OJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| N05 | C06 | doub | 1.31Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C06 | C08 | sing | 1.51Å | 1.54Å | |
| C06 | N07 | sing | 1.35Å | 1.31Å | Aromatic |
| N12 | C11 | sing | 1.46Å | 1.44Å | |
| N12 | C13 | sing | 1.35Å | 1.43Å | |
| C03 | N07 | sing | 1.37Å | 1.32Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O01 | C02 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | O21 | doub | 1.21Å | 1.18Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| N07 | H11 | sing | 0.97Å | 1.00Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N05 | C06 | 106.5° | 109.3° |
| N05 | C04 | C03 | 107.3° | 108.1° |
| N05 | C04 | H9 | 126.3° | 126.0° |
| N05 | C06 | C08 | 127.2° | 125.7° |
| N05 | C06 | N07 | 110.0° | 108.7° |
| C10 | C09 | C08 | 114.9° | 109.5° |
| C09 | C10 | C11 | 115.0° | 109.5° |
| C09 | C10 | H1 | 108.1° | 109.5° |
| C09 | C10 | H2 | 108.1° | 109.5° |
| C10 | C09 | H14 | 108.1° | 109.4° |
| C10 | C09 | H15 | 108.1° | 109.5° |
| C09 | C08 | C06 | 114.6° | 109.5° |
| C09 | C08 | H12 | 108.2° | 109.5° |
| C09 | C08 | H13 | 108.2° | 109.5° |
| C08 | C09 | H14 | 108.1° | 109.5° |
| C08 | C09 | H15 | 108.1° | 109.5° |
| C04 | C03 | N07 | 106.6° | 106.8° |
| C04 | C03 | C02 | 128.5° | 126.7° |
| C03 | C04 | H9 | 126.3° | 125.9° |
| C10 | C11 | N12 | 111.0° | 109.5° |
| C11 | C10 | H1 | 108.1° | 109.4° |
| C11 | C10 | H2 | 108.1° | 109.4° |
| C10 | C11 | H16 | 109.1° | 109.4° |
| C10 | C11 | H17 | 109.1° | 109.4° |
| C08 | C06 | N07 | 122.8° | 125.6° |
| C06 | C08 | H12 | 108.2° | 109.4° |
| C06 | C08 | H13 | 108.2° | 109.5° |
| C06 | N07 | C03 | 109.5° | 107.2° |
| C06 | N07 | H11 | 125.2° | 126.4° |
| C11 | N12 | C13 | 122.2° | 120.0° |
| C11 | N12 | H3 | 118.9° | 120.0° |
| N12 | C11 | H16 | 109.1° | 109.5° |
| N12 | C11 | H17 | 109.1° | 109.5° |
| N12 | C13 | C14 | 118.1° | 120.0° |
| N12 | C13 | O21 | 122.0° | 120.0° |
| C13 | N12 | H3 | 118.9° | 120.0° |
| N07 | C03 | C02 | 124.9° | 126.6° |
| C03 | N07 | H11 | 125.2° | 126.4° |
| C03 | C02 | O01 | 112.5° | 109.5° |
| C03 | C02 | H7 | 108.7° | 109.5° |
| C03 | C02 | H8 | 108.7° | 109.5° |
| C02 | O01 | H6 | 109.5° | 114.0° |
| O01 | C02 | H7 | 108.7° | 109.4° |
| O01 | C02 | H8 | 108.7° | 109.5° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H4 | 120.6° | 120.0° |
| C17 | C16 | H20 | 119.8° | 120.0° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C16 | C15 | C20 | 120.8° | 120.0° |
| C15 | C16 | H20 | 119.8° | 120.0° |
| C13 | C14 | C15 | 107.8° | 109.5° |
| C14 | C13 | O21 | 119.9° | 120.0° |
| C13 | C14 | H18 | 109.9° | 109.5° |
| C13 | C14 | H19 | 109.9° | 109.4° |
| C14 | C15 | C20 | 120.5° | 120.0° |
| C15 | C14 | H18 | 109.9° | 109.4° |
| C15 | C14 | H19 | 109.9° | 109.5° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H4 | 120.6° | 120.0° |
| C17 | C18 | H21 | 119.5° | 120.0° |
| C15 | C20 | C19 | 118.6° | 120.0° |
| C15 | C20 | H5 | 120.7° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | H21 | 119.6° | 120.0° |
| C18 | C19 | H22 | 119.8° | 120.0° |
