2KD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O36 | C32 | sing | 1.36Å | 1.40Å | |
| C33 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| O21 | C22 | sing | 1.45Å | 1.45Å | |
| O21 | C19 | sing | 1.34Å | 1.34Å | |
| C16 | C19 | sing | 1.51Å | 1.51Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| O14 | C11 | doub | 1.22Å | 1.23Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| N15 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C02 | sing | 1.48Å | 1.50Å | |
| N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C06 | sing | 1.33Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.46Å | 1.41Å | Aromatic |
| C05 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C12 | sing | 1.48Å | 1.51Å | |
| O23 | C12 | doub | 1.21Å | 1.26Å | |
| C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C13 | sing | 1.48Å | 1.49Å | |
| C12 | O24 | sing | 1.35Å | 1.26Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | CL | sing | 1.74Å | 1.75Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N15 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| O24 | H12 | sing | 0.97Å | 0.95Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å | |
| O36 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O36 | C32 | C33 | 121.2° | 120.0° |
| O36 | C32 | C31 | 119.3° | 120.0° |
| C32 | O36 | H21 | 109.5° | 114.0° |
| C32 | C33 | C34 | 120.3° | 119.9° |
| C33 | C32 | C31 | 119.5° | 119.9° |
| C32 | C33 | H19 | 119.8° | 120.1° |
| C33 | C34 | C18 | 120.2° | 120.0° |
| C34 | C33 | H19 | 119.9° | 120.0° |
| C33 | C34 | H20 | 119.9° | 120.0° |
| C32 | C31 | C30 | 120.3° | 119.9° |
| C32 | C31 | H18 | 119.9° | 120.0° |
| C34 | C18 | C30 | 119.1° | 120.1° |
| C34 | C18 | C17 | 120.7° | 120.0° |
| C18 | C34 | H20 | 119.9° | 119.9° |
| C31 | C30 | C18 | 120.1° | 120.0° |
| C31 | C30 | H17 | 119.9° | 120.0° |
| C30 | C31 | H18 | 119.8° | 120.0° |
| C30 | C18 | C17 | 120.1° | 119.9° |
| C18 | C30 | H17 | 120.0° | 120.0° |
| C18 | C17 | C16 | 110.5° | 109.4° |
| C18 | C17 | H7 | 109.2° | 109.5° |
| C18 | C17 | H8 | 109.2° | 109.4° |
| C17 | C16 | C19 | 110.3° | 109.5° |
| C17 | C16 | N15 | 110.0° | 109.5° |
| C17 | C16 | H6 | 108.5° | 109.5° |
| C16 | C17 | H7 | 109.2° | 109.5° |
| C16 | C17 | H8 | 109.2° | 109.4° |
| C22 | O21 | C19 | 114.9° | 117.0° |
| O21 | C22 | H9 | 109.5° | 109.5° |
| O21 | C22 | H10 | 109.5° | 109.5° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| O21 | C19 | C16 | 115.2° | 120.0° |
