GKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | C04 | sing | 1.53Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| O13 | C11 | doub | 1.21Å | 1.14Å | |
| C12 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C10 | sing | 1.46Å | 1.51Å | |
| C05 | C06 | sing | 1.51Å | 1.62Å | |
| C10 | C06 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.41Å | Aromatic |
| C14 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | N08 | sing | 1.35Å | 1.37Å | Aromatic |
| C07 | N08 | sing | 1.37Å | 1.34Å | Aromatic |
| C07 | C15 | sing | 1.48Å | 1.56Å | |
| C16 | C15 | doub | 1.35Å | 1.44Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.61Å | Aromatic |
| C15 | N19 | sing | 1.33Å | 1.45Å | Aromatic |
| S17 | C18 | sing | 1.76Å | 1.65Å | Aromatic |
| N19 | C18 | doub | 1.30Å | 1.38Å | Aromatic |
| C18 | N20 | sing | 1.39Å | 1.47Å | |
| N20 | C21 | sing | 1.47Å | 1.51Å | |
| N20 | C25 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | N23 | sing | 1.47Å | 1.42Å | |
| C24 | N23 | sing | 1.47Å | 1.46Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 110.6° | 109.5° |
| C03 | C02 | C04 | 110.8° | 109.5° |
| C03 | C02 | H021 | 107.8° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C01 | C02 | C04 | 111.2° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.5° | 109.5° |
| C02 | C04 | C05 | 112.6° | 109.5° |
| C04 | C02 | H021 | 107.8° | 109.5° |
| C02 | C04 | H041 | 108.7° | 109.5° |
| C02 | C04 | H042 | 108.7° | 109.5° |
| C04 | C05 | C06 | 112.2° | 109.4° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| C05 | C04 | H042 | 108.7° | 109.5° |
| C04 | C05 | H052 | 108.8° | 109.5° |
| C04 | C05 | H051 | 108.8° | 109.5° |
| O13 | C11 | C12 | 119.3° | 120.0° |
| O13 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.4° | 109.4° |
| C11 | C10 | C06 | 127.7° | 127.0° |
| C11 | C10 | C09 | 124.8° | 126.9° |
| C05 | C06 | C10 | 130.0° | 126.9° |
| C05 | C06 | C07 | 123.4° | 126.8° |
| C06 | C05 | H052 | 108.8° | 109.5° |
| C06 | C05 | H051 | 108.8° | 109.5° |
| C06 | C10 | C09 | 107.5° | 106.1° |
| C10 | C06 | C07 | 106.6° | 106.3° |
| C10 | C09 | C14 | 128.4° | 125.8° |
| C10 | C09 | N08 | 107.6° | 108.4° |
| C06 | C07 | N08 | 108.5° | 108.8° |
| C06 | C07 | C15 | 128.0° | 125.6° |
| C14 | C09 | N08 | 124.1° | 125.8° |
| C09 | C14 | H142 | 109.5° | 109.5° |
| C09 | C14 | H143 | 109.5° | 109.4° |
| C09 | C14 | H141 | 109.5° | 109.5° |
| C09 | N08 | C07 | 109.8° | 110.3° |
| C09 | N08 | H081 | 125.1° | 124.8° |
| N08 | C07 | C15 | 123.5° | 125.5° |
| C07 | N08 | H081 | 125.1° | 124.9° |
| C07 | C15 | C16 | 129.0° | 122.4° |
| C07 | C15 | N19 | 119.9° | 122.4° |
| C15 | C16 | S17 | 109.7° | 108.3° |
| C16 | C15 | N19 | 111.0° | 115.3° |
| C15 | C16 | H161 | 125.1° | 125.8° |
| C16 | S17 | C18 | 97.5° | 90.1° |
| S17 | C16 | H161 | 125.1° | 125.9° |
| C15 | N19 | C18 | 110.2° | 116.8° |
| S17 | C18 | N19 | 111.6° | 109.5° |
| S17 | C18 | N20 | 128.3° | 125.3° |
| N19 | C18 | N20 | 120.1° | 125.2° |
| C18 | N20 | C21 | 123.6° | 111.0° |
| C18 | N20 | C25 | 120.3° | 111.0° |
