OUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | N31 | doub | 1.32Å | 1.34Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| N31 | C32 | sing | 1.32Å | 1.34Å | Aromatic |
| C35 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| O29 | C24 | sing | 1.36Å | 1.38Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C08 | sing | 1.48Å | 1.49Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C04 | C11 | sing | 1.51Å | 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 | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C36 | H18 | sing | 1.08Å | 1.08Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N28 | H21 | sing | 1.01Å | 1.00Å | |
| N28 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C36 | C35 | 120.6° | 120.8° |
| C36 | N31 | C32 | 121.5° | 121.7° |
| N31 | C36 | H18 | 119.7° | 119.6° |
| C36 | C35 | C34 | 119.1° | 119.2° |
| C36 | C35 | H17 | 120.5° | 120.4° |
| C35 | C36 | H18 | 119.7° | 119.6° |
| N31 | C32 | C33 | 120.5° | 120.8° |
| N31 | C32 | H15 | 119.8° | 119.6° |
| C35 | C34 | C33 | 119.3° | 118.4° |
| C35 | C34 | H16 | 120.3° | 120.8° |
| C34 | C35 | H17 | 120.5° | 120.4° |
| C32 | C33 | C34 | 119.1° | 119.2° |
| C32 | C33 | C30 | 120.5° | 120.4° |
| C33 | C32 | H15 | 119.8° | 119.7° |
| C34 | C33 | C30 | 120.4° | 120.4° |
| C33 | C34 | H16 | 120.4° | 120.8° |
| C33 | C30 | O29 | 108.9° | 109.4° |
| C33 | C30 | H13 | 109.6° | 109.5° |
| C33 | C30 | H14 | 109.6° | 109.5° |
| C30 | O29 | C24 | 130.1° | 117.0° |
| O29 | C30 | H13 | 109.6° | 109.4° |
| O29 | C30 | H14 | 109.6° | 109.5° |
| O29 | C24 | C23 | 117.0° | 119.9° |
| O29 | C24 | C25 | 124.3° | 119.9° |
| C24 | C23 | C22 | 121.9° | 120.1° |
| C23 | C24 | C25 | 118.6° | 120.2° |
| C24 | C23 | H9 | 119.0° | 120.0° |
| C23 | C22 | C21 | 119.5° | 120.0° |
| C23 | C22 | H8 | 120.2° | 120.0° |
| C22 | C23 | H9 | 119.1° | 120.0° |
| C24 | C25 | C27 | 122.9° | 120.0° |
| C24 | C25 | C26 | 119.1° | 120.0° |
| C22 | C21 | C26 | 118.3° | 119.9° |
| C22 | C21 | C08 | 122.8° | 120.1° |
| C21 | C22 | H8 | 120.3° | 120.0° |
| C27 | C25 | C26 | 118.0° | 120.0° |
| C25 | C27 | N28 | 112.4° | 109.5° |
| C25 | C27 | H11 | 108.7° | 109.5° |
| C25 | C27 | H12 | 108.7° | 109.4° |
| C25 | C26 | C21 | 122.4° | 119.9° |
| C25 | C26 | H10 | 118.8° | 120.0° |
| C26 | C21 | C08 | 118.2° | 120.0° |
| C21 | C26 | H10 | 118.8° | 120.1° |
| C21 | C08 | C09 | 121.0° | 119.7° |
| C21 | C08 | C07 | 119.8° | 119.7° |
| N28 | C27 | H11 | 108.7° | 109.5° |
| N28 | C27 | H12 | 108.7° | 109.5° |
| C27 | N28 | H21 | 109.5° | 111.0° |
| C27 | N28 | H22 | 109.5° | 111.0° |
