OU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| N28 | C27 | sing | 1.47Å | 1.47Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | O29 | sing | 1.36Å | 1.37Å | |
| O29 | C30 | sing | 1.43Å | 1.42Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å | |
| N28 | H22 | sing | 1.01Å | 1.00Å | |
| N28 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 120.8° | 120.8° |
| C11 | C04 | C05 | 119.5° | 120.9° |
| C04 | C11 | H5 | 109.5° | 109.4° |
| C04 | C11 | H6 | 109.5° | 109.4° |
| C04 | C11 | H7 | 109.4° | 109.5° |
| C03 | C04 | C05 | 119.6° | 118.3° |
| C04 | C03 | C02 | 118.6° | 119.9° |
| C04 | C03 | H1 | 120.7° | 120.0° |
| C04 | C05 | C06 | 119.3° | 121.0° |
| C04 | C05 | C10 | 120.4° | 119.1° |
| C03 | C02 | N02 | 118.9° | 119.3° |
| C03 | C02 | N01 | 120.9° | 121.5° |
| C02 | C03 | H1 | 120.7° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C06 | C05 | C10 | 120.3° | 119.9° |
| C05 | C06 | H2 | 119.9° | 120.0° |
| C06 | C07 | C08 | 119.7° | 120.8° |
| C07 | C06 | H2 | 119.9° | 120.1° |
| C06 | C07 | H3 | 120.2° | 119.6° |
| C05 | C10 | N01 | 119.8° | 119.9° |
| C05 | C10 | C09 | 119.5° | 119.2° |
| C07 | C08 | C09 | 120.5° | 120.6° |
| C07 | C08 | C21 | 119.3° | 119.7° |
| C08 | C07 | H3 | 120.2° | 119.6° |
| N02 | C02 | N01 | 120.1° | 119.2° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.5° | 120.0° |
| C02 | N01 | C10 | 120.6° | 121.3° |
| N01 | C10 | C09 | 120.7° | 120.9° |
| C10 | C09 | C08 | 119.9° | 119.6° |
| C10 | C09 | H4 | 120.1° | 120.2° |
| C09 | C08 | C21 | 120.0° | 119.7° |
| C08 | C09 | H4 | 120.0° | 120.2° |
| C08 | C21 | C26 | 113.5° | 120.1° |
| C08 | C21 | C22 | 126.6° | 120.1° |
| C26 | C21 | C22 | 119.7° | 119.8° |
| C21 | C26 | C25 | 121.1° | 119.9° |
| C21 | C26 | H10 | 119.5° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.0° |
| C21 | C22 | H8 | 120.4° | 120.0° |
| N28 | C27 | C25 | 109.7° | 109.4° |
| N28 | C27 | H11 | 109.4° | 109.5° |
| N28 | C27 | H12 | 109.4° | 109.5° |
| C27 | N28 | H22 | 109.5° | 111.0° |
| C27 | N28 | H23 | 109.5° | 111.0° |
| C26 | C25 | C27 | 120.7° | 120.0° |
| C26 | C25 | C24 | 119.5° | 120.1° |
| C25 | C26 | H10 | 119.4° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C23 | C22 | H8 | 120.4° | 120.0° |
| C22 | C23 | H9 | 119.9° | 120.0° |
| C27 | C25 | C24 | 119.8° | 120.0° |
| C25 | C27 | H11 | 109.4° | 109.4° |
| C25 | C27 | H12 | 109.4° | 109.4° |
| C25 | C24 | C23 | 120.2° | 120.1° |
| C25 | C24 | O29 | 117.6° | 119.9° |
| C23 | C24 | O29 | 122.2° | 120.0° |
| C24 | C23 | H9 | 119.9° | 119.9° |
