WVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | O03 | sing | 1.34Å | 1.27Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | C07 | sing | 1.53Å | 1.48Å | |
| C06 | C11 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.48Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C09 | N10 | sing | 1.47Å | 1.48Å | |
| N10 | C12 | sing | 1.38Å | 1.44Å | |
| C12 | N13 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C20 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.30Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.29Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.29Å | Aromatic |
| C16 | N15 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C04 | C05 | 113.5° | 109.5° |
| C04 | C02 | O01 | 117.8° | 120.0° |
| C04 | C02 | O03 | 120.2° | 120.0° |
| C02 | C04 | H042 | 108.5° | 109.4° |
| C02 | C04 | H041 | 108.4° | 109.4° |
| C04 | C05 | C06 | 113.5° | 109.5° |
| C05 | C04 | H042 | 108.4° | 109.5° |
| C05 | C04 | H041 | 108.5° | 109.5° |
| C04 | C05 | H052 | 108.4° | 109.5° |
| C04 | C05 | H051 | 108.5° | 109.5° |
| O01 | C02 | O03 | 121.9° | 120.1° |
| C02 | O03 | H1 | 109.5° | 116.9° |
| C05 | C06 | C07 | 110.9° | 109.5° |
| C05 | C06 | C11 | 107.4° | 109.5° |
| C06 | C05 | H052 | 108.5° | 109.5° |
| C06 | C05 | H051 | 108.5° | 109.5° |
| C05 | C06 | H061 | 109.4° | 109.5° |
| C07 | C06 | C11 | 110.2° | 109.3° |
| C06 | C07 | C08 | 109.1° | 109.2° |
| C07 | C06 | H061 | 109.8° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C06 | C07 | H072 | 109.6° | 109.5° |
| C06 | C11 | N10 | 111.2° | 109.5° |
| C11 | C06 | H061 | 109.2° | 109.5° |
| C06 | C11 | H112 | 109.0° | 109.4° |
| C06 | C11 | H111 | 109.1° | 109.5° |
| C07 | C08 | C09 | 111.4° | 109.3° |
| C08 | C07 | H071 | 109.6° | 109.6° |
| C08 | C07 | H072 | 109.6° | 109.5° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C08 | C09 | N10 | 112.1° | 109.5° |
| C09 | C08 | H082 | 109.0° | 109.5° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C08 | C09 | H092 | 108.8° | 109.4° |
| C08 | C09 | H091 | 108.8° | 109.5° |
| C11 | N10 | C09 | 114.9° | 111.2° |
| C11 | N10 | C12 | 118.4° | 111.0° |
| N10 | C11 | H112 | 109.1° | 109.5° |
| N10 | C11 | H111 | 109.0° | 109.5° |
| C09 | N10 | C12 | 124.2° | 111.0° |
| N10 | C09 | H092 | 108.8° | 109.5° |
| N10 | C09 | H091 | 108.8° | 109.5° |
| N10 | C12 | N13 | 120.0° | 120.9° |
| N10 | C12 | C20 | 124.0° | 120.8° |
| N13 | C12 | C20 | 116.0° | 118.3° |
| C12 | N13 | C14 | 123.3° | 121.0° |
| C12 | C20 | C19 | 134.0° | 135.2° |
| C12 | C20 | C16 | 118.7° | 118.6° |
| N13 | C14 | N15 | 121.9° | 122.7° |
| N13 | C14 | H141 | 119.1° | 118.6° |
| C20 | C19 | C18 | 106.1° | 106.8° |
| C19 | C20 | C16 | 107.3° | 106.2° |
| C20 | C19 | H191 | 127.0° | 126.6° |
| C19 | C18 | N17 | 106.8° | 109.8° |
| C19 | C18 | H181 | 126.6° | 125.1° |
| C18 | C19 | H191 | 127.0° | 126.6° |
| C20 | C16 | N17 | 105.6° | 107.2° |
| C20 | C16 | N15 | 121.6° | 118.6° |
| C18 | N17 | C16 | 114.0° | 110.0° |
| N17 | C18 | H181 | 126.6° | 125.1° |
| C18 | N17 | H171 | 123.0° | 125.0° |
| C14 | N15 | C16 | 118.4° | 120.7° |
| N15 | C14 | H141 | 119.0° | 118.6° |
| N17 | C16 | N15 | 132.8° | 134.3° |
