3WW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | N6 | sing | 1.32Å | 1.38Å | Aromatic |
| C39 | C38 | doub | 1.34Å | 1.34Å | Aromatic |
| N6 | C32 | doub | 1.29Å | 1.30Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C38 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C32 | C29 | sing | 1.51Å | 1.56Å | |
| C32 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C29 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.08Å | 1.08Å | |
| C34 | H58 | sing | 1.08Å | 1.08Å | |
| C35 | H59 | sing | 1.08Å | 1.08Å | |
| C36 | H60 | sing | 1.08Å | 1.08Å | |
| C37 | H61 | sing | 1.08Å | 1.08Å | |
| C38 | H62 | sing | 1.08Å | 1.08Å | |
| C39 | H63 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C39 | C38 | 116.2° | 114.5° |
| C39 | N6 | C32 | 110.2° | 117.1° |
| N6 | C39 | H63 | 121.9° | 122.8° |
| C39 | C38 | S1 | 110.0° | 107.9° |
| C39 | C38 | H62 | 125.0° | 126.0° |
| C38 | C39 | H63 | 121.9° | 122.7° |
| N6 | C32 | C29 | 119.2° | 124.9° |
| N6 | C32 | S1 | 114.2° | 110.2° |
| C35 | C36 | C37 | 120.1° | 120.0° |
| C36 | C35 | C34 | 119.7° | 120.0° |
| C36 | C35 | H59 | 120.1° | 120.0° |
| C35 | C36 | H60 | 119.9° | 120.0° |
| C36 | C37 | C31 | 120.9° | 120.0° |
| C37 | C36 | H60 | 119.9° | 120.0° |
| C36 | C37 | H61 | 119.6° | 120.0° |
| C35 | C34 | C33 | 120.2° | 120.0° |
| C35 | C34 | H58 | 119.9° | 120.0° |
| C34 | C35 | H59 | 120.2° | 119.9° |
| C37 | C31 | C33 | 118.3° | 120.0° |
| C37 | C31 | C30 | 121.0° | 120.0° |
| C31 | C37 | H61 | 119.5° | 120.0° |
| C34 | C33 | C31 | 120.8° | 120.0° |
| C34 | C33 | H57 | 119.6° | 120.0° |
| C33 | C34 | H58 | 119.9° | 120.0° |
| C33 | C31 | C30 | 120.6° | 120.0° |
| C31 | C33 | H57 | 119.6° | 120.0° |
| C31 | C30 | C29 | 113.4° | 109.5° |
| C31 | C30 | H55 | 108.5° | 109.5° |
| C31 | C30 | H56 | 108.5° | 109.5° |
| C30 | C29 | C32 | 115.7° | 109.4° |
| C30 | C29 | N2 | 113.9° | 109.5° |
| C30 | C29 | H54 | 102.0° | 109.5° |
| C29 | C30 | H55 | 108.5° | 109.4° |
| C29 | C30 | H56 | 108.5° | 109.4° |
| C38 | S1 | C32 | 89.3° | 90.3° |
| S1 | C38 | H62 | 124.9° | 126.0° |
| C29 | C32 | S1 | 126.6° | 124.9° |
| C32 | C29 | N2 | 117.6° | 109.4° |
| C32 | C29 | H54 | 101.7° | 109.5° |
| C29 | N2 | H10 | 109.5° | 111.0° |
| N2 | C29 | H54 | 102.5° | 109.5° |
| C29 | N2 | H2 | 109.5° | 111.0° |
| H10 | N2 | H2 | 109.5° | 111.0° |
| H55 | C30 | H56 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C39 | C38 | H63 | 180.0° | 180.0° |
| N6 | C39 | C38 | S1 | 0.1° | 0.0° |
| C39 | N6 | C32 | C29 | 178.5° | 180.0° |
| C39 | N6 | C32 | S1 | 0.5° | 0.0° |
| N6 | C39 | C38 | H62 | 179.9° | 179.9° |
| C38 | C39 | N6 | C32 | 0.2° | 0.0° |
| C39 | C38 | S1 | H62 | 180.0° | 180.0° |
| C39 | C38 | S1 | C32 | 0.3° | 0.0° |
| N6 | C32 | C29 | C30 | 124.3° | 105.0° |
| N6 | C32 | S1 | C38 | 0.5° | 0.0° |
| N6 | C32 | C29 | S1 | 178.9° | 180.0° |
| N6 | C32 | C29 | N2 | 96.3° | 135.0° |
| N6 | C32 | C29 | H54 | 14.7° | 15.0° |