| C08 | C09 | C10 | 120.1° | 119.6° |
| C09 | C08 | C07 | 118.6° | 120.6° |
| C08 | C09 | H4 | 119.9° | 120.2° |
| C09 | C10 | N01 | 119.6° | 120.8° |
| C09 | C10 | C05 | 121.3° | 119.2° |
| C10 | C09 | H4 | 120.0° | 120.3° |
| C08 | C07 | C06 | 120.8° | 120.8° |
| C08 | C07 | H3 | 119.6° | 119.6° |
| C10 | N01 | C02 | 123.0° | 121.3° |
| N01 | C10 | C05 | 119.1° | 119.9° |
| N01 | C02 | N02 | 118.7° | 119.3° |
| N01 | C02 | C03 | 119.8° | 121.5° |
| C10 | C05 | C06 | 118.5° | 119.9° |
| C10 | C05 | C04 | 119.8° | 119.0° |
| N02 | C02 | C03 | 121.5° | 119.2° |
| C02 | N02 | H19 | 109.5° | 120.0° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C07 | C06 | C05 | 120.6° | 119.9° |
| C07 | C06 | H2 | 119.7° | 120.1° |
| C06 | C07 | H3 | 119.6° | 119.6° |
| C02 | C03 | C04 | 118.9° | 119.9° |
| C02 | C03 | H1 | 120.5° | 120.1° |
| C06 | C05 | C04 | 121.7° | 121.1° |
| C05 | C06 | H2 | 119.7° | 120.0° |
| C05 | C04 | C03 | 119.4° | 118.4° |
| C05 | C04 | C11 | 121.1° | 120.8° |
| C03 | C04 | C11 | 119.5° | 120.8° |
| C04 | C03 | H1 | 120.6° | 120.0° |
| C04 | C11 | H5 | 109.5° | 109.5° |
| C04 | C11 | H6 | 109.5° | 109.5° |
| C04 | C11 | H7 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.4° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H19 | N02 | H20 | 109.5° | 120.0° |
| H21 | N28 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C36 | C35 | H18 | 180.0° | 179.5° |
| N31 | C36 | C35 | C34 | 0.0° | 0.3° |
| C36 | N31 | C32 | C33 | 0.1° | 0.6° |
| C36 | N31 | C32 | H15 | 179.9° | 179.7° |
| N31 | C36 | C35 | H17 | 180.0° | 179.7° |
| C35 | C36 | N31 | C32 | 0.2° | 0.6° |
| C36 | C35 | C34 | H17 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 0.3° | 0.1° |
| C36 | C35 | C34 | H16 | 179.7° | 180.0° |
| N31 | C32 | C33 | H15 | 180.0° | 179.7° |
| N31 | C32 | C33 | C34 | 0.2° | 0.2° |
| N31 | C32 | C33 | C30 | 179.8° | 179.7° |
| C32 | N31 | C36 | H18 | 179.8° | 180.0° |
| C35 | C34 | C33 | C32 | 0.4° | 0.1° |
| C35 | C34 | C33 | H16 | 180.0° | 179.9° |
| C35 | C34 | C33 | C30 | 180.0° | 179.9° |
| C34 | C35 | C36 | H18 | 180.0° | 179.7° |
| C32 | C33 | C34 | C30 | 179.6° | 180.0° |
| C32 | C33 | C30 | O29 | 162.7° | 90.0° |
| C32 | C33 | C30 | H13 | 42.8° | 150.1° |
| C32 | C33 | C30 | H14 | 77.4° | 30.0° |
| C32 | C33 | C34 | H16 | 179.6° | 180.0° |
| C34 | C33 | C30 | O29 | 16.9° | 90.0° |
| C34 | C33 | C30 | H13 | 136.8° | 30.0° |
| C34 | C33 | C30 | H14 | 103.0° | 150.0° |
| C34 | C33 | C32 | H15 | 179.8° | 180.0° |
| C33 | C34 | C35 | H17 | 179.7° | 179.9° |
| C33 | C30 | O29 | H13 | 119.9° | 119.9° |