| C21 | N20 | C25 | 116.1° | 110.9° |
| N20 | C21 | C22 | 114.1° | 109.4° |
| N20 | C21 | H211 | 108.3° | 109.5° |
| N20 | C21 | H212 | 108.3° | 109.5° |
| N20 | C25 | C24 | 116.1° | 109.3° |
| N20 | C25 | H252 | 107.8° | 109.5° |
| N20 | C25 | H251 | 107.8° | 109.6° |
| C21 | C22 | N23 | 112.9° | 109.4° |
| C22 | C21 | H211 | 108.3° | 109.5° |
| C22 | C21 | H212 | 108.3° | 109.5° |
| C21 | C22 | H221 | 108.6° | 109.4° |
| C21 | C22 | H222 | 108.6° | 109.5° |
| C25 | C24 | N23 | 114.6° | 109.3° |
| C24 | C25 | H252 | 107.8° | 109.4° |
| C24 | C25 | H251 | 107.8° | 109.5° |
| C25 | C24 | H241 | 108.1° | 109.5° |
| C25 | C24 | H242 | 108.2° | 109.5° |
| C22 | N23 | C24 | 113.9° | 110.9° |
| N23 | C22 | H221 | 108.6° | 109.5° |
| N23 | C22 | H222 | 108.6° | 109.5° |
| C22 | N23 | H231 | 108.3° | 111.0° |
| N23 | C24 | H241 | 108.2° | 109.5° |
| N23 | C24 | H242 | 108.1° | 109.5° |
| C24 | N23 | H231 | 108.4° | 111.0° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | C04 | 123.5° | 120.0° |
| C03 | C02 | C01 | H021 | 118.0° | 120.0° |
| C03 | C02 | C04 | H021 | 117.8° | 120.0° |
| C03 | C02 | C04 | C05 | 173.7° | 65.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.1° |
| C02 | C03 | H033 | H031 | 120.0° | 119.9° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 65.8° | 55.0° |
| C03 | C02 | C04 | H042 | 53.3° | 175.0° |
| C01 | C02 | C04 | H021 | 118.8° | 120.0° |
| C01 | C02 | C04 | C05 | 62.9° | 175.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 59.9° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C01 | C02 | C04 | H041 | 57.6° | 65.0° |
| C01 | C02 | C04 | H042 | 176.6° | 55.0° |
| C02 | C04 | C05 | H041 | 120.5° | 120.0° |
| C02 | C04 | C05 | H042 | 120.5° | 120.0° |
| C02 | C04 | C05 | C06 | 163.4° | 180.0° |
| C04 | C02 | C01 | H012 | 56.4° | 60.0° |
| C04 | C02 | C01 | H011 | 176.4° | 180.0° |
| C04 | C02 | C01 | H013 | 63.5° | 60.0° |
| C04 | C02 | C03 | H033 | 56.3° | 60.0° |
| C04 | C02 | C03 | H032 | 63.8° | 60.0° |
| C04 | C02 | C03 | H031 | 176.3° | 180.0° |
| C02 | C04 | H041 | H042 | 118.6° | 120.0° |
| C02 | C04 | C05 | H052 | 43.0° | 60.0° |
| C02 | C04 | C05 | H051 | 76.1° | 60.0° |
| C04 | C05 | C06 | H052 | 120.4° | 120.0° |
| C04 | C05 | C06 | H051 | 120.4° | 120.0° |
| C04 | C05 | C06 | C10 | 87.8° | 90.3° |
| C04 | C05 | C06 | C07 | 91.3° | 90.1° |
| C05 | C04 | C02 | H021 | 55.9° | 55.0° |
| C05 | C04 | H041 | H042 | 118.5° | 120.0° |
| C04 | C05 | H052 | H051 | 118.7° | 120.0° |
| O13 | C11 | C12 | C10 | 179.6° | 179.8° |
| O13 | C11 | C10 | C06 | 159.1° | 85.8° |
| O13 | C11 | C10 | C09 | 21.2° | 94.2° |
| O13 | C11 | C12 | H123 | 0.0° | 85.2° |
| O13 | C11 | C12 | H121 | 120.0° | 34.8° |
| O13 | C11 | C12 | H122 | 120.0° | 154.7° |
| C12 | C11 | C10 | C06 | 21.4° | 94.4° |
| C12 | C11 | C10 | C09 | 158.4° | 85.7° |
| C11 | C12 | H123 | H121 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 119.9° |
| C11 | C10 | C06 | C05 | 0.5° | 0.1° |
| C11 | C10 | C06 | C09 | 179.8° | 180.0° |
| C11 | C10 | C06 | C07 | 179.8° | 179.7° |
| C11 | C10 | C09 | C14 | 0.1° | 0.1° |
