UCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C29 | sing | 1.34Å | 1.52Å | |
| N18 | C27 | sing | 1.35Å | 1.52Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C29 | O30 | doub | 1.22Å | 1.22Å | |
| C29 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| C09 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.42Å | 1.43Å | Aromatic |
| C15 | C31 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | C34 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C33 | C32 | sing | 1.38Å | 1.43Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C32 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| N17 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C02 | sing | 1.47Å | 1.49Å | |
| C08 | C07 | doub | 1.43Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| N06 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | doub | 1.42Å | 1.43Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C22 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.50Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C27 | sing | 1.47Å | 1.46Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C05 | O01 | sing | 1.45Å | 1.44Å | |
| C05 | C04 | sing | 1.54Å | 1.53Å | |
| C05 | H05 | sing | 1.09Å | 1.11Å | |
| O01 | C02 | sing | 1.43Å | 1.44Å | |
| C02 | C03 | sing | 1.54Å | 1.53Å | |
| C02 | H02 | sing | 1.09Å | 1.12Å | |
| C03 | C04 | sing | 1.54Å | 1.53Å | |
| C03 | H031 | sing | 1.09Å | 1.12Å | |
| C03 | H032 | sing | 1.09Å | 1.11Å | |
| C04 | H041 | sing | 1.09Å | 1.12Å | |
| C04 | H042 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | N18 | C27 | 103.2° | 111.0° |
| C29 | N18 | H18 | 128.5° | 124.5° |
| N18 | C29 | O30 | 124.4° | 125.7° |
| N18 | C29 | C10 | 109.7° | 108.6° |
| C27 | N18 | H18 | 128.2° | 124.5° |
| N18 | C27 | C11 | 110.2° | 108.6° |
| N18 | C27 | O28 | 124.2° | 125.7° |
| O30 | C29 | C10 | 125.9° | 125.7° |
| C29 | C10 | C09 | 130.3° | 133.8° |
| C29 | C10 | C11 | 108.5° | 105.9° |
| C09 | C10 | C11 | 121.2° | 120.3° |
| C10 | C09 | C15 | 137.1° | 135.4° |
| C10 | C09 | C08 | 115.5° | 119.2° |
| C10 | C11 | C12 | 121.3° | 120.2° |
| C10 | C11 | C27 | 108.4° | 105.9° |
| C15 | C09 | C08 | 107.4° | 105.4° |
| C09 | C15 | C16 | 107.1° | 106.8° |
| C09 | C15 | C31 | 135.6° | 131.8° |
| C09 | C08 | N17 | 107.7° | 109.9° |
| C09 | C08 | C07 | 123.3° | 120.3° |
| C16 | C15 | C31 | 117.3° | 121.4° |
| C15 | C16 | C34 | 121.2° | 120.5° |
| C15 | C16 | N17 | 107.5° | 108.7° |
| C15 | C31 | C32 | 122.0° | 116.9° |
| C15 | C31 | H31 | 119.7° | 121.5° |
| C34 | C16 | N17 | 131.3° | 130.7° |
| C16 | C34 | C33 | 120.5° | 117.2° |
| C16 | C34 | H34 | 120.1° | 121.4° |
| C16 | N17 | C08 | 110.2° | 108.9° |
| C16 | N17 | C02 | 124.6° | 127.2° |