| O21 | C19 | O20 | 123.9° | 119.9° |
| C19 | C16 | N15 | 108.8° | 109.5° |
| C16 | C19 | O20 | 120.9° | 120.0° |
| C19 | C16 | H6 | 109.2° | 109.5° |
| C16 | N15 | C11 | 122.4° | 120.0° |
| C16 | N15 | H5 | 118.8° | 120.0° |
| N15 | C16 | H6 | 110.0° | 109.5° |
| O14 | C11 | N15 | 123.8° | 120.0° |
| O14 | C11 | C02 | 118.8° | 120.0° |
| N15 | C11 | C02 | 117.4° | 120.0° |
| C11 | N15 | H5 | 118.8° | 120.0° |
| C11 | C02 | N01 | 118.2° | 118.8° |
| C11 | C02 | C03 | 121.6° | 118.8° |
| C02 | N01 | C06 | 122.0° | 122.4° |
| N01 | C02 | C03 | 120.2° | 122.4° |
| N01 | C06 | C10 | 118.7° | 120.9° |
| N01 | C06 | C05 | 120.9° | 119.9° |
| C02 | C03 | C04 | 120.0° | 119.4° |
| C02 | C03 | H1 | 120.0° | 120.3° |
| C06 | C10 | C09 | 120.9° | 120.1° |
| C10 | C06 | C05 | 120.4° | 119.2° |
| C06 | C10 | H4 | 119.6° | 120.0° |
| C10 | C09 | C08 | 120.3° | 121.0° |
| C10 | C09 | H3 | 119.9° | 119.5° |
| C09 | C10 | H4 | 119.5° | 119.9° |
| C06 | C05 | C04 | 118.2° | 118.6° |
| C06 | C05 | C07 | 118.3° | 120.0° |
| C03 | C04 | C05 | 118.7° | 117.3° |
| C03 | C04 | C12 | 117.8° | 121.4° |
| C04 | C03 | H1 | 120.0° | 120.4° |
| C09 | C08 | C07 | 118.7° | 120.5° |
| C09 | C08 | C13 | 119.5° | 119.8° |
| C08 | C09 | H3 | 119.9° | 119.5° |
| C04 | C05 | C07 | 123.5° | 121.4° |
| C05 | C04 | C12 | 123.5° | 121.3° |
| C05 | C07 | C08 | 121.4° | 119.4° |
| C05 | C07 | H2 | 119.3° | 120.3° |
| C04 | C12 | O23 | 118.8° | 120.0° |
| C04 | C12 | O24 | 120.0° | 120.0° |
| O23 | C12 | O24 | 121.2° | 120.0° |
| C28 | C29 | C13 | 120.9° | 119.9° |
| C29 | C28 | C27 | 120.2° | 120.2° |
| C29 | C28 | H15 | 119.9° | 119.8° |
| C28 | C29 | H16 | 119.5° | 120.1° |
| C29 | C13 | C08 | 120.8° | 120.2° |
| C29 | C13 | C25 | 118.7° | 119.7° |
| C13 | C29 | H16 | 119.6° | 120.0° |
| C07 | C08 | C13 | 121.8° | 119.7° |
| C08 | C07 | H2 | 119.3° | 120.3° |
| C08 | C13 | C25 | 120.5° | 120.1° |
| C12 | O24 | H12 | 109.5° | 117.0° |
| C28 | C27 | C26 | 119.5° | 120.2° |
| C28 | C27 | H14 | 120.2° | 119.9° |
| C27 | C28 | H15 | 119.9° | 120.0° |
| C13 | C25 | C26 | 120.5° | 119.9° |
| C13 | C25 | H13 | 119.8° | 120.1° |
| C27 | C26 | C25 | 120.2° | 120.1° |
| C27 | C26 | CL | 120.0° | 119.9° |
| C26 | C27 | H14 | 120.2° | 119.9° |
| C25 | C26 | CL | 119.7° | 120.0° |
| C26 | C25 | H13 | 119.8° | 120.0° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O36 | C32 | C33 | C31 | 178.4° | 180.0° |
| O36 | C32 | C33 | C34 | 172.5° | 179.8° |
