WWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| O06 | C05 | doub | 1.21Å | 1.19Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | C02 | sing | 1.51Å | 1.53Å | |
| C05 | N07 | sing | 1.35Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| N07 | N08 | sing | 1.40Å | 1.41Å | |
| N08 | C09 | sing | 1.39Å | 1.45Å | |
| N16 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N14 | doub | 1.30Å | 1.34Å | Aromatic |
| C17 | C13 | sing | 1.41Å | 1.36Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | N12 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | N12 | sing | 1.31Å | 1.32Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 60.0° | 60.0° |
| C03 | C04 | C02 | 59.9° | 60.0° |
| C04 | C03 | H032 | 120.0° | 117.5° |
| C04 | C03 | H031 | 120.0° | 117.5° |
| C03 | C04 | H041 | 120.0° | 117.5° |
| C03 | C04 | H042 | 120.0° | 117.5° |
| C03 | C02 | C04 | 60.1° | 60.0° |
| C03 | C02 | C05 | 118.7° | 117.5° |
| C03 | C02 | C01 | 112.9° | 117.5° |
| C02 | C03 | H032 | 120.0° | 117.5° |
| C02 | C03 | H031 | 120.0° | 117.5° |
| O06 | C05 | C02 | 122.3° | 120.0° |
| O06 | C05 | N07 | 122.0° | 120.0° |
| C04 | C02 | C05 | 116.3° | 117.5° |
| C04 | C02 | C01 | 119.1° | 117.5° |
| C02 | C04 | H041 | 120.0° | 117.5° |
| C02 | C04 | H042 | 120.0° | 117.5° |
| C02 | C05 | N07 | 115.8° | 120.0° |
| C05 | C02 | C01 | 117.3° | 115.5° |
| C05 | N07 | N08 | 120.1° | 120.0° |
| C05 | N07 | H071 | 120.0° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| N07 | N08 | C09 | 118.9° | 120.0° |
| N08 | N07 | H071 | 119.9° | 120.0° |
| N07 | N08 | H081 | 107.1° | 120.0° |
| N08 | C09 | C17 | 119.5° | 120.8° |
| N08 | C09 | N10 | 120.8° | 120.7° |
| C09 | N08 | H081 | 107.1° | 120.0° |
| C15 | N16 | C17 | 107.6° | 107.2° |
| N16 | C15 | N14 | 109.1° | 110.1° |
| N16 | C15 | H151 | 125.4° | 125.0° |
| C15 | N16 | H161 | 126.2° | 126.4° |
| N16 | C17 | C09 | 133.4° | 135.3° |
| N16 | C17 | C13 | 108.0° | 106.1° |
| C17 | N16 | H161 | 126.2° | 126.4° |
| C17 | C09 | N10 | 119.6° | 118.5° |
| C09 | C17 | C13 | 118.6° | 118.7° |
| C09 | N10 | C11 | 119.7° | 121.1° |
| C15 | N14 | C13 | 108.2° | 109.8° |
| N14 | C15 | H151 | 125.5° | 124.9° |
| C17 | C13 | N14 | 107.0° | 106.9° |
| C17 | C13 | N12 | 118.9° | 118.6° |
| N10 | C11 | N12 | 122.9° | 122.5° |
| N10 | C11 | H111 | 118.6° | 118.7° |
| N14 | C13 | N12 | 134.1° | 134.5° |
| C13 | N12 | C11 | 120.2° | 120.6° |
| N12 | C11 | H111 | 118.5° | 118.8° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 115.6° |
| H041 | C04 | H042 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H032 | 109.5° | 107.5° |
| C04 | C03 | C02 | H031 | 109.5° | 107.5° |
| C03 | C04 | C02 | H041 | 109.4° | 107.5° |
| C03 | C04 | C02 | H042 | 109.4° | 107.5° |
| C03 | C04 | C02 | C05 | 109.5° | 107.5° |
| C04 | C03 | C02 | C01 | 111.5° | 107.5° |
| C04 | C03 | H032 | H031 | 144.7° | 145.7° |
| C03 | C04 | H041 | H042 | 144.8° | 145.7° |
| C03 | C02 | C05 | O06 | 53.0° | 0.1° |
| C03 | C02 | C05 | C01 | 141.4° | 145.7° |
| C03 | C02 | C05 | N07 | 127.9° | 179.9° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | H032 | H031 | 144.7° | 145.7° |
| O06 | C05 | C02 | C04 | 15.7° | 68.8° |