| C33 | C34 | H34 | 119.4° | 121.4° |
| C34 | C33 | C32 | 119.4° | 122.2° |
| C34 | C33 | H33 | 120.3° | 118.9° |
| C32 | C33 | H33 | 120.3° | 118.9° |
| C33 | C32 | C31 | 119.6° | 121.8° |
| C33 | C32 | H32 | 120.1° | 119.1° |
| C31 | C32 | H32 | 120.3° | 119.1° |
| C32 | C31 | H31 | 118.3° | 121.6° |
| C08 | N17 | C02 | 125.2° | 123.9° |
| N17 | C08 | C07 | 129.0° | 129.8° |
| N17 | C02 | O01 | 111.0° | 110.3° |
| N17 | C02 | C03 | 111.0° | 109.0° |
| N17 | C02 | H02 | 106.0° | 110.3° |
| C08 | C07 | N06 | 129.1° | 128.7° |
| C08 | C07 | C12 | 123.3° | 119.7° |
| N06 | C07 | C12 | 107.6° | 111.5° |
| C07 | N06 | C14 | 110.4° | 108.9° |
| C07 | N06 | C05 | 125.6° | 123.9° |
| C07 | C12 | C13 | 107.4° | 104.2° |
| C07 | C12 | C11 | 115.5° | 120.1° |
| C14 | N06 | C05 | 124.0° | 127.2° |
| N06 | C14 | C13 | 107.5° | 108.8° |
| N06 | C14 | C19 | 131.3° | 130.8° |
| N06 | C05 | O01 | 110.9° | 110.8° |
| N06 | C05 | C04 | 110.7° | 109.1° |
| N06 | C05 | H05 | 106.3° | 110.3° |
| C13 | C14 | C19 | 121.2° | 120.5° |
| C14 | C13 | C22 | 117.2° | 121.5° |
| C14 | C13 | C12 | 107.1° | 106.5° |
| C14 | C19 | C20 | 120.3° | 117.2° |
| C14 | C19 | H19 | 120.3° | 121.4° |
| C22 | C13 | C12 | 135.8° | 132.0° |
| C13 | C22 | C21 | 122.2° | 116.8° |
| C13 | C22 | H22 | 119.7° | 121.6° |
| C13 | C12 | C11 | 137.1° | 135.7° |
| C21 | C22 | H22 | 118.1° | 121.6° |
| C22 | C21 | C20 | 119.6° | 121.8° |
| C22 | C21 | H21 | 120.3° | 119.1° |
| C20 | C21 | H21 | 120.1° | 119.1° |
| C21 | C20 | C19 | 119.6° | 122.2° |
| C21 | C20 | H20 | 120.1° | 118.9° |
| C19 | C20 | H20 | 120.3° | 118.9° |
| C20 | C19 | H19 | 119.4° | 121.4° |
| C12 | C11 | C27 | 130.3° | 133.8° |
| C11 | C27 | O28 | 125.6° | 125.7° |
| O01 | C05 | C04 | 104.9° | 106.0° |
| O01 | C05 | H05 | 112.0° | 110.2° |
| C05 | O01 | C02 | 109.3° | 109.4° |
| C04 | C05 | H05 | 112.1° | 110.3° |
| C05 | C04 | C03 | 105.3° | 105.1° |
| C05 | C04 | H041 | 113.8° | 110.3° |
| C05 | C04 | H042 | 113.8° | 110.3° |
| O01 | C02 | C03 | 104.7° | 106.4° |
| O01 | C02 | H02 | 112.2° | 110.4° |
| C03 | C02 | H02 | 112.1° | 110.3° |
| C02 | C03 | C04 | 105.6° | 105.1° |
| C02 | C03 | H031 | 113.7° | 110.4° |
| C02 | C03 | H032 | 113.7° | 110.3° |
| C04 | C03 | H031 | 113.7° | 110.3° |
| C04 | C03 | H032 | 113.7° | 110.2° |
| C03 | C04 | H041 | 113.8° | 110.3° |
| C03 | C04 | H042 | 113.8° | 110.3° |
| H031 | C03 | H032 | 96.7° | 110.4° |
| H041 | C04 | H042 | 96.7° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | N18 | C27 | H18 | 180.0° | 180.0° |
| N18 | C29 | O30 | C10 | 179.9° | 179.8° |
| N18 | C29 | C10 | C09 | 179.8° | 179.9° |
| N18 | C29 | C10 | C11 | 0.0° | 0.4° |
| C29 | N18 | C27 | C11 | 0.0° | 0.0° |