| C33 | C30 | O29 | H14 | 119.9° | 120.0° |
| C33 | C30 | O29 | C24 | 166.2° | 180.0° |
| C33 | C30 | H13 | H14 | 120.3° | 120.0° |
| C30 | C33 | C32 | H15 | 0.2° | 0.0° |
| C30 | C33 | C34 | H16 | 0.0° | 0.1° |
| C30 | O29 | C24 | C23 | 123.1° | 0.0° |
| C30 | O29 | C24 | C25 | 60.3° | 179.9° |
| O29 | C30 | H13 | H14 | 120.3° | 120.0° |
| O29 | C24 | C23 | C25 | 176.8° | 179.9° |
| O29 | C24 | C23 | C22 | 178.1° | 180.0° |
| O29 | C24 | C25 | C27 | 2.6° | 0.1° |
| O29 | C24 | C25 | C26 | 177.9° | 180.0° |
| O29 | C24 | C23 | H9 | 1.9° | 0.1° |
| C24 | O29 | C30 | H13 | 46.2° | 60.0° |
| C24 | O29 | C30 | H14 | 74.0° | 60.0° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 2.1° | 0.0° |
| C23 | C24 | C25 | C27 | 179.2° | 180.0° |
| C23 | C24 | C25 | C26 | 1.3° | 0.1° |
| C24 | C23 | C22 | H8 | 177.9° | 180.0° |
| C22 | C23 | C24 | C25 | 1.3° | 0.1° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 5.3° | 0.1° |
| C23 | C22 | C21 | C08 | 175.5° | 179.8° |
| C24 | C25 | C27 | C26 | 179.5° | 180.0° |
| C24 | C25 | C26 | C21 | 2.1° | 0.0° |
| C24 | C25 | C27 | N28 | 113.1° | 80.0° |
| C25 | C24 | C23 | H9 | 178.7° | 180.0° |
| C24 | C25 | C26 | H10 | 177.9° | 179.7° |
| C24 | C25 | C27 | H11 | 7.3° | 160.0° |
| C24 | C25 | C27 | H12 | 126.5° | 40.1° |
| C22 | C21 | C26 | C25 | 5.4° | 0.1° |
| C22 | C21 | C26 | C08 | 170.7° | 179.8° |
| C22 | C21 | C08 | C09 | 11.7° | 0.2° |
| C22 | C21 | C08 | C07 | 177.5° | 179.7° |
| C21 | C22 | C23 | H9 | 177.9° | 180.0° |
| C22 | C21 | C26 | H10 | 174.6° | 179.7° |
| C27 | C25 | C26 | C21 | 177.4° | 179.9° |
| C25 | C27 | N28 | H11 | 120.4° | 120.0° |
| C25 | C27 | N28 | H12 | 120.4° | 120.0° |
| C27 | C25 | C26 | H10 | 2.6° | 0.3° |
| C25 | C27 | H11 | H12 | 118.7° | 119.9° |
| C25 | C27 | N28 | H21 | 180.0° | 56.1° |
| C25 | C27 | N28 | H22 | 60.0° | 180.0° |
| C25 | C26 | C21 | H10 | 180.0° | 179.6° |
| C25 | C26 | C21 | C08 | 176.1° | 179.7° |
| C26 | C25 | C27 | N28 | 67.4° | 100.0° |
| C26 | C25 | C27 | H11 | 172.1° | 20.0° |
| C26 | C25 | C27 | H12 | 53.0° | 140.0° |
| C26 | C21 | C08 | C09 | 158.6° | 180.0° |
| C26 | C21 | C08 | C07 | 12.3° | 0.1° |
| C26 | C21 | C22 | H8 | 174.7° | 179.9° |
| C21 | C08 | C09 | C07 | 170.9° | 180.0° |
| C21 | C08 | C09 | C10 | 174.5° | 180.0° |
| C21 | C08 | C07 | C06 | 174.6° | 180.0° |
| C21 | C08 | C07 | H3 | 5.4° | 0.0° |
| C21 | C08 | C09 | H4 | 5.6° | 0.0° |
| C08 | C21 | C22 | H8 | 4.5° | 0.3° |
| C08 | C21 | C26 | H10 | 3.9° | 0.1° |
| N28 | C27 | H11 | H12 | 118.7° | 120.0° |