| O36 | C32 | C31 | C30 | 178.1° | 180.0° |
| O36 | C32 | C31 | H18 | 1.9° | 0.0° |
| O36 | C32 | C33 | H19 | 7.6° | 0.0° |
| C32 | C33 | C34 | H19 | 180.0° | 179.8° |
| C32 | C33 | C34 | C18 | 6.5° | 0.5° |
| C33 | C32 | C31 | C30 | 0.4° | 0.0° |
| C33 | C32 | C31 | H18 | 179.6° | 180.0° |
| C32 | C33 | C34 | H20 | 173.5° | 180.0° |
| C33 | C32 | O36 | H21 | 180.0° | 90.0° |
| C34 | C33 | C32 | C31 | 6.0° | 0.2° |
| C33 | C34 | C18 | H20 | 180.0° | 179.5° |
| C33 | C34 | C18 | C30 | 1.4° | 0.5° |
| C33 | C34 | C18 | C17 | 175.5° | 179.8° |
| C32 | C31 | C30 | H18 | 180.0° | 180.0° |
| C32 | C31 | C30 | C18 | 4.7° | 0.0° |
| C32 | C31 | C30 | H17 | 175.3° | 180.0° |
| C31 | C32 | C33 | H19 | 174.0° | 179.9° |
| C31 | C32 | O36 | H21 | 1.6° | 90.1° |
| C34 | C18 | C30 | C31 | 4.2° | 0.3° |
| C34 | C18 | C30 | C17 | 176.9° | 179.7° |
| C34 | C18 | C17 | C16 | 103.0° | 90.3° |
| C34 | C18 | C17 | H7 | 136.8° | 149.7° |
| C34 | C18 | C17 | H8 | 17.2° | 29.7° |
| C34 | C18 | C30 | H17 | 175.8° | 179.7° |
| C18 | C34 | C33 | H19 | 173.5° | 179.7° |
| C31 | C30 | C18 | H17 | 180.0° | 180.0° |
| C31 | C30 | C18 | C17 | 178.9° | 180.0° |
| C30 | C18 | C17 | C16 | 80.1° | 90.0° |
| C30 | C18 | C17 | H7 | 40.1° | 30.0° |
| C30 | C18 | C17 | H8 | 159.7° | 150.1° |
| C18 | C30 | C31 | H18 | 175.3° | 180.0° |
| C30 | C18 | C34 | H20 | 178.6° | 180.0° |
| C18 | C17 | C16 | H7 | 120.2° | 120.1° |
| C18 | C17 | C16 | H8 | 120.2° | 119.9° |
| C18 | C17 | C16 | C19 | 52.5° | 175.0° |
| C18 | C17 | C16 | N15 | 67.6° | 65.1° |
| C18 | C17 | C16 | H6 | 172.0° | 54.9° |
| C18 | C17 | H7 | H8 | 119.5° | 120.0° |
| C17 | C18 | C30 | H17 | 1.1° | 0.0° |
| C17 | C18 | C34 | H20 | 4.4° | 0.3° |
| C17 | C16 | C19 | O21 | 59.0° | 60.0° |
| C17 | C16 | C19 | N15 | 120.8° | 120.0° |
| C17 | C16 | C19 | H6 | 119.1° | 120.0° |
| C17 | C16 | N15 | H6 | 119.5° | 120.0° |
| C17 | C16 | C19 | O20 | 122.0° | 120.0° |
| C17 | C16 | N15 | C11 | 80.4° | 155.0° |
| C17 | C16 | N15 | H5 | 99.6° | 25.0° |
| C16 | C17 | H7 | H8 | 119.5° | 120.0° |
| C22 | O21 | C19 | C16 | 179.4° | 180.0° |
| C22 | O21 | C19 | O20 | 0.4° | 0.0° |
| O21 | C22 | H9 | H10 | 120.0° | 120.0° |
| O21 | C22 | H9 | H11 | 120.0° | 120.0° |
| O21 | C22 | H10 | H11 | 120.0° | 120.1° |
| O21 | C19 | C16 | O20 | 179.0° | 180.0° |
| O21 | C19 | C16 | N15 | 179.8° | 180.0° |
| O21 | C19 | C16 | H6 | 60.1° | 60.0° |
| C19 | O21 | C22 | H9 | 180.0° | 60.0° |