| C29 | N18 | C27 | O28 | 179.9° | 179.9° |
| C27 | N18 | C29 | O30 | 179.9° | 180.0° |
| C27 | N18 | C29 | C10 | 0.0° | 0.2° |
| N18 | C27 | C11 | C10 | 0.1° | 0.3° |
| N18 | C27 | C11 | C12 | 179.9° | 179.5° |
| N18 | C27 | C11 | O28 | 179.9° | 179.9° |
| H18 | N18 | C29 | O30 | 0.1° | 0.0° |
| H18 | N18 | C29 | C10 | 180.0° | 179.8° |
| H18 | N18 | C27 | C11 | 180.0° | 180.0° |
| H18 | N18 | C27 | O28 | 0.1° | 0.1° |
| O30 | C29 | C10 | C09 | 0.1° | 0.1° |
| O30 | C29 | C10 | C11 | 179.8° | 179.8° |
| C29 | C10 | C09 | C11 | 179.7° | 179.6° |
| C29 | C10 | C09 | C15 | 0.2° | 4.2° |
| C29 | C10 | C09 | C08 | 179.9° | 177.2° |
| C29 | C10 | C11 | C12 | 179.9° | 179.4° |
| C29 | C10 | C11 | C27 | 0.1° | 0.4° |
| C10 | C09 | C15 | C08 | 179.9° | 178.8° |
| C10 | C09 | C15 | C16 | 179.8° | 179.2° |
| C10 | C09 | C15 | C31 | 0.1° | 0.7° |
| C10 | C09 | C08 | N17 | 179.8° | 178.3° |
| C10 | C09 | C08 | C07 | 0.2° | 3.4° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | C27 | 179.8° | 179.9° |
| C11 | C10 | C09 | C15 | 179.9° | 175.4° |
| C11 | C10 | C09 | C08 | 0.2° | 3.2° |
| C10 | C11 | C12 | C07 | 0.0° | 3.8° |
| C10 | C11 | C12 | C13 | 179.7° | 174.8° |
| C10 | C11 | C12 | C27 | 179.9° | 179.7° |
| C10 | C11 | C27 | O28 | 180.0° | 179.6° |
| C09 | C15 | C16 | C31 | 179.8° | 179.9° |
| C09 | C15 | C16 | C34 | 179.8° | 179.1° |
| C09 | C15 | C16 | N17 | 0.2° | 2.1° |
| C09 | C15 | C31 | C32 | 179.8° | 179.4° |
| C09 | C15 | C31 | H31 | 0.2° | 0.6° |
| C15 | C09 | C08 | N17 | 0.2° | 2.7° |
| C15 | C09 | C08 | C07 | 179.9° | 175.6° |
| C08 | C09 | C15 | C16 | 0.2° | 0.4° |
| C08 | C09 | C15 | C31 | 180.0° | 179.5° |
| C09 | C08 | N17 | C16 | 0.1° | 4.1° |
| C09 | C08 | N17 | C07 | 179.6° | 178.1° |
| C09 | C08 | N17 | C02 | 180.0° | 173.6° |
| C09 | C08 | C07 | N06 | 180.0° | 178.2° |
| C09 | C08 | C07 | C12 | 0.1° | 0.0° |
| C15 | C16 | C34 | N17 | 180.0° | 178.5° |
| C15 | C16 | C34 | C33 | 0.0° | 0.5° |
| C15 | C16 | C34 | H34 | 180.0° | 179.5° |
| C16 | C15 | C31 | C32 | 0.1° | 0.5° |
| C16 | C15 | C31 | H31 | 179.9° | 179.5° |
| C15 | C16 | N17 | C08 | 0.0° | 3.8° |
| C15 | C16 | N17 | C02 | 179.8° | 173.8° |
| C31 | C15 | C16 | C34 | 0.0° | 0.8° |
| C31 | C15 | C16 | N17 | 180.0° | 178.0° |
| C15 | C31 | C32 | C33 | 0.2° | 0.1° |
| C15 | C31 | C32 | H31 | 180.0° | 180.0° |
| C15 | C31 | C32 | H32 | 179.8° | 180.0° |
| C16 | C34 | C33 | H34 | 180.0° | 180.0° |
| C16 | C34 | C33 | C32 | 0.1° | 0.0° |
| C16 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C16 | N17 | C08 | 179.9° | 177.6° |
| C34 | C16 | N17 | C02 | 0.2° | 4.8° |
| N17 | C16 | C34 | C33 | 180.0° | 178.0° |
| N17 | C16 | C34 | H34 | 0.0° | 2.0° |
| C16 | N17 | C08 | C02 | 179.9° | 177.7° |