| C19 | C20 | H5 | 120.7° | 120.0° |
| C20 | C19 | H22 | 119.7° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | C03 | H9 | 180.0° | 179.9° |
| C04 | N05 | C06 | C08 | 178.8° | 179.9° |
| C04 | N05 | C06 | N07 | 0.4° | 0.1° |
| N05 | C04 | C03 | N07 | 0.4° | 0.0° |
| N05 | C04 | C03 | C02 | 179.3° | 179.8° |
| N05 | C06 | C08 | C09 | 29.2° | 54.9° |
| C06 | N05 | C04 | C03 | 0.0° | 0.0° |
| N05 | C06 | C08 | N07 | 179.1° | 179.9° |
| N05 | C06 | N07 | C03 | 0.7° | 0.1° |
| C06 | N05 | C04 | H9 | 180.0° | 180.0° |
| N05 | C06 | N07 | H11 | 179.3° | 179.7° |
| N05 | C06 | C08 | H12 | 91.5° | 65.1° |
| N05 | C06 | C08 | H13 | 150.0° | 174.9° |
| C10 | C09 | C08 | H14 | 120.8° | 120.0° |
| C10 | C09 | C08 | H15 | 120.8° | 120.0° |
| C09 | C10 | C11 | H1 | 120.8° | 120.1° |
| C09 | C10 | C11 | H2 | 120.8° | 120.0° |
| C10 | C09 | C08 | C06 | 177.2° | 180.0° |
| C09 | C10 | C11 | N12 | 68.0° | 180.0° |
| C09 | C10 | H1 | H2 | 117.5° | 120.0° |
| C10 | C09 | C08 | H12 | 62.1° | 60.0° |
| C10 | C09 | C08 | H13 | 56.4° | 60.0° |
| C10 | C09 | H14 | H15 | 117.5° | 119.9° |
| C09 | C10 | C11 | H16 | 52.2° | 59.9° |
| C09 | C10 | C11 | H17 | 171.7° | 60.0° |
| C08 | C09 | C10 | C11 | 58.1° | 180.0° |
| C09 | C08 | C06 | H12 | 120.8° | 120.0° |
| C09 | C08 | C06 | H13 | 120.8° | 120.0° |
| C09 | C08 | C06 | N07 | 151.7° | 124.9° |
| C08 | C09 | C10 | H1 | 62.7° | 60.0° |
| C08 | C09 | C10 | H2 | 178.9° | 60.0° |
| C09 | C08 | H12 | H13 | 117.7° | 120.0° |
| C08 | C09 | H14 | H15 | 117.5° | 120.0° |
| C04 | C03 | N07 | C06 | 0.7° | 0.0° |
| C04 | C03 | N07 | C02 | 178.9° | 179.8° |
| C04 | C03 | C02 | O01 | 8.9° | 0.3° |
| C04 | C03 | C02 | H7 | 111.6° | 119.6° |
| C04 | C03 | C02 | H8 | 129.3° | 120.3° |
| C04 | C03 | N07 | H11 | 179.3° | 179.7° |
| C10 | C11 | N12 | H16 | 120.2° | 120.0° |
| C10 | C11 | N12 | H17 | 120.2° | 120.0° |
| C10 | C11 | N12 | C13 | 125.0° | 180.0° |
| C11 | C10 | H1 | H2 | 117.5° | 119.9° |
| C10 | C11 | N12 | H3 | 55.0° | 0.0° |
| C11 | C10 | C09 | H14 | 62.6° | 60.0° |
| C11 | C10 | C09 | H15 | 178.9° | 60.0° |
| C10 | C11 | H16 | H17 | 119.3° | 119.9° |
| C08 | C06 | N07 | C03 | 178.5° | 179.9° |
| C08 | C06 | N07 | H11 | 1.5° | 0.4° |
| C06 | C08 | H12 | H13 | 117.7° | 120.0° |
| C06 | C08 | C09 | H14 | 56.4° | 60.0° |
| C06 | C08 | C09 | H15 | 62.1° | 60.0° |
| C06 | N07 | C03 | H11 | 180.0° | 179.6° |
| C06 | N07 | C03 | C02 | 179.6° | 179.7° |
| N07 | C06 | C08 | H12 | 87.6° | 115.1° |
| N07 | C06 | C08 | H13 | 30.9° | 4.9° |
| C11 | N12 | C13 | H3 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 178.3° | 180.0° |
| C11 | N12 | C13 | O21 | 1.5° | 0.0° |
| N12 | C11 | C10 | H1 | 171.1° | 60.0° |
| N12 | C11 | C10 | H2 | 52.8° | 60.0° |
| N12 | C11 | H16 | H17 | 119.3° | 120.1° |
| N12 | C13 | C14 | O21 | 179.8° | 179.9° |
| N12 | C13 | C14 | C15 | 87.4° | 180.0° |
| C13 | N12 | C11 | H16 | 4.8° | 60.0° |
| C13 | N12 | C11 | H17 | 114.8° | 60.0° |
| N12 | C13 | C14 | H18 | 32.4° | 60.0° |
| N12 | C13 | C14 | H19 | 152.9° | 60.0° |
