WWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| N21 | C19 | doub | 1.30Å | 1.34Å | Aromatic |
| N21 | O22 | sing | 1.21Å | 1.36Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| O22 | C17 | sing | 1.34Å | 1.36Å | Aromatic |
| N18 | C17 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C15 | C23 | sing | 1.53Å | 1.50Å | |
| C12 | N11 | sing | 1.47Å | 1.49Å | |
| C23 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C10 | sing | 1.38Å | 1.42Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C10 | N09 | doub | 1.33Å | 1.29Å | Aromatic |
| C10 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C24 | sing | 1.46Å | 1.43Å | Aromatic |
| C03 | C04 | doub | 1.34Å | 1.37Å | Aromatic |
| N09 | C08 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N07 | doub | 1.32Å | 1.27Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.32Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N21 | 129.4° | 126.3° |
| C20 | C19 | N18 | 119.4° | 126.3° |
| C19 | C20 | H202 | 109.5° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | N21 | O22 | 106.8° | 110.3° |
| N21 | C19 | N18 | 111.2° | 107.4° |
| N21 | O22 | C17 | 106.6° | 109.8° |
| C19 | N18 | C17 | 105.0° | 105.6° |
| O22 | C17 | N18 | 110.5° | 106.9° |
| O22 | C17 | C16 | 122.7° | 126.5° |
| N18 | C17 | C16 | 126.6° | 126.5° |
| C17 | C16 | C15 | 119.6° | 109.6° |
| C17 | C16 | H162 | 106.9° | 109.5° |
| C17 | C16 | H161 | 106.9° | 109.4° |
| C13 | C14 | C15 | 113.0° | 109.2° |
| C14 | C13 | C12 | 112.0° | 109.3° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.5° |
| C14 | C15 | C16 | 124.6° | 109.5° |
| C14 | C15 | C23 | 122.4° | 109.3° |
| C14 | C15 | H151 | 97.2° | 109.4° |
| C15 | C14 | H142 | 108.6° | 109.5° |
| C15 | C14 | H141 | 108.6° | 109.6° |
| C16 | C15 | C23 | 108.4° | 109.5° |
| C16 | C15 | H151 | 97.1° | 109.5° |
| C15 | C16 | H162 | 106.9° | 109.5° |
| C15 | C16 | H161 | 106.9° | 109.5° |
| C13 | C12 | N11 | 107.1° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C13 | C12 | H122 | 110.1° | 109.5° |
| C13 | C12 | H121 | 110.1° | 109.4° |
| C15 | C23 | N11 | 112.9° | 109.5° |
| C23 | C15 | H151 | 96.9° | 109.5° |
| C15 | C23 | H232 | 108.6° | 109.5° |
| C15 | C23 | H231 | 108.6° | 109.5° |
| C12 | N11 | C23 | 111.9° | 111.2° |
| C12 | N11 | C10 | 123.1° | 111.0° |
| N11 | C12 | H122 | 110.1° | 109.5° |
| N11 | C12 | H121 | 110.1° | 109.5° |
| C23 | N11 | C10 | 116.6° | 111.0° |
| N11 | C23 | H232 | 108.6° | 109.5° |
| N11 | C23 | H231 | 108.6° | 109.4° |
| N11 | C10 | N09 | 117.5° | 120.9° |
| N11 | C10 | C24 | 121.1° | 120.8° |
| C01 | C02 | C03 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C02 | C03 | C24 | 131.4° | 126.6° |
| C02 | C03 | C04 | 124.3° | 126.6° |
| C03 | C02 | H022 | 109.5° | 109.5° |
| C03 | C02 | H021 | 109.5° | 109.5° |