| C16 | N17 | C08 | C07 | 179.8° | 174.0° |
| C16 | N17 | C02 | O01 | 143.0° | 146.6° |
| C16 | N17 | C02 | C03 | 101.1° | 96.9° |
| C16 | N17 | C02 | H02 | 20.9° | 24.5° |
| C34 | C33 | C32 | H33 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 0.2° | 0.2° |
| C34 | C33 | C32 | H32 | 179.8° | 179.7° |
| H34 | C34 | C33 | C32 | 179.9° | 180.0° |
| H34 | C34 | C33 | H33 | 0.1° | 0.0° |
| C33 | C32 | C31 | H32 | 180.0° | 179.9° |
| C33 | C32 | C31 | H31 | 179.8° | 180.0° |
| H33 | C33 | C32 | C31 | 179.8° | 179.8° |
| H33 | C33 | C32 | H32 | 0.2° | 0.3° |
| H32 | C32 | C31 | H31 | 0.2° | 0.1° |
| N17 | C08 | C07 | N06 | 0.4° | 0.2° |
| N17 | C08 | C07 | C12 | 179.7° | 178.0° |
| C08 | N17 | C02 | O01 | 36.9° | 30.6° |
| C08 | N17 | C02 | C03 | 79.1° | 85.9° |
| C08 | N17 | C02 | H02 | 158.9° | 152.8° |
| C02 | N17 | C08 | C07 | 0.4° | 8.3° |
| N17 | C02 | O01 | C05 | 87.8° | 89.6° |
| N17 | C02 | O01 | C03 | 119.8° | 118.1° |
| N17 | C02 | O01 | H02 | 118.3° | 122.2° |
| N17 | C02 | C03 | H02 | 118.3° | 121.3° |
| N17 | C02 | C03 | C04 | 101.4° | 102.1° |
| N17 | C02 | C03 | H031 | 133.3° | 139.0° |
| N17 | C02 | C03 | H032 | 23.9° | 16.7° |
| C08 | C07 | N06 | C12 | 179.9° | 178.3° |
| C08 | C07 | N06 | C14 | 179.9° | 174.0° |
| C08 | C07 | N06 | C05 | 0.1° | 7.9° |
| C08 | C07 | C12 | C13 | 179.8° | 175.4° |
| C08 | C07 | C12 | C11 | 0.0° | 3.6° |
| C07 | N06 | C14 | C05 | 180.0° | 177.9° |
| C07 | N06 | C14 | C13 | 0.0° | 3.5° |
| C07 | N06 | C14 | C19 | 179.9° | 177.0° |
| N06 | C07 | C12 | C13 | 0.3° | 3.1° |
| N06 | C07 | C12 | C11 | 179.9° | 177.9° |
| C07 | N06 | C05 | O01 | 36.5° | 30.4° |
| C07 | N06 | C05 | C04 | 79.5° | 85.9° |
| C07 | N06 | C05 | H05 | 158.5° | 152.7° |
| C12 | C07 | N06 | C14 | 0.1° | 4.3° |
| C12 | C07 | N06 | C05 | 179.8° | 173.8° |
| C07 | C12 | C13 | C14 | 0.3° | 0.9° |
| C07 | C12 | C13 | C22 | 179.8° | 178.6° |
| C07 | C12 | C13 | C11 | 179.7° | 178.7° |
| C07 | C12 | C11 | C27 | 179.9° | 176.5° |
| N06 | C14 | C13 | C19 | 179.9° | 179.5° |
| N06 | C14 | C13 | C22 | 179.9° | 178.8° |
| N06 | C14 | C13 | C12 | 0.2° | 1.6° |
| N06 | C14 | C19 | C20 | 179.9° | 179.1° |
| N06 | C14 | C19 | H19 | 0.1° | 0.9° |
| C14 | N06 | C05 | O01 | 143.5° | 147.3° |
| C14 | N06 | C05 | C04 | 100.6° | 96.4° |
| C14 | N06 | C05 | H05 | 21.5° | 25.0° |
| C05 | N06 | C14 | C13 | 180.0° | 174.4° |
| C05 | N06 | C14 | C19 | 0.2° | 5.1° |
| N06 | C05 | O01 | C04 | 119.5° | 118.2° |
| N06 | C05 | O01 | H05 | 118.6° | 122.4° |
| N06 | C05 | C04 | H05 | 118.6° | 121.4° |
| N06 | C05 | O01 | C02 | 87.3° | 89.9° |
| N06 | C05 | C04 | C03 | 100.8° | 103.0° |
| N06 | C05 | C04 | H041 | 24.5° | 138.1° |
| N06 | C05 | C04 | H042 | 133.9° | 15.9° |
