O6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C14 | sing | 1.47Å | 1.48Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.3° | 120.8° |
| C07 | C04 | C05 | 120.1° | 120.8° |
| C04 | C07 | H8 | 109.5° | 109.5° |
| C04 | C07 | H9 | 109.4° | 109.5° |
| C04 | C07 | H10 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.5° | 118.5° |
| C04 | C03 | C02 | 119.3° | 119.1° |
| C04 | C03 | H6 | 120.3° | 120.4° |
| C04 | C05 | C06 | 119.5° | 119.4° |
| C04 | C05 | H7 | 120.3° | 120.3° |
| C03 | C02 | N02 | 120.4° | 119.7° |
| C03 | C02 | N01 | 120.0° | 120.6° |
| C02 | C03 | H6 | 120.4° | 120.5° |
| C05 | C06 | N01 | 119.8° | 120.9° |
| C05 | C06 | C08 | 120.0° | 119.6° |
| C06 | C05 | H7 | 120.3° | 120.3° |
| N02 | C02 | N01 | 119.7° | 119.7° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.5° | 120.0° |
| C02 | N01 | C06 | 122.0° | 121.6° |
| N01 | C06 | C08 | 120.2° | 119.6° |
| C06 | C08 | C09 | 112.9° | 109.5° |
| C06 | C08 | H11 | 108.6° | 109.5° |
| C06 | C08 | H12 | 108.6° | 109.4° |
| C08 | C09 | C10 | 110.8° | 109.5° |
| C09 | C08 | H11 | 108.6° | 109.5° |
| C09 | C08 | H12 | 108.6° | 109.5° |
| C08 | C09 | H13 | 109.1° | 109.5° |
| C08 | C09 | H14 | 109.1° | 109.5° |
| C09 | C10 | C11 | 112.5° | 109.5° |
| C10 | C09 | H13 | 109.1° | 109.4° |
| C10 | C09 | H14 | 109.1° | 109.5° |
| C09 | C10 | H15 | 108.7° | 109.4° |
| C09 | C10 | H16 | 108.7° | 109.4° |
| C13 | N12 | C11 | 108.2° | 111.0° |
| C13 | N12 | C14 | 109.5° | 111.0° |
| N12 | C13 | H17 | 109.5° | 109.5° |
| N12 | C13 | H18 | 109.5° | 109.5° |
| N12 | C13 | H19 | 109.5° | 109.4° |
| C10 | C11 | N12 | 114.0° | 109.5° |
| C10 | C11 | H1 | 108.3° | 109.5° |
| C10 | C11 | H2 | 108.3° | 109.4° |
| C11 | C10 | H15 | 108.7° | 109.4° |
| C11 | C10 | H16 | 108.7° | 109.5° |
| C11 | N12 | C14 | 112.1° | 111.0° |
| N12 | C11 | H1 | 108.3° | 109.5° |
| N12 | C11 | H2 | 108.3° | 109.4° |
| N12 | C14 | H3 | 109.5° | 109.5° |
| N12 | C14 | H4 | 109.4° | 109.5° |
| N12 | C14 | H5 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.4° | 109.5° |
| H8 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | N02 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.8° | 179.9° |
| C07 | C04 | C03 | C02 | 179.8° | 180.0° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | H6 | 0.2° | 0.0° |
| C07 | C04 | C05 | H7 | 0.1° | 0.1° |
| C04 | C07 | H8 | H9 | 120.0° | 120.0° |
| C04 | C07 | H8 | H10 | 120.0° | 120.0° |
| C04 | C07 | H9 | H10 | 120.0° | 120.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | C02 | N02 | 179.8° | 180.0° |
| C04 | C03 | C02 | N01 | 0.8° | 0.3° |
| C03 | C04 | C05 | H7 | 179.6° | 180.0° |
| C03 | C04 | C07 | H8 | 90.1° | 89.9° |
| C03 | C04 | C07 | H9 | 149.9° | 150.0° |
| C03 | C04 | C07 | H10 | 29.9° | 30.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 0.1° | 0.3° |
| C04 | C05 | C06 | C08 | 179.8° | 179.9° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C05 | C04 | C07 | H8 | 90.1° | 90.0° |
| C05 | C04 | C07 | H9 | 29.9° | 30.1° |
| C05 | C04 | C07 | H10 | 149.9° | 150.0° |
| C03 | C02 | N02 | N01 | 179.0° | 179.7° |
| C03 | C02 | N01 | C06 | 1.3° | 0.6° |
| C03 | C02 | N02 | H20 | 179.0° | 179.8° |
| C03 | C02 | N02 | H21 | 59.0° | 0.3° |
| C05 | C06 | N01 | C02 | 0.9° | 0.6° |
| C05 | C06 | N01 | C08 | 179.8° | 179.7° |
| C05 | C06 | C08 | C09 | 92.7° | 125.0° |
| C05 | C06 | C08 | H11 | 146.8° | 115.0° |
| C05 | C06 | C08 | H12 | 27.8° | 5.0° |
| N02 | C02 | N01 | C06 | 179.7° | 179.7° |
| N02 | C02 | C03 | H6 | 0.2° | 0.0° |