| C19 | O21 | C22 | H10 | 60.0° | 60.0° |
| C19 | O21 | C22 | H11 | 60.0° | 180.0° |
| C19 | C16 | N15 | H6 | 119.6° | 120.0° |
| C19 | C16 | N15 | C11 | 158.7° | 85.0° |
| C19 | C16 | N15 | H5 | 21.3° | 95.0° |
| C19 | C16 | C17 | H7 | 172.7° | 65.0° |
| C19 | C16 | C17 | H8 | 67.7° | 55.1° |
| C16 | N15 | C11 | O14 | 0.5° | 0.0° |
| N15 | C16 | C19 | O20 | 1.2° | 0.0° |
| C16 | N15 | C11 | H5 | 180.0° | 180.0° |
| C16 | N15 | C11 | C02 | 179.6° | 180.0° |
| N15 | C16 | C17 | H7 | 52.6° | 55.0° |
| N15 | C16 | C17 | H8 | 172.3° | 175.0° |
| O14 | C11 | N15 | C02 | 179.9° | 179.9° |
| O14 | C11 | C02 | N01 | 154.5° | 180.0° |
| O14 | C11 | C02 | C03 | 27.9° | 0.0° |
| O14 | C11 | N15 | H5 | 179.5° | 180.0° |
| O20 | C19 | C16 | H6 | 118.9° | 120.0° |
| N15 | C11 | C02 | N01 | 25.3° | 0.0° |
| N15 | C11 | C02 | C03 | 152.3° | 180.0° |
| C11 | N15 | C16 | H6 | 39.1° | 35.0° |
| C11 | C02 | N01 | C03 | 177.7° | 180.0° |
| C11 | C02 | N01 | C06 | 178.4° | 180.0° |
| C11 | C02 | C03 | C04 | 177.2° | 180.0° |
| C11 | C02 | C03 | H1 | 2.8° | 0.0° |
| C02 | C11 | N15 | H5 | 0.4° | 0.1° |
| C02 | N01 | C06 | C10 | 179.5° | 180.0° |
| C02 | N01 | C06 | C05 | 1.3° | 0.0° |
| N01 | C02 | C03 | C04 | 0.4° | 0.0° |
| N01 | C02 | C03 | H1 | 179.6° | 180.0° |
| C06 | N01 | C02 | C03 | 0.7° | 0.0° |
| N01 | C06 | C10 | C05 | 179.2° | 179.9° |
| N01 | C06 | C10 | C09 | 179.9° | 180.0° |
| N01 | C06 | C05 | C04 | 0.9° | 0.0° |
| N01 | C06 | C05 | C07 | 179.7° | 180.0° |
| N01 | C06 | C10 | H4 | 0.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | C12 | 179.5° | 180.0° |
| C06 | C10 | C09 | H4 | 180.0° | 180.0° |
| C06 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | C06 | C05 | C04 | 180.0° | 180.0° |
| C10 | C06 | C05 | C07 | 1.1° | 0.1° |
| C06 | C10 | C09 | H3 | 179.4° | 180.0° |
| C09 | C10 | C06 | C05 | 0.7° | 0.0° |
| C10 | C09 | C08 | H3 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 1.3° | 0.0° |
| C10 | C09 | C08 | C13 | 179.1° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | C07 | 178.8° | 180.0° |
| C06 | C05 | C04 | C12 | 178.8° | 179.9° |
| C06 | C05 | C07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C07 | H2 | 179.6° | 180.0° |
| C05 | C06 | C10 | H4 | 179.3° | 179.9° |
| C03 | C04 | C05 | C12 | 178.6° | 179.9° |
| C03 | C04 | C05 | C07 | 178.6° | 180.0° |
| C03 | C04 | C12 | O23 | 51.5° | 174.4° |
| C03 | C04 | C12 | O24 | 129.9° | 5.6° |
| C09 | C08 | C07 | C05 | 0.9° | 0.0° |
