NT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| S12 | C08 | sing | 1.76Å | 1.73Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.38Å | |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| N02 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | S12 | 105.8° | 109.7° |
| C11 | C10 | C09 | 115.4° | 115.1° |
| C11 | C10 | H1 | 122.3° | 122.5° |
| C10 | C11 | H4 | 127.1° | 125.1° |
| C11 | S12 | C08 | 97.2° | 91.0° |
| S12 | C11 | H4 | 127.1° | 125.2° |
| C10 | C09 | C08 | 116.1° | 114.7° |
| C09 | C10 | H1 | 122.3° | 122.4° |
| C10 | C09 | H12 | 122.0° | 122.7° |
| C09 | C08 | S12 | 105.5° | 109.5° |
| C09 | C08 | C07 | 125.5° | 125.2° |
| C08 | C09 | H12 | 122.0° | 122.7° |
| S12 | C08 | C07 | 129.0° | 125.3° |
| C08 | C07 | C06 | 122.6° | 120.1° |
| C08 | C07 | C13 | 117.2° | 120.1° |
| C06 | C07 | C13 | 120.2° | 119.7° |
| C07 | C06 | C05 | 119.9° | 119.8° |
| C07 | C06 | H11 | 120.0° | 120.1° |
| C07 | C13 | C14 | 119.8° | 119.8° |
| C07 | C13 | H3 | 120.1° | 120.1° |
| C06 | C05 | C04 | 119.3° | 120.2° |
| C06 | C05 | H10 | 120.3° | 119.9° |
| C05 | C06 | H11 | 120.0° | 120.1° |
| C13 | C14 | C04 | 120.5° | 120.2° |
| C13 | C14 | H2 | 119.8° | 119.9° |
| C14 | C13 | H3 | 120.1° | 120.1° |
| C05 | C04 | C14 | 120.2° | 120.2° |
| C05 | C04 | C03 | 122.4° | 119.9° |
| C04 | C05 | H10 | 120.3° | 119.9° |
| C14 | C04 | C03 | 117.3° | 119.9° |
| C04 | C14 | H2 | 119.7° | 119.9° |
| C04 | C03 | N02 | 108.9° | 109.5° |
| C04 | C03 | H8 | 109.6° | 109.5° |
| C04 | C03 | H9 | 109.6° | 109.5° |
| C03 | N02 | C01 | 110.6° | 111.0° |
| N02 | C03 | H8 | 109.6° | 109.4° |
| N02 | C03 | H9 | 109.6° | 109.5° |
| C03 | N02 | H13 | 109.2° | 111.0° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| N02 | C01 | H7 | 109.4° | 109.5° |
| C01 | N02 | H13 | 109.2° | 111.0° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | S12 | H4 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.2° | 0.3° |
| C10 | C11 | S12 | C08 | 0.2° | 0.2° |
| C11 | C10 | C09 | H12 | 179.8° | 179.7° |
| S12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | S12 | C08 | C09 | 0.4° | 0.3° |
| C11 | S12 | C08 | C07 | 179.6° | 179.9° |
| S12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C10 | C09 | C08 | S12 | 0.4° | 0.4° |
| C10 | C09 | C08 | C07 | 179.6° | 180.0° |
| C09 | C10 | C11 | H4 | 179.9° | 180.0° |
| C09 | C08 | S12 | C07 | 179.2° | 179.6° |
| C09 | C08 | C07 | C06 | 157.0° | 180.0° |
| C09 | C08 | C07 | C13 | 21.9° | 0.8° |
| C08 | C09 | C10 | H1 | 179.8° | 180.0° |
| S12 | C08 | C07 | C06 | 22.1° | 0.4° |
| S12 | C08 | C07 | C13 | 159.0° | 179.7° |