| C02 | N02 | H20 | H21 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 178.9° | 179.7° |
| N01 | C02 | C03 | H6 | 179.2° | 179.7° |
| N01 | C02 | N02 | H20 | 0.0° | 0.1° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| N01 | C06 | C08 | C09 | 87.5° | 54.7° |
| N01 | C06 | C05 | H7 | 179.9° | 179.8° |
| N01 | C06 | C08 | H11 | 33.1° | 65.3° |
| N01 | C06 | C08 | H12 | 152.0° | 174.7° |
| C06 | C08 | C09 | H11 | 120.5° | 120.0° |
| C06 | C08 | C09 | H12 | 120.5° | 120.0° |
| C06 | C08 | C09 | C10 | 175.4° | 180.0° |
| C08 | C06 | C05 | H7 | 0.3° | 0.0° |
| C06 | C08 | H11 | H12 | 118.4° | 120.0° |
| C06 | C08 | C09 | H13 | 55.2° | 60.0° |
| C06 | C08 | C09 | H14 | 64.4° | 60.0° |
| C08 | C09 | C10 | H13 | 120.2° | 120.0° |
| C08 | C09 | C10 | H14 | 120.2° | 120.1° |
| C08 | C09 | C10 | C11 | 63.6° | 179.9° |
| C09 | C08 | H11 | H12 | 118.4° | 120.0° |
| C08 | C09 | H13 | H14 | 119.4° | 120.1° |
| C08 | C09 | C10 | H15 | 175.9° | 60.0° |
| C08 | C09 | C10 | H16 | 56.8° | 60.0° |
| C09 | C10 | C11 | H15 | 120.5° | 120.0° |
| C09 | C10 | C11 | H16 | 120.5° | 120.0° |
| C09 | C10 | C11 | N12 | 167.6° | 180.0° |
| C09 | C10 | C11 | H1 | 71.7° | 60.0° |
| C09 | C10 | C11 | H2 | 46.9° | 60.0° |
| C10 | C09 | C08 | H11 | 64.1° | 60.0° |
| C10 | C09 | C08 | H12 | 54.9° | 60.0° |
| C10 | C09 | H13 | H14 | 119.4° | 119.9° |
| C09 | C10 | H15 | H16 | 118.6° | 119.9° |
| C13 | N12 | C11 | C10 | 140.3° | 170.0° |
| C13 | N12 | C11 | C14 | 120.8° | 124.0° |
| C13 | N12 | C11 | H1 | 99.1° | 70.0° |
| C13 | N12 | C11 | H2 | 19.6° | 50.0° |
| C13 | N12 | C14 | H3 | 180.0° | 64.0° |
| C13 | N12 | C14 | H4 | 60.0° | 56.0° |
| C13 | N12 | C14 | H5 | 60.0° | 176.0° |
| N12 | C13 | H17 | H18 | 120.0° | 120.0° |
| N12 | C13 | H17 | H19 | 120.0° | 120.0° |
| N12 | C13 | H18 | H19 | 120.0° | 120.0° |
| C10 | C11 | N12 | H1 | 120.7° | 120.0° |
| C10 | C11 | N12 | H2 | 120.7° | 119.9° |
| C10 | C11 | N12 | C14 | 19.4° | 66.1° |
| C10 | C11 | H1 | H2 | 117.9° | 120.0° |
| C11 | C10 | C09 | H13 | 56.6° | 59.9° |
| C11 | C10 | C09 | H14 | 176.2° | 60.0° |
| C11 | C10 | H15 | H16 | 118.6° | 120.1° |
| N12 | C11 | H1 | H2 | 117.9° | 120.0° |
| C11 | N12 | C14 | H3 | 59.9° | 60.0° |
| C11 | N12 | C14 | H4 | 179.9° | 180.0° |
| C11 | N12 | C14 | H5 | 60.1° | 60.0° |
| N12 | C11 | C10 | H15 | 47.2° | 60.1° |
| N12 | C11 | C10 | H16 | 71.9° | 60.0° |
| C11 | N12 | C13 | H17 | 180.0° | 60.0° |
| C11 | N12 | C13 | H18 | 60.0° | 180.0° |
| C11 | N12 | C13 | H19 | 60.0° | 60.0° |
| C14 | N12 | C11 | H1 | 140.1° | 54.0° |
| C14 | N12 | C11 | H2 | 101.3° | 174.0° |
| N12 | C14 | H3 | H4 | 120.0° | 120.0° |
| N12 | C14 | H3 | H5 | 120.0° | 120.0° |
| N12 | C14 | H4 | H5 | 120.0° | 120.0° |
| C14 | N12 | C13 | H17 | 57.5° | 176.0° |
| C14 | N12 | C13 | H18 | 177.5° | 56.0° |
| C14 | N12 | C13 | H19 | 62.5° | 64.0° |
| H1 | C11 | C10 | H15 | 167.9° | 60.0° |
| H1 | C11 | C10 | H16 | 48.8° | 180.0° |
| H2 | C11 | C10 | H15 | 73.5° | NaN° |
| H2 | C11 | C10 | H16 | 167.4° | 60.0° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H8 | C07 | H9 | H10 | 120.0° | 120.0° |
| H11 | C08 | C09 | H13 | 175.7° | 180.0° |
| H11 | C08 | C09 | H14 | 56.1° | 60.0° |
| H12 | C08 | C09 | H13 | 65.4° | 60.0° |
| H12 | C08 | C09 | H14 | 175.1° | 180.0° |
| H13 | C09 | C10 | H15 | 63.9° | 60.0° |
| H13 | C09 | C10 | H16 | 177.0° | 180.0° |
| H14 | C09 | C10 | H15 | 55.7° | 179.9° |
| H14 | C09 | C10 | H16 | 63.4° | 60.1° |
| H17 | C13 | H18 | H19 | 120.0° | 120.0° |