| C32 | N6 | C39 | H63 | 179.7° | 180.0° |
| C35 | C36 | C37 | H60 | 180.0° | 179.7° |
| C36 | C35 | C34 | H59 | 180.0° | 180.0° |
| C35 | C36 | C37 | C31 | 1.0° | 0.6° |
| C36 | C35 | C34 | C33 | 0.8° | 0.0° |
| C36 | C35 | C34 | H58 | 179.2° | 180.0° |
| C35 | C36 | C37 | H61 | 178.9° | 180.0° |
| C37 | C36 | C35 | C34 | 0.4° | 0.3° |
| C36 | C37 | C31 | H61 | 180.0° | 179.4° |
| C36 | C37 | C31 | C33 | 2.1° | 0.6° |
| C36 | C37 | C31 | C30 | 174.5° | 179.7° |
| C37 | C36 | C35 | H59 | 179.6° | 179.7° |
| C35 | C34 | C33 | H58 | 180.0° | 180.0° |
| C35 | C34 | C33 | C31 | 0.3° | 0.0° |
| C35 | C34 | C33 | H57 | 179.7° | 179.9° |
| C34 | C35 | C36 | H60 | 179.6° | 180.0° |
| C37 | C31 | C33 | C34 | 1.7° | 0.3° |
| C37 | C31 | C33 | C30 | 176.6° | 179.7° |
| C37 | C31 | C30 | C29 | 11.7° | 90.3° |
| C37 | C31 | C30 | H55 | 108.9° | 149.8° |
| C37 | C31 | C30 | H56 | 132.3° | 29.7° |
| C37 | C31 | C33 | H57 | 178.3° | 179.8° |
| C31 | C37 | C36 | H60 | 178.9° | 179.7° |
| C34 | C33 | C31 | H57 | 180.0° | 179.9° |
| C34 | C33 | C31 | C30 | 174.9° | 180.0° |
| C33 | C34 | C35 | H59 | 179.2° | 180.0° |
| C33 | C31 | C30 | C29 | 164.8° | 90.0° |
| C33 | C31 | C30 | H55 | 74.6° | 29.9° |
| C33 | C31 | C30 | H56 | 44.2° | 150.0° |
| C31 | C33 | C34 | H58 | 179.7° | 180.0° |
| C33 | C31 | C37 | H61 | 177.9° | 180.0° |
| C31 | C30 | C29 | H55 | 120.6° | 120.0° |
| C31 | C30 | C29 | H56 | 120.6° | 120.0° |
| C31 | C30 | C29 | C32 | 163.0° | 175.0° |
| C31 | C30 | C29 | N2 | 56.1° | 65.0° |
| C31 | C30 | C29 | H54 | 53.6° | 55.0° |
| C31 | C30 | H55 | H56 | 118.2° | 120.1° |
| C30 | C31 | C33 | H57 | 5.2° | 0.1° |
| C30 | C31 | C37 | H61 | 5.5° | 0.3° |
| C30 | C29 | C32 | N2 | 139.4° | 120.0° |
| C30 | C29 | C32 | H54 | 109.6° | 120.0° |
| C30 | C29 | C32 | S1 | 56.9° | 75.0° |
| C30 | C29 | N2 | H54 | 109.3° | 120.0° |
| C30 | C29 | N2 | H10 | 180.0° | 176.0° |
| C29 | C30 | H55 | H56 | 118.2° | 120.0° |
| C30 | C29 | N2 | H2 | 60.0° | 60.0° |
| C38 | S1 | C32 | C29 | 178.4° | 180.0° |
| S1 | C38 | C39 | H63 | 179.9° | 180.0° |
| C32 | C29 | N2 | H54 | 110.6° | 120.0° |
| C32 | C29 | N2 | H10 | 39.9° | 64.0° |
| C32 | C29 | C30 | H55 | 42.4° | 65.0° |
| C32 | C29 | C30 | H56 | 76.4° | 55.0° |
| C32 | C29 | N2 | H2 | 80.1° | 60.0° |
| S1 | C32 | C29 | N2 | 82.5° | 45.0° |
| S1 | C32 | C29 | H54 | 166.4° | 165.0° |
| C32 | S1 | C38 | H62 | 179.7° | 179.9° |
| C29 | N2 | H10 | H2 | 120.0° | 124.0° |
| N2 | C29 | C30 | H55 | 176.7° | 55.0° |
| N2 | C29 | C30 | H56 | 64.5° | 174.9° |
| H10 | N2 | C29 | H54 | 70.7° | 56.0° |
| H54 | C29 | C30 | H55 | 67.0° | 175.0° |
| H54 | C29 | C30 | H56 | 174.2° | 65.0° |
| H54 | C29 | N2 | H2 | 169.3° | 180.0° |
| H57 | C33 | C34 | H58 | 0.3° | 0.1° |
| H58 | C34 | C35 | H59 | 0.8° | 0.0° |
| H59 | C35 | C36 | H60 | 0.4° | 0.0° |
| H60 | C36 | C37 | H61 | 1.1° | 0.3° |
| H62 | C38 | C39 | H63 | 0.1° | 0.0° |