| N09 | C10 | C24 | 121.3° | 118.3° |
| C10 | N09 | C08 | 120.8° | 121.1° |
| C10 | C24 | C03 | 137.4° | 135.1° |
| C10 | C24 | C06 | 113.8° | 118.7° |
| C24 | C03 | C04 | 104.3° | 106.8° |
| C03 | C24 | C06 | 108.8° | 106.2° |
| C03 | C04 | N05 | 108.1° | 109.8° |
| C03 | C04 | H041 | 125.9° | 125.2° |
| N09 | C08 | N07 | 122.4° | 122.7° |
| N09 | C08 | H081 | 118.8° | 118.7° |
| C24 | C06 | N05 | 105.8° | 107.2° |
| C24 | C06 | N07 | 123.0° | 118.5° |
| C04 | N05 | C06 | 113.0° | 110.0° |
| N05 | C04 | H041 | 126.0° | 125.0° |
| C04 | N05 | H051 | 123.5° | 125.0° |
| C08 | N07 | C06 | 118.7° | 120.7° |
| N07 | C08 | H081 | 118.8° | 118.6° |
| N05 | C06 | N07 | 131.2° | 134.3° |
| C06 | N05 | H051 | 123.5° | 125.0° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.4° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.6° |
| H162 | C16 | H161 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N21 | N18 | 178.2° | 179.9° |
| C20 | C19 | N21 | O22 | 176.6° | 179.9° |
| C20 | C19 | N18 | C17 | 178.1° | 180.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H203 | H201 | 120.0° | 120.0° |
| C19 | N21 | O22 | C17 | 2.3° | 0.1° |
| N21 | C19 | N18 | C17 | 0.2° | 0.1° |
| N21 | C19 | C20 | H202 | 0.0° | 89.8° |
| N21 | C19 | C20 | H203 | 120.0° | 30.2° |
| N21 | C19 | C20 | H201 | 120.0° | 150.2° |
| O22 | N21 | C19 | N18 | 1.6° | 0.0° |
| N21 | O22 | C17 | N18 | 2.2° | 0.2° |
| N21 | O22 | C17 | C16 | 176.3° | 180.0° |
| C19 | N18 | C17 | O22 | 1.2° | 0.2° |
| C19 | N18 | C17 | C16 | 175.0° | 180.0° |
| N18 | C19 | C20 | H202 | 178.1° | 90.0° |
| N18 | C19 | C20 | H203 | 61.9° | 150.0° |
| N18 | C19 | C20 | H201 | 58.1° | 29.9° |
| O22 | C17 | N18 | C16 | 173.8° | 179.9° |
| O22 | C17 | C16 | C15 | 158.1° | 90.2° |
| O22 | C17 | C16 | H162 | 36.7° | 149.7° |
| O22 | C17 | C16 | H161 | 80.4° | 29.8° |
| N18 | C17 | C16 | C15 | 28.7° | 89.9° |
| N18 | C17 | C16 | H162 | 150.2° | 30.1° |
| N18 | C17 | C16 | H161 | 92.7° | 150.0° |
| C17 | C16 | C15 | C14 | 45.7° | 65.1° |
| C17 | C16 | C15 | H162 | 121.4° | 120.0° |
| C17 | C16 | C15 | H161 | 121.4° | 120.0° |
| C17 | C16 | C15 | C23 | 158.0° | 175.0° |
| C17 | C16 | C15 | H151 | 58.2° | 54.9° |
| C17 | C16 | H162 | H161 | 115.4° | 119.9° |
| C13 | C14 | C15 | H142 | 120.5° | 119.8° |
| C13 | C14 | C15 | H141 | 120.5° | 119.9° |
| C13 | C14 | C15 | C16 | 175.4° | 177.6° |
| C14 | C13 | C12 | H132 | 120.4° | 120.0° |
| C14 | C13 | C12 | H131 | 120.4° | 120.0° |
| C13 | C14 | C15 | C23 | 31.4° | 57.6° |
| C14 | C13 | C12 | N11 | 63.4° | 59.2° |
| C14 | C13 | H132 | H131 | 118.8° | 120.1° |
| C13 | C14 | C15 | H151 | 71.6° | 62.4° |
| C14 | C13 | C12 | H122 | 177.0° | 179.2° |
| C14 | C13 | C12 | H121 | 56.3° | 60.9° |
| C13 | C14 | H142 | H141 | 118.4° | 120.2° |
