G2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | N07 | sing | 1.35Å | 1.32Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| N07 | C08 | sing | 1.37Å | 1.33Å | Aromatic |
| C04 | C02 | sing | 1.46Å | 1.52Å | |
| C04 | C09 | sing | 1.47Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| N23 | C11 | sing | 1.33Å | 1.45Å | Aromatic |
| N23 | C14 | doub | 1.29Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.37Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.51Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.35Å | 1.41Å | Aromatic |
| C14 | S13 | sing | 1.71Å | 1.63Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.19Å | |
| N16 | C21 | sing | 1.34Å | 1.47Å | |
| N16 | C17 | sing | 1.35Å | 1.45Å | |
| C21 | N20 | sing | 1.35Å | 1.48Å | |
| C12 | S13 | sing | 1.76Å | 1.60Å | Aromatic |
| C17 | O18 | doub | 1.21Å | 1.19Å | |
| C17 | C19 | sing | 1.52Å | 1.50Å | |
| N20 | C19 | sing | 1.47Å | 1.45Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | N07 | 122.5° | 125.8° |
| C06 | C05 | C04 | 128.8° | 125.8° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.5° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| N07 | C05 | C04 | 108.7° | 108.5° |
| C05 | N07 | C08 | 110.3° | 110.4° |
| C05 | N07 | H071 | 124.9° | 124.8° |
| C05 | C04 | C02 | 121.6° | 127.0° |
| C05 | C04 | C09 | 106.0° | 106.1° |
| O03 | C02 | C04 | 121.6° | 120.0° |
| O03 | C02 | C01 | 116.8° | 119.9° |
| N07 | C08 | C09 | 107.1° | 108.8° |
| N07 | C08 | C11 | 121.6° | 125.6° |
| C08 | N07 | H071 | 124.9° | 124.8° |
| C02 | C04 | C09 | 132.4° | 126.9° |
| C04 | C02 | C01 | 121.6° | 120.0° |
| C04 | C09 | C08 | 108.0° | 106.3° |
| C04 | C09 | C10 | 127.3° | 126.8° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C11 | N23 | C14 | 111.3° | 117.1° |
| N23 | C11 | C08 | 121.4° | 123.0° |
| N23 | C11 | C12 | 110.8° | 114.0° |
| N23 | C14 | C15 | 123.4° | 124.7° |
| N23 | C14 | S13 | 109.7° | 110.5° |
| C09 | C08 | C11 | 131.3° | 125.6° |
| C08 | C09 | C10 | 124.7° | 126.8° |
| C08 | C11 | C12 | 127.7° | 122.9° |
| C14 | C15 | N16 | 111.7° | 109.4° |
| C15 | C14 | S13 | 126.9° | 124.7° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C15 | N16 | C21 | 124.2° | 124.2° |
| C15 | N16 | C17 | 126.7° | 124.2° |
| N16 | C15 | H151 | 108.9° | 109.5° |
| N16 | C15 | H152 | 108.9° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.4° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C11 | C12 | S13 | 109.6° | 107.9° |
| C11 | C12 | H121 | 125.2° | 126.1° |
| C14 | S13 | C12 | 98.6° | 90.4° |
| O22 | C21 | N16 | 125.3° | 123.8° |
| O22 | C21 | N20 | 127.4° | 123.8° |
| C21 | N16 | C17 | 109.1° | 111.7° |
| N16 | C21 | N20 | 107.3° | 112.4° |
| N16 | C17 | O18 | 126.8° | 127.1° |
| N16 | C17 | C19 | 107.2° | 105.7° |
| C21 | N20 | C19 | 108.6° | 106.6° |
| C21 | N20 | H201 | 125.7° | 126.7° |
| S13 | C12 | H121 | 125.2° | 126.0° |
| O18 | C17 | C19 | 126.0° | 127.2° |