| C16 | N17 | H171 | 123.0° | 125.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.4° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.6° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C04 | C05 | H042 | 120.6° | 120.0° |
| C02 | C04 | C05 | H041 | 120.6° | 120.0° |
| C04 | C02 | O01 | O03 | 178.9° | 180.0° |
| C02 | C04 | C05 | C06 | 127.0° | 180.0° |
| C02 | C04 | H042 | H041 | 118.2° | 119.9° |
| C02 | C04 | C05 | H052 | 6.4° | 60.0° |
| C02 | C04 | C05 | H051 | 112.3° | 60.0° |
| C04 | C02 | O03 | H1 | 178.9° | 180.0° |
| C05 | C04 | C02 | O01 | 96.6° | 0.0° |
| C05 | C04 | C02 | O03 | 82.3° | 180.0° |
| C04 | C05 | C06 | H052 | 120.6° | 120.0° |
| C04 | C05 | C06 | H051 | 120.6° | 120.0° |
| C04 | C05 | C06 | C07 | 70.3° | 65.0° |
| C04 | C05 | C06 | C11 | 169.3° | 175.2° |
| C05 | C04 | H042 | H041 | 118.2° | 120.1° |
| C04 | C05 | H052 | H051 | 118.1° | 120.0° |
| C04 | C05 | C06 | H061 | 50.9° | 55.1° |
| O01 | C02 | C04 | H042 | 23.9° | 120.0° |
| O01 | C02 | C04 | H041 | 142.8° | 120.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | H042 | 157.2° | 60.0° |
| O03 | C02 | C04 | H041 | 38.3° | 60.0° |
| C05 | C06 | C07 | C11 | 118.8° | 120.0° |
| C05 | C06 | C07 | H061 | 120.9° | 120.0° |
| C05 | C06 | C11 | H061 | 118.5° | 120.0° |
| C05 | C06 | C07 | C08 | 172.0° | 177.6° |
| C05 | C06 | C11 | N10 | 148.8° | 179.1° |
| C06 | C05 | C04 | H042 | 112.4° | 60.1° |
| C06 | C05 | C04 | H041 | 6.5° | 60.0° |
| C06 | C05 | H052 | H051 | 118.1° | 120.0° |
| C05 | C06 | C07 | H071 | 52.0° | 62.4° |
| C05 | C06 | C07 | H072 | 68.0° | 57.7° |
| C05 | C06 | C11 | H112 | 28.5° | 59.1° |
| C05 | C06 | C11 | H111 | 91.0° | 60.8° |
| C07 | C06 | C11 | H061 | 120.6° | 120.0° |
| C06 | C07 | C08 | H071 | 119.9° | 119.9° |
| C06 | C07 | C08 | H072 | 120.0° | 119.8° |
| C06 | C07 | C08 | C09 | 45.6° | 57.6° |
| C07 | C06 | C11 | N10 | 27.9° | 59.1° |
| C07 | C06 | C05 | H052 | 50.3° | 55.0° |
| C07 | C06 | C05 | H051 | 169.1° | 175.0° |
| C06 | C07 | H071 | H072 | 120.2° | 120.1° |
| C06 | C07 | C08 | H082 | 74.7° | 62.3° |
| C06 | C07 | C08 | H081 | 165.9° | 177.6° |
| C07 | C06 | C11 | H112 | 92.4° | 60.9° |
| C07 | C06 | C11 | H111 | 148.2° | 179.2° |
| C11 | C06 | C07 | C08 | 69.2° | 57.6° |
| C06 | C11 | N10 | H112 | 120.3° | 120.0° |
| C06 | C11 | N10 | H111 | 120.3° | 120.0° |
| C06 | C11 | N10 | C09 | 32.9° | 61.7° |
| C06 | C11 | N10 | C12 | 130.0° | 174.2° |
| C11 | C06 | C05 | H052 | 70.1° | 64.8° |
| C11 | C06 | C05 | H051 | 48.6° | 55.2° |
| C11 | C06 | C07 | H071 | 170.8° | 177.6° |
| C11 | C06 | C07 | H072 | 50.7° | 62.3° |
| C06 | C11 | H112 | H111 | 119.2° | 119.9° |
| C07 | C08 | C09 | H082 | 120.3° | 119.9° |
| C07 | C08 | C09 | H081 | 120.3° | 120.0° |
| C07 | C08 | C09 | N10 | 13.7° | 59.2° |
| C08 | C07 | C06 | H061 | 51.0° | 62.4° |
| C08 | C07 | H071 | H072 | 120.2° | 120.2° |
| C07 | C08 | H082 | H081 | 119.1° | 120.1° |
| C07 | C08 | C09 | H092 | 106.7° | 179.2° |
| C07 | C08 | C09 | H091 | 134.1° | 60.9° |
| C08 | C09 | N10 | C11 | 55.7° | 61.8° |
| C08 | C09 | N10 | H092 | 120.4° | 120.0° |
| C08 | C09 | N10 | H091 | 120.4° | 120.1° |
| C08 | C09 | N10 | C12 | 106.0° | 174.2° |
| C09 | C08 | C07 | H071 | 165.5° | 177.5° |
| C09 | C08 | C07 | H072 | 74.4° | 62.2° |
| C09 | C08 | H082 | H081 | 119.1° | 120.1° |
| C08 | C09 | H092 | H091 | 118.8° | 119.9° |