| N07 | C03 | C02 | O01 | 169.8° | 180.0° |
| N07 | C03 | C02 | H7 | 69.7° | 60.1° |
| N07 | C03 | C02 | H8 | 49.4° | 60.0° |
| N07 | C03 | C04 | H9 | 179.6° | 179.9° |
| C03 | C02 | O01 | H7 | 120.5° | 120.0° |
| C03 | C02 | O01 | H8 | 120.4° | 120.0° |
| C03 | C02 | O01 | H6 | 180.0° | 180.0° |
| C03 | C02 | H7 | H8 | 118.6° | 120.1° |
| C02 | C03 | C04 | H9 | 0.7° | 0.3° |
| C02 | C03 | N07 | H11 | 0.4° | 0.1° |
| O01 | C02 | H7 | H8 | 118.6° | 120.0° |
| C17 | C16 | C15 | H20 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 179.8° | 179.7° |
| C16 | C17 | C18 | H4 | 180.0° | 179.2° |
| C17 | C16 | C15 | C20 | 2.1° | 0.1° |
| C16 | C17 | C18 | C19 | 2.2° | 0.8° |
| C16 | C17 | C18 | H21 | 177.8° | 179.1° |
| C16 | C15 | C14 | C13 | 85.0° | 89.6° |
| C16 | C15 | C14 | C20 | 178.0° | 179.6° |
| C15 | C16 | C17 | C18 | 2.4° | 0.4° |
| C16 | C15 | C20 | C19 | 1.6° | 0.4° |
| C15 | C16 | C17 | H4 | 177.7° | 179.7° |
| C16 | C15 | C20 | H5 | 178.4° | 179.7° |
| C16 | C15 | C14 | H18 | 34.8° | 150.3° |
| C16 | C15 | C14 | H19 | 155.2° | 30.3° |
| C13 | C14 | C15 | H18 | 119.8° | 120.0° |
| C13 | C14 | C15 | H19 | 119.8° | 120.0° |
| C13 | C14 | C15 | C20 | 93.0° | 90.0° |
| C14 | C13 | N12 | H3 | 1.7° | 0.0° |
| C13 | C14 | H18 | H19 | 120.7° | 120.0° |
| C15 | C14 | C13 | O21 | 92.4° | 0.0° |
| C14 | C15 | C20 | C19 | 179.6° | 180.0° |
| C14 | C15 | C20 | H5 | 0.4° | 0.1° |
| C15 | C14 | H18 | H19 | 120.8° | 120.0° |
| C14 | C15 | C16 | H20 | 0.2° | 0.4° |
| O21 | C13 | N12 | H3 | 178.5° | 179.9° |
| O21 | C13 | C14 | H18 | 147.8° | 120.0° |
| O21 | C13 | C14 | H19 | 27.3° | 120.0° |
| C17 | C18 | C19 | H21 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.7° | 0.5° |
| C18 | C17 | C16 | H20 | 177.6° | 179.4° |
| C17 | C18 | C19 | H22 | 178.3° | 179.4° |
| C15 | C20 | C19 | C18 | 1.4° | 0.0° |
| C15 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C15 | C14 | H18 | 147.2° | 30.1° |
| C20 | C15 | C14 | H19 | 26.7° | 150.1° |
| C20 | C15 | C16 | H20 | 177.8° | 180.0° |
| C15 | C20 | C19 | H22 | 178.6° | 180.0° |
| C18 | C19 | C20 | H22 | 180.0° | 179.9° |
| C19 | C18 | C17 | H4 | 177.9° | 180.0° |
| C18 | C19 | C20 | H5 | 178.6° | 180.0° |
| C20 | C19 | C18 | H21 | 178.3° | 179.4° |
| H1 | C10 | C09 | H14 | 176.5° | 60.0° |
| H1 | C10 | C09 | H15 | 58.1° | 180.0° |
| H1 | C10 | C11 | H16 | 68.6° | 180.0° |
| H1 | C10 | C11 | H17 | 50.9° | 60.1° |
| H2 | C10 | C09 | H14 | 58.1° | 179.9° |
| H2 | C10 | C09 | H15 | 60.3° | 60.0° |
| H2 | C10 | C11 | H16 | 173.0° | 60.0° |
| H2 | C10 | C11 | H17 | 67.5° | 180.0° |
| H3 | N12 | C11 | H16 | 175.2° | 120.0° |
| H3 | N12 | C11 | H17 | 65.2° | 120.0° |
| H4 | C17 | C16 | H20 | 2.3° | 0.2° |
| H4 | C17 | C18 | H21 | 2.1° | 0.1° |
| H5 | C20 | C19 | H22 | 1.4° | 0.1° |
| H6 | O01 | C02 | H7 | 59.5° | 60.0° |
| H6 | O01 | C02 | H8 | 59.6° | 60.0° |
| H12 | C08 | C09 | H14 | 177.1° | 60.0° |
| H12 | C08 | C09 | H15 | 58.7° | 180.0° |
| H13 | C08 | C09 | H14 | 64.4° | 180.0° |
| H13 | C08 | C09 | H15 | 177.2° | 60.0° |
| H21 | C18 | C19 | H22 | 1.7° | 0.7° |