| C17 | C19 | N20 | 107.8° | 103.6° |
| C17 | C19 | H192 | 109.9° | 110.6° |
| C17 | C19 | H191 | 109.9° | 110.6° |
| N20 | C19 | H192 | 109.9° | 110.6° |
| N20 | C19 | H191 | 109.9° | 110.8° |
| C19 | N20 | H201 | 125.7° | 126.7° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H063 | C06 | H062 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H192 | C19 | H191 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | N07 | C04 | 179.5° | 180.0° |
| C06 | C05 | N07 | C08 | 180.0° | 179.8° |
| C06 | C05 | C04 | C02 | 1.0° | 0.0° |
| C06 | C05 | C04 | C09 | 179.4° | 179.7° |
| C05 | C06 | H061 | H063 | 120.0° | 120.0° |
| C05 | C06 | H061 | H062 | 120.0° | 120.0° |
| C05 | C06 | H063 | H062 | 120.0° | 120.0° |
| C06 | C05 | N07 | H071 | 0.0° | 0.1° |
| C05 | N07 | C08 | H071 | 180.0° | 179.8° |
| N07 | C05 | C04 | C02 | 179.5° | 180.0° |
| N07 | C05 | C04 | C09 | 1.1° | 0.2° |
| C05 | N07 | C08 | C09 | 0.4° | 0.0° |
| C05 | N07 | C08 | C11 | 178.2° | 179.8° |
| N07 | C05 | C06 | H061 | 89.7° | 95.3° |
| N07 | C05 | C06 | H063 | 150.3° | 144.7° |
| N07 | C05 | C06 | H062 | 30.3° | 24.7° |
| C05 | C04 | C02 | O03 | 13.7° | 85.0° |
| C04 | C05 | N07 | C08 | 0.5° | 0.1° |
| C05 | C04 | C02 | C09 | 177.9° | 179.7° |
| C05 | C04 | C02 | C01 | 163.8° | 95.0° |
| C05 | C04 | C09 | C08 | 1.3° | 0.3° |
| C05 | C04 | C09 | C10 | 179.5° | 179.8° |
| C04 | C05 | C06 | H061 | 89.7° | 84.7° |
| C04 | C05 | C06 | H063 | 30.3° | 35.3° |
| C04 | C05 | C06 | H062 | 150.3° | 155.3° |
| C04 | C05 | N07 | H071 | 179.5° | 179.9° |
| O03 | C02 | C04 | C01 | 177.5° | 180.0° |
| O03 | C02 | C04 | C09 | 164.2° | 94.7° |
| O03 | C02 | C01 | H012 | 0.0° | 175.0° |
| O03 | C02 | C01 | H013 | 120.0° | 65.1° |
| O03 | C02 | C01 | H011 | 120.0° | 55.0° |
| N07 | C08 | C09 | C04 | 1.0° | 0.2° |
| N07 | C08 | C11 | N23 | 20.4° | 154.6° |
| N07 | C08 | C09 | C11 | 177.6° | 179.8° |
| N07 | C08 | C09 | C10 | 179.8° | 179.8° |
| N07 | C08 | C11 | C12 | 156.9° | 25.2° |
| C02 | C04 | C09 | C08 | 179.4° | 180.0° |
| C02 | C04 | C09 | C10 | 1.4° | 0.0° |
| C04 | C02 | C01 | H012 | 177.6° | 4.9° |
| C04 | C02 | C01 | H013 | 57.6° | 115.0° |
| C04 | C02 | C01 | H011 | 62.4° | 125.0° |
| C09 | C04 | C02 | C01 | 18.3° | 85.3° |
| C04 | C09 | C08 | C10 | 179.2° | 180.0° |
| C04 | C09 | C08 | C11 | 178.6° | 179.9° |
| C04 | C09 | C10 | H102 | 89.5° | 90.0° |
| C04 | C09 | C10 | H103 | 150.5° | 150.0° |
| C04 | C09 | C10 | H101 | 30.5° | 30.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N23 | C11 | C08 | C09 | 162.3° | 25.2° |
| N23 | C11 | C08 | C12 | 177.3° | 179.8° |
| C11 | N23 | C14 | C15 | 179.5° | 179.9° |
| C11 | N23 | C14 | S13 | 0.7° | 0.1° |
| N23 | C11 | C12 | S13 | 0.8° | 0.2° |
| N23 | C11 | C12 | H121 | 179.2° | 179.8° |
| C14 | N23 | C11 | C08 | 178.7° | 180.0° |
| N23 | C14 | C15 | S13 | 178.6° | 180.0° |
| N23 | C14 | C15 | N16 | 156.7° | 90.0° |
| C14 | N23 | C11 | C12 | 0.9° | 0.2° |