| C14 | C15 | C16 | C23 | 156.3° | 119.9° |
| C14 | C15 | C16 | H151 | 103.9° | 120.0° |
| C15 | C14 | C13 | C12 | 47.7° | 57.6° |
| C14 | C15 | C23 | H151 | 103.1° | 119.9° |
| C14 | C15 | C23 | N11 | 28.9° | 59.2° |
| C15 | C14 | C13 | H132 | 72.7° | 177.5° |
| C15 | C14 | C13 | H131 | 168.1° | 62.4° |
| C15 | C14 | H142 | H141 | 118.4° | 120.2° |
| C14 | C15 | C16 | H162 | 75.7° | 174.9° |
| C14 | C15 | C16 | H161 | 167.2° | 54.9° |
| C14 | C15 | C23 | H232 | 91.6° | 60.9° |
| C14 | C15 | C23 | H231 | 149.4° | 179.2° |
| C16 | C15 | C23 | H151 | 99.9° | 120.1° |
| C16 | C15 | C23 | N11 | 174.2° | 179.2° |
| C16 | C15 | C14 | H142 | 64.0° | 57.8° |
| C16 | C15 | C14 | H141 | 54.9° | 62.4° |
| C15 | C16 | H162 | H161 | 115.5° | 120.0° |
| C16 | C15 | C23 | H232 | 65.3° | 59.1° |
| C16 | C15 | C23 | H231 | 53.7° | 60.8° |
| C13 | C12 | N11 | H122 | 119.6° | 120.1° |
| C13 | C12 | N11 | H121 | 119.7° | 120.0° |
| C13 | C12 | N11 | C23 | 60.4° | 61.7° |
| C13 | C12 | N11 | C10 | 152.7° | 174.2° |
| C12 | C13 | H132 | H131 | 118.8° | 120.1° |
| C13 | C12 | H122 | H121 | 121.1° | 119.9° |
| C12 | C13 | C14 | H142 | 72.8° | 62.2° |
| C12 | C13 | C14 | H141 | 168.2° | 177.5° |
| C15 | C23 | N11 | C12 | 43.6° | 61.8° |
| C15 | C23 | N11 | H232 | 120.5° | 120.1° |
| C15 | C23 | N11 | H231 | 120.5° | 120.0° |
| C15 | C23 | N11 | C10 | 167.1° | 174.2° |
| C23 | C15 | C14 | H142 | 89.1° | 62.3° |
| C23 | C15 | C14 | H141 | 152.0° | 177.5° |
| C23 | C15 | C16 | H162 | 80.6° | 55.0° |
| C23 | C15 | C16 | H161 | 36.5° | 65.0° |
| C15 | C23 | H232 | H231 | 118.4° | 120.0° |
| C12 | N11 | C23 | C10 | 149.3° | 124.1° |
| C12 | N11 | C10 | N09 | 114.7° | 59.5° |
| C12 | N11 | C10 | C24 | 70.2° | 120.3° |
| N11 | C12 | C13 | H132 | 57.0° | 179.1° |
| N11 | C12 | C13 | H131 | 176.2° | 60.8° |
| N11 | C12 | H122 | H121 | 121.1° | 120.0° |
| C12 | N11 | C23 | H232 | 76.9° | 58.3° |
| C12 | N11 | C23 | H231 | 164.1° | 178.2° |
| C23 | N11 | C10 | N09 | 30.9° | 64.7° |
| C23 | N11 | C10 | C24 | 144.2° | 115.6° |
| N11 | C23 | C15 | H151 | 74.2° | 60.7° |
| C23 | N11 | C12 | H122 | 180.0° | 178.2° |
| C23 | N11 | C12 | H121 | 59.3° | 58.3° |
| N11 | C23 | H232 | H231 | 118.4° | 119.9° |
| N11 | C10 | N09 | C24 | 175.1° | 179.7° |
| N11 | C10 | C24 | C03 | 1.6° | 0.3° |
| N11 | C10 | N09 | C08 | 175.9° | 179.7° |
| N11 | C10 | C24 | C06 | 175.9° | 179.7° |
| C10 | N11 | C12 | H122 | 33.0° | 54.2° |
| C10 | N11 | C12 | H121 | 87.7° | 65.8° |
| C10 | N11 | C23 | H232 | 72.4° | 65.8° |
| C10 | N11 | C23 | H231 | 46.6° | 54.1° |
| C01 | C02 | C03 | H022 | 120.0° | 120.0° |
| C01 | C02 | C03 | H021 | 120.0° | 120.1° |
| C01 | C02 | C03 | C24 | 168.4° | 85.4° |
| C01 | C02 | C03 | C04 | 13.7° | 94.6° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 120.0° | 120.0° |