| C11 | C10 | C09 | N08 | 179.9° | 179.9° |
| C10 | C11 | C12 | H123 | 179.5° | 94.9° |
| C10 | C11 | C12 | H121 | 59.6° | 145.0° |
| C10 | C11 | C12 | H122 | 60.4° | 25.2° |
| C05 | C06 | C10 | C07 | 179.3° | 179.7° |
| C05 | C06 | C10 | C09 | 179.7° | 179.9° |
| C05 | C06 | C07 | N08 | 180.0° | 180.0° |
| C05 | C06 | C07 | C15 | 0.6° | 0.1° |
| C06 | C05 | C04 | H041 | 76.0° | 60.0° |
| C06 | C05 | C04 | H042 | 43.0° | 60.0° |
| C06 | C05 | H052 | H051 | 118.7° | 120.0° |
| C06 | C10 | C09 | C14 | 179.9° | 179.8° |
| C06 | C10 | C09 | N08 | 0.1° | 0.1° |
| C10 | C06 | C07 | N08 | 0.7° | 0.3° |
| C10 | C06 | C07 | C15 | 179.9° | 179.8° |
| C10 | C06 | C05 | H052 | 151.8° | 149.7° |
| C10 | C06 | C05 | H051 | 32.6° | 29.7° |
| C09 | C10 | C06 | C07 | 0.4° | 0.3° |
| C10 | C09 | C14 | N08 | 179.9° | 180.0° |
| C10 | C09 | N08 | C07 | 0.3° | 0.1° |
| C10 | C09 | C14 | H142 | 90.0° | 84.6° |
| C10 | C09 | C14 | H143 | 150.0° | 35.4° |
| C10 | C09 | C14 | H141 | 30.0° | 155.4° |
| C10 | C09 | N08 | H081 | 179.7° | 179.8° |
| C06 | C07 | N08 | C09 | 0.6° | 0.3° |
| C06 | C07 | N08 | C15 | 179.4° | 179.9° |
| C06 | C07 | C15 | C16 | 35.2° | 154.7° |
| C06 | C07 | C15 | N19 | 146.0° | 24.9° |
| C07 | C06 | C05 | H052 | 29.1° | 29.9° |
| C07 | C06 | C05 | H051 | 148.3° | 149.9° |
| C06 | C07 | N08 | H081 | 179.4° | 180.0° |
| C14 | C09 | N08 | C07 | 179.7° | 180.0° |
| C09 | C14 | H142 | H143 | 120.0° | 119.9° |
| C09 | C14 | H142 | H141 | 120.0° | 120.0° |
| C09 | C14 | H143 | H141 | 120.0° | 120.0° |
| C14 | C09 | N08 | H081 | 0.3° | 0.3° |
| C09 | N08 | C07 | H081 | 180.0° | 179.7° |
| C09 | N08 | C07 | C15 | 179.9° | 179.8° |
| N08 | C09 | C14 | H142 | 90.0° | 95.4° |
| N08 | C09 | C14 | H143 | 30.0° | 144.6° |
| N08 | C09 | C14 | H141 | 150.0° | 24.6° |
| N08 | C07 | C15 | C16 | 145.5° | 25.4° |
| N08 | C07 | C15 | N19 | 33.3° | 155.0° |
| C07 | C15 | C16 | N19 | 178.9° | 179.7° |
| C07 | C15 | C16 | S17 | 179.3° | 179.7° |
| C07 | C15 | N19 | C18 | 179.6° | 179.7° |
| C07 | C15 | C16 | H161 | 0.7° | 0.3° |
| C15 | C07 | N08 | H081 | 0.0° | 0.1° |
| C15 | C16 | S17 | H161 | 180.0° | 180.0° |
| C15 | C16 | S17 | C18 | 0.1° | 0.0° |
| C16 | C15 | N19 | C18 | 0.5° | 0.1° |
| S17 | C16 | C15 | N19 | 0.3° | 0.1° |
| C16 | S17 | C18 | N19 | 0.2° | 0.0° |
| C16 | S17 | C18 | N20 | 179.8° | 179.9° |
| C15 | N19 | C18 | S17 | 0.4° | 0.0° |
| C15 | N19 | C18 | N20 | 180.0° | 179.9° |
| N19 | C15 | C16 | H161 | 179.7° | 180.0° |
| S17 | C18 | N19 | N20 | 179.6° | 179.9° |
| S17 | C18 | N20 | C21 | 11.6° | 0.1° |
| S17 | C18 | N20 | C25 | 170.9° | 123.9° |
| C18 | S17 | C16 | H161 | 179.9° | 180.0° |
| N19 | C18 | N20 | C21 | 167.9° | 180.0° |
| N19 | C18 | N20 | C25 | 9.6° | 56.2° |
| C18 | N20 | C21 | C25 | 177.6° | 123.8° |
| C18 | N20 | C21 | C22 | 149.9° | 176.8° |
| C18 | N20 | C25 | C24 | 154.9° | 176.8° |
| C18 | N20 | C25 | H252 | 33.9° | 56.9° |
| C18 | N20 | C25 | H251 | 84.2° | 63.2° |
| C18 | N20 | C21 | H211 | 89.4° | 63.2° |
| C18 | N20 | C21 | H212 | 29.2° | 56.9° |