| C11 | N10 | C09 | C12 | 161.7° | 124.1° |
| C11 | N10 | C12 | N13 | 25.4° | 0.2° |
| C11 | N10 | C12 | C20 | 156.9° | 179.7° |
| N10 | C11 | C06 | H061 | 92.7° | 60.8° |
| C11 | N10 | C09 | H092 | 64.7° | 178.3° |
| C11 | N10 | C09 | H091 | 176.1° | 58.3° |
| N10 | C11 | H112 | H111 | 119.2° | 120.0° |
| C09 | N10 | C12 | N13 | 173.5° | 123.9° |
| C09 | N10 | C12 | C20 | 4.1° | 56.1° |
| N10 | C09 | C08 | H082 | 134.0° | 60.7° |
| N10 | C09 | C08 | H081 | 106.6° | 179.2° |
| N10 | C09 | H092 | H091 | 118.8° | 120.0° |
| C09 | N10 | C11 | H112 | 153.1° | 58.3° |
| C09 | N10 | C11 | H111 | 87.4° | 178.2° |
| N10 | C12 | N13 | C20 | 177.8° | 179.9° |
| N10 | C12 | N13 | C14 | 179.7° | 180.0° |
| N10 | C12 | C20 | C19 | 0.4° | 0.3° |
| N10 | C12 | C20 | C16 | 178.0° | 180.0° |
| C12 | N10 | C09 | H092 | 133.6° | 54.2° |
| C12 | N10 | C09 | H091 | 14.4° | 65.8° |
| C12 | N10 | C11 | H112 | 9.7° | 65.8° |
| C12 | N10 | C11 | H111 | 109.7° | 54.2° |
| N13 | C12 | C20 | C19 | 177.3° | 179.7° |
| N13 | C12 | C20 | C16 | 0.3° | 0.1° |
| C12 | N13 | C14 | N15 | 3.3° | 0.0° |
| C12 | N13 | C14 | H141 | 176.7° | 179.9° |
| C20 | C12 | N13 | C14 | 1.8° | 0.0° |
| C12 | C20 | C19 | C16 | 177.8° | 179.7° |
| C12 | C20 | C19 | C18 | 178.4° | 179.8° |
| C12 | C20 | C16 | N17 | 178.8° | 180.0° |
| C12 | C20 | C16 | N15 | 0.2° | 0.0° |
| C12 | C20 | C19 | H191 | 1.6° | 0.3° |
| N13 | C14 | N15 | H141 | 180.0° | 179.9° |
| N13 | C14 | N15 | C16 | 3.0° | 0.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | N17 | 2.0° | 0.2° |
| C19 | C20 | C16 | N17 | 3.1° | 0.2° |
| C19 | C20 | C16 | N15 | 178.0° | 179.7° |
| C20 | C19 | C18 | H181 | 178.0° | 179.9° |
| C18 | C19 | C20 | C16 | 0.7° | 0.0° |
| C19 | C18 | N17 | H181 | 180.0° | 179.7° |
| C19 | C18 | N17 | C16 | 4.3° | 0.3° |
| C19 | C18 | N17 | H171 | 175.7° | 179.9° |
| C20 | C16 | N17 | C18 | 4.6° | 0.3° |
| C20 | C16 | N15 | C14 | 1.4° | 0.0° |
| C20 | C16 | N17 | N15 | 178.7° | 179.9° |
| C16 | C20 | C19 | H191 | 179.3° | 180.0° |
| C20 | C16 | N17 | H171 | 175.4° | 179.9° |
| C18 | N17 | C16 | H171 | 180.0° | 179.8° |
| C18 | N17 | C16 | N15 | 176.6° | 179.6° |
| N17 | C18 | C19 | H191 | 178.0° | 179.8° |
| C14 | N15 | C16 | N17 | 177.1° | 179.9° |
| C16 | N17 | C18 | H181 | 175.8° | 180.0° |
| C16 | N15 | C14 | H141 | 177.0° | 179.9° |
| N15 | C16 | N17 | H171 | 3.4° | 0.1° |
| H042 | C04 | C05 | H052 | 127.0° | 179.9° |
| H042 | C04 | C05 | H051 | 8.3° | 60.0° |
| H041 | C04 | C05 | H052 | 114.2° | 60.0° |
| H041 | C04 | C05 | H051 | 127.1° | 180.0° |
| H052 | C05 | C06 | H061 | 171.5° | 175.1° |
| H051 | C05 | C06 | H061 | 69.8° | 64.9° |
| H061 | C06 | C07 | H071 | 68.9° | 57.6° |
| H061 | C06 | C07 | H072 | 171.0° | 177.8° |
| H061 | C06 | C11 | H112 | 147.0° | 179.1° |
| H061 | C06 | C11 | H111 | 27.6° | 59.2° |
| H071 | C07 | C08 | H082 | 45.2° | 57.6° |
| H071 | C07 | C08 | H081 | 74.2° | 62.5° |
| H072 | C07 | C08 | H082 | 165.3° | 177.9° |
| H072 | C07 | C08 | H081 | 45.9° | 57.7° |
| H082 | C08 | C09 | H092 | 13.6° | 59.3° |
| H082 | C08 | C09 | H091 | 105.6° | 179.2° |
| H081 | C08 | C09 | H092 | 133.0° | 60.8° |
| H081 | C08 | C09 | H091 | 13.8° | 59.1° |
| H181 | C18 | C19 | H191 | 2.0° | 0.0° |
| H181 | C18 | N17 | H171 | 4.3° | 0.2° |