| C08 | S12 | C11 | H4 | 179.7° | 179.8° |
| S12 | C08 | C09 | H12 | 179.6° | 179.6° |
| C08 | C07 | C06 | C13 | 178.8° | 179.2° |
| C08 | C07 | C06 | C05 | 179.4° | 180.0° |
| C08 | C07 | C13 | C14 | 179.1° | 179.7° |
| C08 | C07 | C13 | H3 | 0.8° | 0.2° |
| C08 | C07 | C06 | H11 | 0.7° | 0.5° |
| C07 | C08 | C09 | H12 | 0.4° | 0.0° |
| C07 | C06 | C05 | H11 | 180.0° | 179.5° |
| C06 | C07 | C13 | C14 | 0.2° | 0.4° |
| C07 | C06 | C05 | C04 | 0.3° | 0.5° |
| C06 | C07 | C13 | H3 | 179.7° | 179.5° |
| C07 | C06 | C05 | H10 | 179.6° | 179.4° |
| C13 | C07 | C06 | C05 | 0.5° | 0.7° |
| C07 | C13 | C14 | H3 | 180.0° | 179.9° |
| C07 | C13 | C14 | C04 | 0.3° | 0.1° |
| C07 | C13 | C14 | H2 | 179.7° | 179.7° |
| C13 | C07 | C06 | H11 | 179.5° | 179.7° |
| C06 | C05 | C04 | H10 | 180.0° | 179.9° |
| C06 | C05 | C04 | C14 | 0.2° | 0.0° |
| C06 | C05 | C04 | C03 | 179.4° | 180.0° |
| C13 | C14 | C04 | C05 | 0.5° | 0.3° |
| C13 | C14 | C04 | H2 | 180.0° | 179.6° |
| C13 | C14 | C04 | C03 | 179.8° | 179.7° |
| C05 | C04 | C14 | C03 | 179.3° | 179.9° |
| C05 | C04 | C03 | N02 | 164.9° | 90.0° |
| C05 | C04 | C14 | H2 | 179.5° | 180.0° |
| C05 | C04 | C03 | H8 | 45.0° | 30.0° |
| C05 | C04 | C03 | H9 | 75.2° | 150.0° |
| C04 | C05 | C06 | H11 | 179.7° | 180.0° |
| C14 | C04 | C03 | N02 | 14.4° | 90.0° |
| C04 | C14 | C13 | H3 | 179.8° | 180.0° |
| C14 | C04 | C03 | H8 | 134.3° | 150.0° |
| C14 | C04 | C03 | H9 | 105.5° | 30.0° |
| C14 | C04 | C05 | H10 | 179.9° | 180.0° |
| C04 | C03 | N02 | H8 | 119.9° | 120.0° |
| C04 | C03 | N02 | H9 | 119.9° | 120.0° |
| C04 | C03 | N02 | C01 | 138.7° | 180.0° |
| C03 | C04 | C14 | H2 | 0.2° | 0.1° |
| C04 | C03 | H8 | H9 | 120.2° | 120.0° |
| C03 | C04 | C05 | H10 | 0.6° | 0.1° |
| C04 | C03 | N02 | H13 | 101.1° | 56.1° |
| C03 | N02 | C01 | H13 | 120.2° | 124.0° |
| C03 | N02 | C01 | H5 | 180.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| C03 | N02 | C01 | H7 | 60.0° | 60.0° |
| N02 | C03 | H8 | H9 | 120.3° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 119.9° |
| N02 | C01 | H5 | H7 | 120.0° | 120.1° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 18.8° | 60.0° |
| C01 | N02 | C03 | H9 | 101.4° | 60.0° |
| H1 | C10 | C11 | H4 | 0.1° | 0.3° |
| H1 | C10 | C09 | H12 | 0.2° | 0.0° |
| H2 | C14 | C13 | H3 | 0.2° | 0.4° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | N02 | H13 | 59.8° | 56.1° |
| H6 | C01 | N02 | H13 | 179.9° | 176.0° |
| H7 | C01 | N02 | H13 | 60.1° | 64.0° |
| H8 | C03 | N02 | H13 | 139.0° | 176.0° |
| H9 | C03 | N02 | H13 | 18.8° | 63.9° |
| H10 | C05 | C06 | H11 | 0.3° | 0.1° |