| N23 | C14 | S13 | C12 | 0.2° | 0.0° |
| N23 | C14 | C15 | H151 | 36.4° | 150.1° |
| N23 | C14 | C15 | H152 | 83.0° | 30.1° |
| C09 | C08 | C11 | C12 | 20.4° | 155.0° |
| C08 | C09 | C10 | H102 | 89.5° | 89.9° |
| C08 | C09 | C10 | H103 | 30.4° | 30.0° |
| C08 | C09 | C10 | H101 | 150.5° | 150.0° |
| C09 | C08 | N07 | H071 | 179.7° | 179.8° |
| C11 | C08 | C09 | C10 | 2.2° | 0.1° |
| C08 | C11 | C12 | S13 | 178.3° | 180.0° |
| C08 | C11 | C12 | H121 | 1.7° | 0.0° |
| C11 | C08 | N07 | H071 | 1.8° | 0.0° |
| C14 | C15 | N16 | H151 | 120.4° | 120.0° |
| C14 | C15 | N16 | H152 | 120.3° | 120.0° |
| C14 | C15 | N16 | C21 | 97.8° | 90.0° |
| C14 | C15 | N16 | C17 | 83.3° | 90.0° |
| C15 | C14 | S13 | C12 | 179.0° | 180.0° |
| C14 | C15 | H151 | H152 | 119.0° | 120.0° |
| N16 | C15 | C14 | S13 | 24.7° | 90.0° |
| C15 | N16 | C21 | O22 | 1.0° | 0.2° |
| C15 | N16 | C21 | C17 | 179.1° | 180.0° |
| C15 | N16 | C21 | N20 | 179.4° | 179.9° |
| C15 | N16 | C17 | O18 | 0.5° | 0.1° |
| C15 | N16 | C17 | C19 | 179.1° | 179.8° |
| N16 | C15 | H151 | H152 | 119.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 119.9° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C09 | C10 | H103 | H101 | 120.0° | 120.0° |
| C11 | C12 | S13 | C14 | 0.3° | 0.1° |
| C11 | C12 | S13 | H121 | 180.0° | 180.0° |
| C14 | S13 | C12 | H121 | 179.7° | 179.8° |
| S13 | C14 | C15 | H151 | 145.0° | 29.9° |
| S13 | C14 | C15 | H152 | 95.7° | 150.0° |
| O22 | C21 | N16 | N20 | 179.7° | 179.9° |
| O22 | C21 | N16 | C17 | 180.0° | 179.8° |
| O22 | C21 | N20 | C19 | 179.9° | 180.0° |
| O22 | C21 | N20 | H201 | 0.1° | 0.1° |
| C21 | N16 | C17 | O18 | 179.5° | 179.9° |
| C21 | N16 | C17 | C19 | 0.0° | 0.2° |
| N16 | C21 | N20 | C19 | 0.4° | 0.1° |
| C21 | N16 | C15 | H151 | 141.8° | 30.0° |
| C21 | N16 | C15 | H152 | 22.5° | 150.0° |
| N16 | C21 | N20 | H201 | 179.6° | 180.0° |
| C17 | N16 | C21 | N20 | 0.3° | 0.1° |
| N16 | C17 | O18 | C19 | 179.5° | 179.6° |
| N16 | C17 | C19 | N20 | 0.3° | 0.3° |
| C17 | N16 | C15 | H151 | 37.1° | 150.0° |
| C17 | N16 | C15 | H152 | 156.4° | 30.0° |
| N16 | C17 | C19 | H192 | 120.0° | 118.8° |
| N16 | C17 | C19 | H191 | 119.5° | 118.5° |
| C21 | N20 | C19 | C17 | 0.4° | 0.2° |
| C21 | N20 | C19 | H201 | 180.0° | 179.9° |
| C21 | N20 | C19 | H192 | 120.2° | 118.7° |
| C21 | N20 | C19 | H191 | 119.3° | 118.4° |
| O18 | C17 | C19 | N20 | 179.8° | 180.0° |
| O18 | C17 | C19 | H192 | 60.4° | 61.5° |
| O18 | C17 | C19 | H191 | 60.1° | 61.2° |
| C17 | C19 | N20 | H192 | 119.8° | 118.5° |
| C17 | C19 | N20 | H191 | 119.8° | 118.7° |
| C17 | C19 | H192 | H191 | 120.8° | 122.8° |
| C17 | C19 | N20 | H201 | 179.6° | 179.9° |
| N20 | C19 | H192 | H191 | 120.7° | 123.0° |
| H012 | C01 | H013 | H011 | 119.9° | 120.1° |
| H061 | C06 | H063 | H062 | 120.0° | 120.0° |
| H102 | C10 | H103 | H101 | 119.9° | 120.0° |
| H192 | C19 | N20 | H201 | 59.9° | 61.4° |
| H191 | C19 | N20 | H201 | 60.6° | 61.5° |
