LWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | N13 | doub | 1.29Å | 1.37Å | Aromatic |
| N12 | N11 | sing | 1.29Å | 1.37Å | Aromatic |
| N13 | C09 | sing | 1.34Å | 1.32Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| N07 | C05 | sing | 1.35Å | 1.45Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | O06 | doub | 1.21Å | 1.17Å | |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | S03 | sing | 1.81Å | 1.84Å | |
| C02 | S01 | sing | 1.81Å | 1.80Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| S01 | H2 | sing | 1.34Å | 1.30Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| S03 | H4 | sing | 1.34Å | 1.30Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N12 | N11 | 108.0° | 110.2° |
| N12 | N13 | C09 | 108.7° | 108.9° |
| N12 | N11 | C10 | 107.5° | 108.3° |
| N12 | N11 | H1 | 126.2° | 125.9° |
| N13 | C09 | C08 | 126.6° | 126.8° |
| N13 | C09 | C10 | 107.4° | 106.5° |
| N11 | C10 | C09 | 108.4° | 106.2° |
| C10 | N11 | H1 | 126.3° | 125.9° |
| N11 | C10 | H10 | 125.8° | 126.9° |
| C08 | C09 | C10 | 126.0° | 126.7° |
| C09 | C08 | N07 | 105.6° | 109.4° |
| C09 | C08 | H8 | 110.4° | 109.5° |
| C09 | C08 | H9 | 110.4° | 109.5° |
| C09 | C10 | H10 | 125.8° | 126.9° |
| C08 | N07 | C05 | 126.0° | 120.0° |
| C08 | N07 | H7 | 117.0° | 120.0° |
| N07 | C08 | H8 | 110.4° | 109.5° |
| N07 | C08 | H9 | 110.4° | 109.5° |
| N07 | C05 | C04 | 127.7° | 120.0° |
| N07 | C05 | O06 | 113.2° | 120.0° |
| C05 | N07 | H7 | 117.0° | 120.0° |
| C04 | C05 | O06 | 119.1° | 120.0° |
| C05 | C04 | C02 | 118.2° | 109.5° |
| C05 | C04 | H5 | 107.3° | 109.4° |
| C05 | C04 | H6 | 107.2° | 109.4° |
| C04 | C02 | S03 | 118.0° | 109.5° |
| C04 | C02 | S01 | 108.7° | 109.5° |
| C04 | C02 | H3 | 111.1° | 109.5° |
| C02 | C04 | H5 | 107.3° | 109.5° |
| C02 | C04 | H6 | 107.2° | 109.5° |
| S03 | C02 | S01 | 102.9° | 109.5° |
| S03 | C02 | H3 | 107.5° | 109.5° |
| C02 | S03 | H4 | 102.0° | 103.0° |
| C02 | S01 | H2 | 102.0° | 103.0° |
| S01 | C02 | H3 | 108.0° | 109.4° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N12 | N11 | C10 | 0.1° | 0.0° |
| N12 | N13 | C09 | C08 | 178.7° | 179.9° |
| N12 | N13 | C09 | C10 | 0.1° | 0.4° |
| N13 | N12 | N11 | H1 | 179.9° | 179.7° |
| N11 | N12 | N13 | C09 | 0.0° | 0.2° |
| N12 | N11 | C10 | H1 | 180.0° | 179.6° |
| N12 | N11 | C10 | C09 | 0.2° | 0.3° |
| N12 | N11 | C10 | H10 | 179.8° | 179.8° |
| N13 | C09 | C10 | N11 | 0.1° | 0.4° |