| N20 | C21 | C22 | H211 | 120.7° | 120.0° |
| N20 | C21 | C22 | H212 | 120.7° | 120.0° |
| C21 | N20 | C25 | C24 | 27.5° | 59.4° |
| N20 | C21 | C22 | N23 | 47.7° | 58.4° |
| C21 | N20 | C25 | H252 | 148.4° | 179.3° |
| C21 | N20 | C25 | H251 | 93.5° | 60.6° |
| N20 | C21 | H211 | H212 | 117.9° | 120.1° |
| N20 | C21 | C22 | H221 | 168.2° | 178.4° |
| N20 | C21 | C22 | H222 | 72.9° | 61.6° |
| C25 | N20 | C21 | C22 | 32.5° | 59.4° |
| N20 | C25 | C24 | H252 | 120.9° | 119.9° |
| N20 | C25 | C24 | H251 | 121.0° | 120.0° |
| N20 | C25 | C24 | N23 | 36.1° | 58.5° |
| N20 | C25 | H252 | H251 | 117.0° | 120.1° |
| C25 | N20 | C21 | H211 | 88.2° | 60.6° |
| C25 | N20 | C21 | H212 | 153.2° | 179.3° |
| N20 | C25 | C24 | H241 | 84.7° | 61.6° |
| N20 | C25 | C24 | H242 | 156.8° | 178.4° |
| C21 | C22 | N23 | H221 | 120.5° | 120.0° |
| C21 | C22 | N23 | H222 | 120.5° | 120.0° |
| C21 | C22 | N23 | C24 | 57.8° | 59.3° |
| C22 | C21 | H211 | H212 | 117.9° | 120.0° |
| C21 | C22 | H221 | H222 | 118.4° | 120.0° |
| C21 | C22 | N23 | H231 | 62.9° | 64.6° |
| C25 | C24 | N23 | C22 | 52.2° | 59.4° |
| C25 | C24 | N23 | H241 | 120.8° | 120.0° |
| C25 | C24 | N23 | H242 | 120.8° | 119.9° |
| C24 | C25 | H252 | H251 | 117.0° | 120.0° |
| C25 | C24 | H241 | H242 | 117.7° | 120.0° |
| C25 | C24 | N23 | H231 | 68.5° | 64.5° |
| C22 | N23 | C24 | H231 | 120.7° | 123.9° |
| N23 | C22 | C21 | H211 | 73.0° | 61.6° |
| N23 | C22 | C21 | H212 | 168.3° | 178.4° |
| N23 | C22 | H221 | H222 | 118.4° | 120.1° |
| C22 | N23 | C24 | H241 | 68.6° | 60.7° |
| C22 | N23 | C24 | H242 | 172.9° | 179.3° |
| N23 | C24 | C25 | H252 | 157.0° | 178.4° |
| N23 | C24 | C25 | H251 | 84.9° | 61.6° |
| C24 | N23 | C22 | H221 | 178.3° | 179.3° |
| C24 | N23 | C22 | H222 | 62.8° | 60.6° |
| N23 | C24 | H241 | H242 | 117.6° | 120.0° |
| H123 | C12 | H121 | H122 | 120.0° | 120.1° |
| H142 | C14 | H143 | H141 | 120.0° | 120.0° |
| H252 | C25 | C24 | H241 | 36.2° | 58.3° |
| H252 | C25 | C24 | H242 | 82.2° | 61.7° |
| H251 | C25 | C24 | H241 | 154.4° | 178.4° |
| H251 | C25 | C24 | H242 | 35.9° | 58.3° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 62.0° | 180.0° |
| H011 | C01 | C02 | H021 | 58.0° | 60.0° |
| H013 | C01 | C02 | H021 | 178.0° | 60.0° |
| H021 | C02 | C03 | H033 | 61.5° | 179.9° |
| H021 | C02 | C03 | H032 | 178.4° | 60.0° |
| H021 | C02 | C03 | H031 | 58.5° | 60.0° |
| H021 | C02 | C04 | H041 | 176.4° | 175.0° |
| H021 | C02 | C04 | H042 | 64.5° | 65.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H041 | C04 | C05 | H052 | 163.5° | 180.0° |
| H041 | C04 | C05 | H051 | 44.4° | 60.0° |
| H042 | C04 | C05 | H052 | 77.4° | 60.0° |
| H042 | C04 | C05 | H051 | 163.4° | 180.0° |
| H211 | C21 | C22 | H221 | 47.5° | 58.4° |
| H211 | C21 | C22 | H222 | 166.5° | 178.4° |
| H212 | C21 | C22 | H221 | 71.1° | 61.6° |
| H212 | C21 | C22 | H222 | 47.8° | 58.4° |
| H221 | C22 | N23 | H231 | 57.6° | 55.4° |
| H222 | C22 | N23 | H231 | 176.6° | 175.4° |
| H241 | C24 | N23 | H231 | 170.7° | 175.5° |
| H242 | C24 | N23 | H231 | 52.3° | 55.4° |