| O06 | C05 | C02 | N07 | 179.1° | 180.0° |
| O06 | C05 | C02 | C01 | 165.7° | 145.6° |
| O06 | C05 | N07 | N08 | 0.1° | 0.0° |
| O06 | C05 | N07 | H071 | 179.9° | 179.9° |
| C04 | C02 | C05 | C01 | 149.9° | 145.6° |
| C04 | C02 | C05 | N07 | 163.4° | 111.3° |
| C04 | C02 | C01 | H011 | 112.6° | 8.7° |
| C04 | C02 | C01 | H013 | 127.4° | 111.3° |
| C04 | C02 | C01 | H012 | 7.4° | 128.6° |
| C02 | C04 | H041 | H042 | 144.8° | 145.7° |
| C02 | C05 | N07 | N08 | 179.2° | 180.0° |
| C05 | C02 | C01 | H011 | 36.5° | 154.3° |
| C05 | C02 | C01 | H013 | 83.5° | 34.3° |
| C05 | C02 | C01 | H012 | 156.5° | 85.7° |
| C05 | C02 | C03 | H032 | 3.9° | 145.0° |
| C05 | C02 | C03 | H031 | 145.0° | 0.0° |
| C05 | C02 | C04 | H041 | 141.1° | 0.0° |
| C05 | C02 | C04 | H042 | 0.0° | 145.0° |
| C02 | C05 | N07 | H071 | 0.8° | 0.0° |
| N07 | C05 | C02 | C01 | 13.4° | 34.4° |
| C05 | N07 | N08 | H071 | 180.0° | 180.0° |
| C05 | N07 | N08 | C09 | 89.1° | 180.0° |
| C05 | N07 | N08 | H081 | 32.3° | 0.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 139.1° | 0.0° |
| C01 | C02 | C03 | H031 | 2.0° | 145.0° |
| C01 | C02 | C04 | H041 | 8.3° | 145.0° |
| C01 | C02 | C04 | H042 | 149.4° | 0.0° |
| N07 | N08 | C09 | H081 | 121.4° | 179.9° |
| N07 | N08 | C09 | C17 | 177.0° | 180.0° |
| N07 | N08 | C09 | N10 | 2.8° | 0.1° |
| N08 | C09 | C17 | N16 | 0.1° | 0.3° |
| N08 | C09 | C17 | N10 | 179.9° | 179.9° |
| N08 | C09 | C17 | C13 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 180.0° | 180.0° |
| C09 | N08 | N07 | H071 | 90.9° | 0.0° |
| C15 | N16 | C17 | H161 | 180.0° | 179.6° |
| C15 | N16 | C17 | C09 | 179.9° | 180.0° |
| N16 | C15 | N14 | H151 | 180.0° | 179.9° |
| C15 | N16 | C17 | C13 | 0.2° | 0.4° |
| N16 | C15 | N14 | C13 | 0.3° | 0.2° |
| N16 | C17 | C09 | C13 | 179.9° | 179.6° |
| N16 | C17 | C09 | N10 | 180.0° | 179.6° |
| C17 | N16 | C15 | N14 | 0.3° | 0.3° |
| N16 | C17 | C13 | N14 | 0.0° | 0.3° |
| N16 | C17 | C13 | N12 | 179.9° | 179.7° |
| C17 | N16 | C15 | H151 | 179.7° | 179.8° |
| C17 | C09 | N10 | C11 | 0.1° | 0.1° |
| C09 | C17 | C13 | N14 | 179.9° | 180.0° |
| C09 | C17 | C13 | N12 | 0.0° | 0.0° |
| C17 | C09 | N08 | H081 | 61.6° | 0.1° |
| C09 | C17 | N16 | H161 | 0.1° | 0.3° |
| N10 | C09 | C17 | C13 | 0.1° | 0.0° |
| C09 | N10 | C11 | N12 | 0.1° | 0.1° |
| C09 | N10 | C11 | H111 | 179.9° | 180.0° |
| N10 | C09 | N08 | H081 | 118.5° | 180.0° |
| C15 | N14 | C13 | C17 | 0.2° | 0.1° |
| C15 | N14 | C13 | N12 | 179.9° | 179.9° |
| N14 | C15 | N16 | H161 | 179.7° | 180.0° |
| C17 | C13 | N14 | N12 | 179.9° | 180.0° |
| C17 | C13 | N12 | C11 | 0.1° | 0.0° |
| C13 | C17 | N16 | H161 | 179.8° | 180.0° |
| N10 | C11 | N12 | C13 | 0.0° | 0.1° |
| N10 | C11 | N12 | H111 | 180.0° | 179.9° |
| N14 | C13 | N12 | C11 | 180.0° | 180.0° |
| C13 | N14 | C15 | H151 | 179.7° | 179.9° |
| C13 | N12 | C11 | H111 | 180.0° | 180.0° |
| H151 | C15 | N16 | H161 | 0.3° | 0.1° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H032 | C03 | C04 | H041 | 141.1° | 145.1° |
| H032 | C03 | C04 | H042 | 0.0° | 0.1° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H031 | C03 | C04 | H042 | 141.1° | 145.0° |
| H071 | N07 | N08 | H081 | 147.7° | 179.9° |