| N13 | C09 | C08 | C10 | 178.6° | 179.6° |
| N13 | C09 | C08 | N07 | 134.6° | 84.5° |
| N13 | C09 | C08 | H8 | 15.2° | 155.5° |
| N13 | C09 | C08 | H9 | 106.0° | 35.4° |
| N13 | C09 | C10 | H10 | 179.9° | 179.6° |
| N11 | C10 | C09 | C08 | 178.7° | 179.9° |
| N11 | C10 | C09 | H10 | 180.0° | 179.9° |
| C09 | C08 | N07 | H8 | 119.4° | 120.0° |
| C09 | C08 | N07 | H9 | 119.4° | 120.0° |
| C09 | C08 | N07 | C05 | 159.6° | 180.0° |
| C09 | C08 | N07 | H7 | 20.4° | 0.0° |
| C09 | C08 | H8 | H9 | 121.8° | 120.1° |
| C08 | C09 | C10 | H10 | 1.3° | 0.0° |
| C10 | C09 | C08 | N07 | 44.0° | 95.0° |
| C09 | C10 | N11 | H1 | 179.9° | 179.9° |
| C10 | C09 | C08 | H8 | 163.4° | 24.9° |
| C10 | C09 | C08 | H9 | 75.4° | 145.0° |
| C08 | N07 | C05 | H7 | 180.0° | 180.0° |
| C08 | N07 | C05 | C04 | 1.0° | 180.0° |
| C08 | N07 | C05 | O06 | 179.6° | 0.0° |
| N07 | C08 | H8 | H9 | 121.8° | 120.0° |
| N07 | C05 | C04 | O06 | 178.5° | 180.0° |
| N07 | C05 | C04 | C02 | 121.8° | 180.0° |
| N07 | C05 | C04 | H5 | 116.9° | 60.0° |
| N07 | C05 | C04 | H6 | 0.6° | 60.0° |
| C05 | N07 | C08 | H8 | 81.0° | 60.0° |
| C05 | N07 | C08 | H9 | 40.2° | 60.0° |
| C05 | C04 | C02 | H5 | 121.3° | 120.0° |
| C05 | C04 | C02 | H6 | 121.2° | 120.0° |
| C05 | C04 | C02 | S03 | 152.8° | 65.0° |
| C05 | C04 | C02 | S01 | 36.3° | 175.0° |
| C05 | C04 | C02 | H3 | 82.4° | 55.0° |
| C05 | C04 | H5 | H6 | 116.0° | 120.0° |
| C04 | C05 | N07 | H7 | 179.0° | 0.1° |
| O06 | C05 | C04 | C02 | 59.7° | 0.0° |
| O06 | C05 | C04 | H5 | 61.6° | 120.0° |
| O06 | C05 | C04 | H6 | 179.1° | 120.0° |
| O06 | C05 | N07 | H7 | 0.4° | 180.0° |
| C04 | C02 | S03 | S01 | 119.6° | 120.0° |
| C04 | C02 | S03 | H3 | 126.5° | 120.1° |
| C04 | C02 | S01 | H3 | 120.7° | 120.0° |
| C04 | C02 | S01 | H2 | 11.2° | 180.0° |
| C04 | C02 | S03 | H4 | 180.0° | 60.0° |
| C02 | C04 | H5 | H6 | 116.0° | 120.1° |
| S03 | C02 | S01 | H3 | 113.5° | 120.0° |
| S03 | C02 | S01 | H2 | 137.0° | 60.0° |
| S03 | C02 | C04 | H5 | 31.5° | 55.0° |
| S03 | C02 | C04 | H6 | 85.9° | 175.0° |
| S01 | C02 | S03 | H4 | 60.4° | 60.0° |
| S01 | C02 | C04 | H5 | 84.9° | 65.0° |
| S01 | C02 | C04 | H6 | 157.6° | 55.0° |
| H1 | N11 | C10 | H10 | 0.2° | 0.1° |
| H2 | S01 | C02 | H3 | 109.4° | 60.0° |
| H3 | C02 | S03 | H4 | 53.5° | 180.0° |
| H3 | C02 | C04 | H5 | 156.3° | 175.0° |
| H3 | C02 | C04 | H6 | 38.8° | 65.0° |
| H7 | N07 | C08 | H8 | 99.0° | 120.0° |
| H7 | N07 | C08 | H9 | 139.8° | 120.0° |