| C24 | O29 | C30 | 120.8° | 117.0° |
| O29 | C30 | C31 | 108.7° | 109.5° |
| O29 | C30 | H13 | 109.6° | 109.5° |
| O29 | C30 | H14 | 109.7° | 109.5° |
| C30 | C31 | C32 | 108.4° | 117.5° |
| C30 | C31 | C33 | 108.6° | 117.5° |
| C31 | C30 | H13 | 109.7° | 109.4° |
| C31 | C30 | H14 | 109.7° | 109.5° |
| C30 | C31 | H15 | 121.4° | 115.5° |
| C32 | C31 | C33 | 60.1° | 60.0° |
| C31 | C32 | C33 | 59.9° | 60.0° |
| C32 | C31 | H15 | 121.4° | 117.5° |
| C31 | C32 | H16 | 120.0° | 117.5° |
| C31 | C32 | H17 | 120.0° | 117.5° |
| C31 | C33 | C32 | 60.0° | 60.0° |
| C33 | C31 | H15 | 121.5° | 117.5° |
| C31 | C33 | H18 | 120.0° | 117.5° |
| C31 | C33 | H19 | 120.0° | 117.5° |
| C33 | C32 | H16 | 120.0° | 117.5° |
| C33 | C32 | H17 | 120.0° | 117.5° |
| C32 | C33 | H18 | 120.0° | 117.5° |
| C32 | C33 | H19 | 120.0° | 117.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 115.5° |
| H18 | C33 | H19 | 109.5° | 115.6° |
| H20 | N02 | H21 | 109.5° | 120.1° |
| H22 | N28 | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 178.2° | 179.9° |
| C11 | C04 | C03 | C02 | 179.2° | 179.9° |
| C11 | C04 | C05 | C06 | 2.4° | 0.1° |
| C11 | C04 | C05 | C10 | 178.4° | 179.9° |
| C11 | C04 | C03 | H1 | 0.8° | 0.0° |
| C04 | C11 | H5 | H6 | 120.0° | 119.9° |
| C04 | C11 | H5 | H7 | 120.0° | 120.0° |
| C04 | C11 | H6 | H7 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C03 | C04 | C05 | C10 | 0.1° | 0.0° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 1.1° | 0.3° |
| C03 | C04 | C11 | H5 | 89.1° | 90.0° |
| C03 | C04 | C11 | H6 | 150.9° | 150.0° |
| C03 | C04 | C11 | H7 | 30.9° | 30.0° |
| C05 | C04 | C03 | C02 | 0.9° | 0.0° |
| C04 | C05 | C06 | C10 | 179.3° | 180.0° |
| C04 | C05 | C06 | C07 | 179.3° | 179.9° |
| C04 | C05 | C10 | N01 | 0.6° | 0.3° |
| C04 | C05 | C10 | C09 | 179.7° | 179.9° |
| C05 | C04 | C03 | H1 | 179.1° | 179.9° |
| C04 | C05 | C06 | H2 | 0.7° | 0.1° |
| C05 | C04 | C11 | H5 | 89.1° | 90.1° |
| C05 | C04 | C11 | H6 | 30.9° | 29.9° |
| C05 | C04 | C11 | H7 | 150.9° | 149.9° |
| C03 | C02 | N02 | N01 | 179.0° | 179.7° |
| C03 | C02 | N01 | C10 | 0.4° | 0.6° |
| C03 | C02 | N02 | H20 | 179.0° | 179.7° |
| C03 | C02 | N02 | H21 | 59.0° | 0.3° |
| C05 | C06 | C07 | H2 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.8° | 0.0° |
| C06 | C05 | C10 | N01 | 178.7° | 179.7° |
| C06 | C05 | C10 | C09 | 1.1° | 0.0° |
| C05 | C06 | C07 | H3 | 178.2° | 180.0° |
| C07 | C06 | C05 | C10 | 1.5° | 0.0° |
| C06 | C07 | C08 | H3 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.8° | 0.0° |