| C02 | C03 | C24 | C10 | 2.9° | 0.1° |
| C02 | C03 | C24 | C04 | 178.3° | 179.9° |
| C02 | C03 | C24 | C06 | 179.6° | 180.0° |
| C02 | C03 | C04 | N05 | 178.7° | 180.0° |
| C03 | C02 | C01 | H013 | 180.0° | 175.3° |
| C03 | C02 | C01 | H011 | 60.0° | 55.2° |
| C03 | C02 | C01 | H012 | 60.0° | 64.7° |
| C03 | C02 | H022 | H021 | 120.1° | 120.0° |
| C02 | C03 | C04 | H041 | 1.3° | 0.1° |
| N09 | C10 | C24 | C03 | 176.5° | 180.0° |
| N09 | C10 | C24 | C06 | 1.0° | 0.0° |
| C10 | N09 | C08 | N07 | 0.9° | 0.0° |
| C10 | N09 | C08 | H081 | 179.1° | 180.0° |
| C10 | C24 | C03 | C06 | 177.6° | 180.0° |
| C10 | C24 | C03 | C04 | 178.9° | 180.0° |
| C24 | C10 | N09 | C08 | 0.8° | 0.0° |
| C10 | C24 | C06 | N05 | 180.0° | 180.0° |
| C10 | C24 | C06 | N07 | 1.3° | 0.0° |
| C24 | C03 | C04 | N05 | 0.3° | 0.0° |
| C03 | C24 | C06 | N05 | 1.8° | 0.0° |
| C03 | C24 | C06 | N07 | 176.9° | 180.0° |
| C24 | C03 | C02 | H022 | 71.7° | 34.6° |
| C24 | C03 | C02 | H021 | 48.3° | 154.6° |
| C24 | C03 | C04 | H041 | 179.7° | 180.0° |
| C04 | C03 | C24 | C06 | 1.3° | 0.0° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 0.9° | 0.0° |
| C04 | C03 | C02 | H022 | 106.3° | 145.4° |
| C04 | C03 | C02 | H021 | 133.7° | 25.5° |
| C03 | C04 | N05 | H051 | 179.1° | 180.0° |
| N09 | C08 | N07 | H081 | 180.0° | 179.9° |
| N09 | C08 | N07 | C06 | 1.2° | 0.0° |
| C24 | C06 | N05 | C04 | 1.7° | 0.0° |
| C24 | C06 | N07 | C08 | 1.5° | 0.0° |
| C24 | C06 | N05 | N07 | 178.5° | 180.0° |
| C24 | C06 | N05 | H051 | 178.3° | 180.0° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | N07 | 176.8° | 180.0° |
| C08 | N07 | C06 | N05 | 179.8° | 180.0° |
| C06 | N05 | C04 | H041 | 179.1° | 180.0° |
| C06 | N07 | C08 | H081 | 178.8° | 180.0° |
| N07 | C06 | N05 | H051 | 3.2° | 0.0° |
| H132 | C13 | C12 | H122 | 62.6° | 60.8° |
| H132 | C13 | C12 | H121 | 176.7° | 59.1° |
| H132 | C13 | C14 | H142 | 166.8° | 57.7° |
| H132 | C13 | C14 | H141 | 47.8° | 62.5° |
| H131 | C13 | C12 | H122 | 56.6° | 59.2° |
| H131 | C13 | C12 | H121 | 64.1° | 179.1° |
| H131 | C13 | C14 | H142 | 47.6° | 177.8° |
| H131 | C13 | C14 | H141 | 71.4° | 57.6° |
| H151 | C15 | C14 | H142 | 167.9° | 177.8° |
| H151 | C15 | C14 | H141 | 49.0° | 57.6° |
| H151 | C15 | C16 | H162 | 179.6° | 65.2° |
| H151 | C15 | C16 | H161 | 63.3° | 174.9° |
| H151 | C15 | C23 | H232 | 165.3° | 179.2° |
| H151 | C15 | C23 | H231 | 46.3° | 59.3° |
| H202 | C20 | H203 | H201 | 119.9° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 60.0° | 55.2° |
| H013 | C01 | C02 | H021 | 60.0° | 64.7° |
| H011 | C01 | C02 | H022 | 60.0° | 64.8° |
| H011 | C01 | C02 | H021 | 180.0° | 175.3° |
| H012 | C01 | C02 | H022 | 180.0° | 175.2° |
| H012 | C01 | C02 | H021 | 60.0° | 55.3° |
| H041 | C04 | N05 | H051 | 0.9° | 0.0° |