| C09 | C08 | C13 | C29 | 38.1° | 179.7° |
| C09 | C08 | C07 | C13 | 179.5° | 180.0° |
| C09 | C08 | C13 | C25 | 140.6° | 0.0° |
| C09 | C08 | C07 | H2 | 179.1° | 180.0° |
| C08 | C09 | C10 | H4 | 179.4° | 180.0° |
| C05 | C04 | C12 | O23 | 127.1° | 5.7° |
| C04 | C05 | C07 | C08 | 179.1° | 180.0° |
| C05 | C04 | C12 | O24 | 51.5° | 174.3° |
| C05 | C04 | C03 | H1 | 179.2° | 180.0° |
| C04 | C05 | C07 | H2 | 0.9° | 0.0° |
| C07 | C05 | C04 | C12 | 0.0° | 0.0° |
| C05 | C07 | C08 | H2 | 180.0° | 180.0° |
| C05 | C07 | C08 | C13 | 179.6° | 180.0° |
| C04 | C12 | O23 | O24 | 178.6° | 180.0° |
| C12 | C04 | C03 | H1 | 0.5° | 0.1° |
| C04 | C12 | O24 | H12 | 178.6° | 180.0° |
| O23 | C12 | O24 | H12 | 0.0° | 0.0° |
| C28 | C29 | C13 | H16 | 180.0° | 179.5° |
| C28 | C29 | C13 | C08 | 179.2° | 179.7° |
| C29 | C28 | C27 | H15 | 180.0° | 179.7° |
| C28 | C29 | C13 | C25 | 0.5° | 0.5° |
| C29 | C28 | C27 | C26 | 0.2° | 0.3° |
| C29 | C28 | C27 | H14 | 179.8° | 179.7° |
| C29 | C13 | C08 | C07 | 142.3° | 0.2° |
| C29 | C13 | C08 | C25 | 178.7° | 179.8° |
| C13 | C29 | C28 | C27 | 0.1° | 0.5° |
| C29 | C13 | C25 | C26 | 0.6° | 0.2° |
| C29 | C13 | C25 | H13 | 179.4° | 179.8° |
| C13 | C29 | C28 | H15 | 179.9° | 179.7° |
| C07 | C08 | C13 | C25 | 39.0° | 180.0° |
| C07 | C08 | C09 | H3 | 178.7° | 180.0° |
| C08 | C13 | C25 | C26 | 179.3° | 180.0° |
| C13 | C08 | C07 | H2 | 0.4° | 0.0° |
| C13 | C08 | C09 | H3 | 0.9° | 0.0° |
| C08 | C13 | C25 | H13 | 0.6° | 0.0° |
| C08 | C13 | C29 | H16 | 0.8° | 0.2° |
| C28 | C27 | C26 | H14 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | CL | 178.9° | 180.0° |
| C27 | C28 | C29 | H16 | 179.9° | 180.0° |
| C13 | C25 | C26 | C27 | 0.3° | 0.0° |
| C13 | C25 | C26 | H13 | 180.0° | 180.0° |
| C13 | C25 | C26 | CL | 179.3° | 179.9° |
| C25 | C13 | C29 | H16 | 179.5° | 180.0° |
| C27 | C26 | C25 | CL | 178.9° | 179.9° |
| C27 | C26 | C25 | H13 | 179.6° | 180.0° |
| C26 | C27 | C28 | H15 | 179.8° | 180.0° |
| C25 | C26 | C27 | H14 | 179.9° | 180.0° |
| CL | C26 | C25 | H13 | 0.7° | 0.1° |
| CL | C26 | C27 | H14 | 1.1° | 0.0° |
| H3 | C09 | C10 | H4 | 0.6° | 0.0° |
| H5 | N15 | C16 | H6 | 140.9° | 145.0° |
| H6 | C16 | C17 | H7 | 67.8° | 175.0° |
| H6 | C16 | C17 | H8 | 51.9° | 64.9° |
| H9 | C22 | H10 | H11 | 120.0° | 119.9° |
| H14 | C27 | C28 | H15 | 0.2° | 0.1° |
| H15 | C28 | C29 | H16 | 0.1° | 0.3° |
| H17 | C30 | C31 | H18 | 4.7° | 0.0° |
| H19 | C33 | C34 | H20 | 6.5° | 0.2° |