| C27 | N28 | H21 | H22 | 120.0° | 124.0° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | N01 | 178.2° | 180.0° |
| C08 | C09 | C10 | C05 | 1.6° | 0.0° |
| C09 | C08 | C07 | C06 | 3.5° | 0.0° |
| C09 | C08 | C07 | H3 | 176.5° | 180.0° |
| C10 | C09 | C08 | C07 | 3.5° | 0.0° |
| C09 | C10 | N01 | C05 | 179.8° | 180.0° |
| C09 | C10 | N01 | C02 | 179.1° | 180.0° |
| C09 | C10 | C05 | C06 | 0.5° | 0.0° |
| C09 | C10 | C05 | C04 | 179.7° | 180.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 1.5° | 0.0° |
| C08 | C07 | C06 | H2 | 178.4° | 180.0° |
| C07 | C08 | C09 | H4 | 176.5° | 180.0° |
| C10 | N01 | C02 | N02 | 179.8° | 179.7° |
| C10 | N01 | C02 | C03 | 1.5° | 0.0° |
| N01 | C10 | C05 | C06 | 179.7° | 180.0° |
| N01 | C10 | C05 | C04 | 0.5° | 0.0° |
| N01 | C10 | C09 | H4 | 1.8° | 0.0° |
| C02 | N01 | C10 | C05 | 0.7° | 0.0° |
| N01 | C02 | N02 | C03 | 178.7° | 179.7° |
| N01 | C02 | C03 | C04 | 1.1° | 0.0° |
| N01 | C02 | C03 | H1 | 179.0° | 180.0° |
| N01 | C02 | N02 | H19 | 0.0° | 179.8° |
| N01 | C02 | N02 | H20 | 120.0° | 0.3° |
| C10 | C05 | C06 | C07 | 0.5° | 0.0° |
| C10 | C05 | C06 | C04 | 179.2° | 180.0° |
| C10 | C05 | C04 | C03 | 0.9° | 0.0° |
| C10 | C05 | C04 | C11 | 178.8° | 180.0° |
| C10 | C05 | C06 | H2 | 179.5° | 180.0° |
| C05 | C10 | C09 | H4 | 178.5° | 180.0° |
| N02 | C02 | C03 | C04 | 179.7° | 179.7° |
| N02 | C02 | C03 | H1 | 0.3° | 0.3° |
| C02 | N02 | H19 | H20 | 120.0° | 179.9° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C11 | 179.6° | 180.0° |
| C03 | C02 | N02 | H19 | 178.7° | 0.0° |
| C03 | C02 | N02 | H20 | 58.7° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C11 | 0.4° | 0.0° |
| C05 | C06 | C07 | H3 | 178.5° | 180.0° |
| C05 | C04 | C03 | C11 | 179.7° | 180.0° |
| C05 | C04 | C03 | H1 | 179.9° | 180.0° |
| C04 | C05 | C06 | H2 | 0.3° | 0.0° |
| C05 | C04 | C11 | H5 | 90.2° | 90.0° |
| C05 | C04 | C11 | H6 | 149.9° | 30.0° |
| C05 | C04 | C11 | H7 | 29.9° | 150.0° |
| C03 | C04 | C11 | H5 | 90.1° | 90.0° |
| C03 | C04 | C11 | H6 | 29.8° | 150.0° |
| C03 | C04 | C11 | H7 | 149.8° | 29.9° |
| C11 | C04 | C03 | H1 | 0.4° | 0.1° |
| C04 | C11 | H5 | H6 | 120.0° | 120.1° |
| C04 | C11 | H5 | H7 | 120.0° | 120.0° |
| C04 | C11 | H6 | H7 | 120.0° | 120.0° |
| H2 | C06 | C07 | H3 | 1.6° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 119.9° |
| H8 | C22 | C23 | H9 | 2.1° | 0.1° |
| H11 | C27 | N28 | H21 | 59.6° | 64.0° |
| H11 | C27 | N28 | H22 | 179.6° | 60.0° |
| H12 | C27 | N28 | H21 | 59.6° | 176.0° |
| H12 | C27 | N28 | H22 | 60.4° | 60.0° |
| H16 | C34 | C35 | H17 | 0.3° | 0.1° |
| H17 | C35 | C36 | H18 | 0.0° | 0.3° |
