03 | C04 | H041 | 178.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 3.7° | 0.0° |
| C02 | C01 | C06 | C07 | 179.9° | 179.7° |
| C16 | N11 | C12 | C09 | 178.7° | 179.9° |
| C16 | N11 | C09 | O10 | 179.6° | 174.7° |
| C16 | N11 | C09 | N08 | 8.0° | 5.2° |
| N11 | C16 | C15 | H151 | 154.7° | 67.6° |
| N11 | C16 | C15 | H152 | 86.1° | 172.3° |
| C16 | N11 | C12 | H121 | 64.5° | 69.2° |
| C16 | N11 | C12 | H122 | 176.0° | 170.2° |
| N11 | C16 | H162 | H161 | 118.0° | 120.5° |
| C12 | N11 | C09 | O10 | 2.0° | 5.3° |
| C12 | N11 | C09 | N08 | 173.6° | 174.8° |
| N11 | C12 | C13 | H132 | 154.6° | 67.6° |
| N11 | C12 | C13 | H131 | 86.7° | 172.3° |
| N11 | C12 | H121 | H122 | 119.1° | 120.5° |
| C12 | N11 | C16 | H162 | 142.4° | 170.3° |
| C12 | N11 | C16 | H161 | 98.9° | 69.2° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 2.0° | 0.1° |
| C04 | C03 | C02 | H021 | 179.2° | 179.9° |
| C03 | C04 | C05 | H051 | 177.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.8° | 0.0° |
| C01 | C06 | C05 | C07 | 176.3° | 179.7° |
| C01 | C06 | C07 | N08 | 2.8° | 90.0° |
| C06 | C01 | C02 | H021 | 176.2° | 180.0° |
| C01 | C06 | C05 | H051 | 179.2° | 180.0° |
| C01 | C06 | C07 | H071 | 117.4° | 150.0° |
| C01 | C06 | C07 | H072 | 123.0° | 30.0° |
| N11 | C09 | O10 | N08 | 171.7° | 179.9° |
| N11 | C09 | N08 | C07 | 176.3° | 175.1° |
| N11 | C09 | N08 | H081 | 3.7° | 5.0° |
| C09 | N11 | C12 | H121 | 116.8° | 110.8° |
| C09 | N11 | C12 | H122 | 2.6° | 9.8° |
| C09 | N11 | C16 | H162 | 36.2° | 9.7° |
| C09 | N11 | C16 | H161 | 82.5° | 110.8° |
| O10 | C09 | N08 | C07 | 12.0° | 5.0° |
| O10 | C09 | N08 | H081 | 168.0° | 175.0° |
| C09 | N08 | C07 | C06 | 105.0° | 180.0° |
| C09 | N08 | C07 | H081 | 180.0° | 179.9° |
| C09 | N08 | C07 | H071 | 15.2° | 60.0° |
| C09 | N08 | C07 | H072 | 134.7° | 60.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 177.1° | 179.7° |
| C05 | C06 | C07 | N08 | 178.8° | 90.3° |
| C05 | C06 | C01 | H011 | 176.3° | 179.7° |
| C06 | C05 | C04 | H041 | 178.0° | 180.0° |
| C05 | C06 | C07 | H071 | 58.6° | 29.7° |
| C05 | C06 | C07 | H072 | 60.9° | 149.7° |
| C06 | C07 | N08 | H071 | 120.2° | 120.1° |
| C06 | C07 | N08 | H072 | 120.2° | 120.0° |
| C07 | C06 | C01 | H011 | 0.1° | 0.0° |
| C07 | C06 | C05 | H051 | 2.9° | 0.3° |
| C06 | C07 | H071 | H072 | 119.3° | 120.0° |
| C06 | C07 | N08 | H081 | 75.0° | 0.1° |
| N08 | C07 | H071 | H072 | 119.3° | 120.0° |
| H132 | C13 | C12 | H121 | 34.3° | 172.7° |
| H132 | C13 | C12 | H122 | 85.2° | 52.0° |
| H131 | C13 | C12 | H121 | 153.1° | 52.6° |
| H131 | C13 | C12 | H122 | 33.6° | 68.1° |
| H151 | C15 | C16 | H162 | 34.1° | 52.1° |
| H151 | C15 | C16 | H161 | 84.6° | 172.7° |
| H152 | C15 | C16 | H162 | 153.3° | 68.0° |
| H152 | C15 | C16 | H161 | 34.6° | 52.6° |
| H011 | C01 | C02 | H021 | 3.8° | 0.4° |
| H041 | C04 | C05 | H051 | 2.0° | 0.0° |
| H071 | C07 | N08 | H081 | 164.8° | 120.0° |
| H072 | C07 | N08 | H081 | 45.3° | 120.0° |