| C14 | C13 | C22 | C12 | 179.9° | 179.4° |
| C14 | C13 | C22 | C21 | 0.0° | 0.6° |
| C14 | C13 | C22 | H22 | 180.0° | 179.4° |
| C13 | C14 | C19 | C20 | 0.1° | 0.4° |
| C13 | C14 | C19 | H19 | 179.9° | 179.6° |
| C14 | C13 | C12 | C11 | 180.0° | 179.6° |
| C19 | C14 | C13 | C22 | 0.0° | 0.7° |
| C19 | C14 | C13 | C12 | 180.0° | 178.8° |
| C14 | C19 | C20 | C21 | 0.2° | 0.1° |
| C14 | C19 | C20 | H19 | 180.0° | 180.0° |
| C14 | C19 | C20 | H20 | 179.8° | 179.9° |
| C13 | C22 | C21 | H22 | 180.0° | 180.0° |
| C13 | C22 | C21 | C20 | 0.2° | 0.1° |
| C13 | C22 | C21 | H21 | 179.8° | 179.9° |
| C22 | C13 | C12 | C11 | 0.1° | 0.1° |
| C12 | C13 | C22 | C21 | 180.0° | 178.9° |
| C12 | C13 | C22 | H22 | 0.1° | 1.2° |
| C13 | C12 | C11 | C27 | 0.2° | 4.9° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.3° |
| C22 | C21 | C20 | H20 | 179.8° | 179.7° |
| H22 | C22 | C21 | C20 | 179.9° | 179.9° |
| H22 | C22 | C21 | H21 | 0.1° | 0.1° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| H21 | C21 | C20 | C19 | 179.8° | 179.7° |
| H21 | C21 | C20 | H20 | 0.2° | 0.3° |
| H20 | C20 | C19 | H19 | 0.2° | 0.1° |
| C12 | C11 | C27 | O28 | 0.0° | 0.6° |
| O01 | C05 | C04 | H05 | 121.8° | 119.3° |
| C05 | O01 | C02 | C03 | 32.0° | 28.5° |
| C05 | O01 | C02 | H02 | 153.8° | 148.3° |
| O01 | C05 | C04 | C03 | 18.8° | 16.3° |
| O01 | C05 | C04 | H041 | 144.1° | 102.5° |
| O01 | C05 | C04 | H042 | 106.4° | 135.3° |
| C04 | C05 | O01 | C02 | 32.2° | 28.4° |
| C05 | C04 | C03 | C02 | 0.2° | 0.2° |
| C05 | C04 | C03 | H041 | 125.3° | 118.9° |
| C05 | C04 | C03 | H042 | 125.2° | 118.9° |
| C05 | C04 | C03 | H031 | 125.5° | 118.8° |
| C05 | C04 | C03 | H032 | 125.1° | 119.0° |
| C05 | C04 | H041 | H042 | 119.7° | 122.2° |
| H05 | C05 | O01 | C02 | 154.1° | 147.7° |
| H05 | C05 | C04 | C03 | 140.6° | 135.6° |
| H05 | C05 | C04 | H041 | 94.2° | 16.7° |
| H05 | C05 | C04 | H042 | 15.3° | 105.5° |
| O01 | C02 | C03 | H02 | 121.9° | 119.7° |
| O01 | C02 | C03 | C04 | 18.4° | 16.8° |
| O01 | C02 | C03 | H031 | 106.9° | 102.1° |
| O01 | C02 | C03 | H032 | 143.7° | 135.6° |
| C02 | C03 | C04 | H031 | 125.3° | 119.0° |
| C02 | C03 | C04 | H032 | 125.3° | 118.9° |
| C02 | C03 | H031 | H032 | 119.6° | 122.2° |
| C02 | C03 | C04 | H041 | 125.5° | 119.0° |
| C02 | C03 | C04 | H042 | 125.0° | 118.8° |
| H02 | C02 | C03 | C04 | 140.3° | 136.6° |
| H02 | C02 | C03 | H031 | 15.0° | 17.7° |
| H02 | C02 | C03 | H032 | 94.4° | 104.6° |
| C04 | C03 | H031 | H032 | 119.6° | 122.1° |
| C03 | C04 | H041 | H042 | 119.7° | 122.2° |
| H031 | C03 | C04 | H041 | 109.2° | 0.1° |
| H031 | C03 | C04 | H042 | 0.2° | 122.3° |
| H032 | C03 | C04 | H041 | 0.2° | 122.1° |
| H032 | C03 | C04 | H042 | 109.6° | 0.1° |