| C06 | C07 | C08 | C21 | 177.6° | 180.0° |
| C05 | C10 | N01 | C02 | 0.4° | 0.5° |
| C05 | C10 | N01 | C09 | 179.8° | 179.7° |
| C05 | C10 | C09 | C08 | 1.0° | 0.0° |
| C10 | C05 | C06 | H2 | 178.5° | 180.0° |
| C05 | C10 | C09 | H4 | 179.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.4° | 0.0° |
| C07 | C08 | C09 | C21 | 175.8° | 180.0° |
| C07 | C08 | C21 | C26 | 127.7° | 0.0° |
| C07 | C08 | C21 | C22 | 47.0° | 179.8° |
| C08 | C07 | C06 | H2 | 178.2° | 180.0° |
| C07 | C08 | C09 | H4 | 178.7° | 180.0° |
| N02 | C02 | N01 | C10 | 179.4° | 179.7° |
| N02 | C02 | C03 | H1 | 0.1° | 0.1° |
| C02 | N02 | H20 | H21 | 120.0° | 180.0° |
| C02 | N01 | C10 | C09 | 179.8° | 179.8° |
| N01 | C02 | C03 | H1 | 178.9° | 179.8° |
| N01 | C02 | N02 | H20 | 0.0° | 0.0° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| N01 | C10 | C09 | C08 | 178.8° | 179.7° |
| N01 | C10 | C09 | H4 | 1.2° | 0.3° |
| C10 | C09 | C08 | H4 | 180.0° | 179.9° |
| C10 | C09 | C08 | C21 | 177.1° | 180.0° |
| C09 | C08 | C21 | C26 | 48.1° | 180.0° |
| C09 | C08 | C21 | C22 | 137.2° | 0.3° |
| C09 | C08 | C07 | H3 | 178.3° | 180.0° |
| C08 | C21 | C26 | C22 | 175.1° | 179.7° |
| C08 | C21 | C26 | C25 | 178.0° | 179.7° |
| C08 | C21 | C22 | C23 | 177.9° | 179.9° |
| C21 | C08 | C07 | H3 | 2.5° | 0.0° |
| C21 | C08 | C09 | H4 | 2.9° | 0.0° |
| C08 | C21 | C22 | H8 | 2.1° | 0.0° |
| C08 | C21 | C26 | H10 | 2.1° | 0.0° |
| C21 | C26 | C25 | H10 | 180.0° | 179.8° |
| C26 | C21 | C22 | C23 | 3.5° | 0.2° |
| C21 | C26 | C25 | C27 | 178.4° | 179.7° |
| C21 | C26 | C25 | C24 | 0.7° | 0.6° |
| C26 | C21 | C22 | H8 | 176.5° | 179.7° |
| C22 | C21 | C26 | C25 | 2.8° | 0.5° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 2.1° | 0.1° |
| C21 | C22 | C23 | H9 | 177.9° | 180.0° |
| C22 | C21 | C26 | H10 | 177.2° | 179.7° |
| N28 | C27 | C25 | C26 | 91.0° | 99.7° |
| N28 | C27 | C25 | H11 | 120.0° | 120.0° |
| N28 | C27 | C25 | H12 | 120.1° | 120.0° |
| N28 | C27 | C25 | C24 | 89.9° | 80.0° |
| N28 | C27 | H11 | H12 | 119.9° | 120.1° |
| C27 | N28 | H22 | H23 | 120.0° | 123.9° |
| C26 | C25 | C27 | C24 | 179.1° | 179.7° |
| C26 | C25 | C24 | C23 | 0.8° | 0.3° |
| C26 | C25 | C24 | O29 | 179.5° | 179.8° |
| C26 | C25 | C27 | H11 | 149.0° | 20.3° |
| C26 | C25 | C27 | H12 | 29.1° | 140.2° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H9 | 180.0° | 179.9° |
| C22 | C23 | C24 | O29 | 179.8° | 179.9° |
| C27 | C25 | C24 | C23 | 179.9° | 180.0° |
| C27 | C25 | C24 | O29 | 0.3° | 0.0° |
| C27 | C25 | C26 | H10 | 1.5° | 0.1° |
| C25 | C27 | H11 | H12 | 119.9° | 120.0° |
| C25 | C27 | N28 | H22 | 180.0° | 56.1° |
| C25 | C27 | N28 | H23 | 60.0° | 180.0° |
| C25 | C24 | C23 | O29 | 179.7° | 180.0° |
| C25 | C24 | O29 | C30 | 178.3° | 180.0° |
| C25 | C24 | C23 | H9 | 180.0° | 179.9° |
| C24 | C25 | C26 | H10 | 179.3° | 179.7° |
| C24 | C25 | C27 | H11 | 30.1° | 160.0° |
| C24 | C25 | C27 | H12 | 150.1° | 40.0° |
| C23 | C24 | O29 | C30 | 1.5° | 0.0° |
| C24 | C23 | C22 | H8 | 177.9° | 180.0° |
| C24 | O29 | C30 | C31 | 130.0° | 180.0° |
| O29 | C24 | C23 | H9 | 0.2° | 0.0° |
| C24 | O29 | C30 | H13 | 110.2° | 60.0° |
| C24 | O29 | C30 | H14 | 10.1° | 60.0° |
| O29 | C30 | C31 | H13 | 119.9° | 120.0° |
| O29 | C30 | C31 | H14 | 119.9° | 120.0° |
| O29 | C30 | C31 | C32 | 169.7° | 175.0° |
| O29 | C30 | C31 | C33 | 105.9° | 116.3° |
| O29 | C30 | H13 | H14 | 120.3° | 120.0° |
| O29 | C30 | C31 | H15 | 42.5° | 29.3° |
| C30 | C31 | C32 | C33 | 101.4° | 107.5° |
| C30 | C31 | C32 | H15 | 147.8° | 145.0° |
| C30 | C31 | C33 | H15 | 148.4° | 145.0° |
| C31 | C30 | H13 | H14 | 120.4° | 120.0° |
| C30 | C31 | C32 | H16 | 8.0° | 0.1° |
| C30 | C31 | C32 | H17 | 149.2° | 144.9° |
| C30 | C31 | C33 | H18 | 149.6° | 145.0° |
| C30 | C31 | C33 | H19 | 8.5° | 0.1° |
| C32 | C31 | C33 | H15 | 110.7° | 107.5° |
| C31 | C32 | C33 | H16 | 109.5° | 107.4° |
| C31 | C32 | C33 | H17 | 109.4° | 107.4° |
| C32 | C31 | C30 | H13 | 49.8° | 55.0° |
| C32 | C31 | C30 | H14 | 70.4° | 65.0° |
| C31 | C32 | H16 | H17 | 144.8° | 145.5° |
| C32 | C31 | C33 | H18 | 109.5° | 107.5° |
| C32 | C31 | C33 | H19 | 109.5° | 107.5° |
| C33 | C31 | C30 | H13 | 14.0° | 123.7° |
| C33 | C31 | C30 | H14 | 134.2° | 3.7° |
| C31 | C33 | H18 | H19 | 144.7° | 145.7° |
| C33 | C32 | H16 | H17 | 144.8° | 145.8° |
| C32 | C33 | H18 | H19 | 144.7° | 145.7° |
| H2 | C06 | C07 | H3 | 1.8° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.1° |
| H8 | C22 | C23 | H9 | 2.1° | 0.1° |
| H11 | C27 | N28 | H22 | 60.0° | 63.9° |
| H11 | C27 | N28 | H23 | 60.0° | 60.0° |
| H12 | C27 | N28 | H22 | 60.0° | 176.0° |
| H12 | C27 | N28 | H23 | 180.0° | 60.1° |
| H13 | C30 | C31 | H15 | 162.4° | 90.7° |
| H14 | C30 | C31 | H15 | 77.4° | 149.3° |
| H15 | C31 | C32 | H16 | 139.8° | 145.0° |
| H15 | C31 | C32 | H17 | 1.4° | 0.1° |
| H15 | C31 | C33 | H18 | 1.2° | 0.0° |
| H15 | C31 | C33 | H19 | 139.8° | 145.0° |
| H16 | C32 | C33 | H18 | 141.0° | 145.1° |
| H16 | C32 | C33 | H19 | 0.0° | 0.0° |
| H17 | C32 | C33 | H18 | 0.1° | 0.1° |
| H17 | C32 | C33 | H19 | 141.1° | 145.1° |
