0VS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | doub | 1.21Å | 1.28Å | |
| C23 | O24 | sing | 1.34Å | 1.25Å | |
| C23 | C22 | sing | 1.51Å | 1.59Å | |
| C22 | N21 | sing | 1.46Å | 1.48Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| N21 | C20 | sing | 1.35Å | 1.37Å | |
| C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | O26 | doub | 1.21Å | 1.26Å | |
| C20 | C09 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.52Å | |
| C03 | C02 | sing | 1.48Å | 1.50Å | |
| O29 | C05 | doub | 1.21Å | 1.24Å | |
| C05 | C06 | sing | 1.49Å | 1.50Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| C09 | N10 | sing | 1.46Å | 1.47Å | |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| C02 | C27 | sing | 1.41Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| O19 | C11 | doub | 1.21Å | 1.23Å | |
| C06 | C27 | doub | 1.36Å | 1.39Å | |
| C06 | S07 | sing | 1.76Å | 1.83Å | |
| C08 | S07 | sing | 1.81Å | 1.85Å | |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| N10 | C11 | sing | 1.35Å | 1.43Å | |
| N18 | C14 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.59Å | |
| C15 | O17 | doub | 1.21Å | 1.25Å | |
| C15 | O16 | sing | 1.34Å | 1.26Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O16 | H15 | sing | 0.97Å | 0.95Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å | |
| N18 | H17 | sing | 1.01Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å | |
| O24 | H20 | sing | 0.97Å | 0.95Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C23 | O24 | 127.5° | 120.0° |
| O25 | C23 | C22 | 117.1° | 120.0° |
| O24 | C23 | C22 | 115.3° | 120.0° |
| C23 | O24 | H20 | 109.5° | 117.0° |
| C23 | C22 | N21 | 110.9° | 109.5° |
| C23 | C22 | H3 | 109.1° | 109.5° |
| C23 | C22 | H4 | 109.1° | 109.5° |
| C22 | N21 | C20 | 128.8° | 120.0° |
| N21 | C22 | H3 | 109.1° | 109.5° |
| N21 | C22 | H4 | 109.1° | 109.5° |
| C22 | N21 | H19 | 115.6° | 120.0° |
| C32 | C31 | C30 | 121.2° | 120.4° |
| C31 | C32 | C33 | 118.6° | 120.5° |
| C32 | C31 | H22 | 119.4° | 119.8° |
| C31 | C32 | H23 | 120.7° | 119.8° |
| C31 | C30 | C04 | 120.8° | 119.7° |
| C31 | C30 | H21 | 119.6° | 120.1° |
| C30 | C31 | H22 | 119.4° | 119.8° |
| N21 | C20 | O26 | 119.8° | 120.0° |
| N21 | C20 | C09 | 120.3° | 120.0° |
| C20 | N21 | H19 | 115.6° | 120.0° |
| C32 | C33 | C03 | 120.7° | 119.8° |
| C33 | C32 | H23 | 120.7° | 119.7° |
| C32 | C33 | H24 | 119.7° | 120.1° |
| C30 | C04 | C03 | 118.1° | 120.0° |
| C30 | C04 | C05 | 120.4° | 121.1° |
| C04 | C30 | H21 | 119.6° | 120.2° |
| C33 | C03 | C04 | 120.7° | 119.7° |
| C33 | C03 | C02 | 120.9° | 120.8° |
| C03 | C33 | H24 | 119.7° | 120.1° |
| O26 | C20 | C09 | 114.6° | 120.0° |
| C20 | C09 | C08 | 106.6° | 109.5° |
| C20 | C09 | N10 | 117.4° | 109.5° |
| C20 | C09 | H10 | 106.4° | 109.5° |
| C03 | C04 | C05 | 121.5° | 119.0° |
| C04 | C03 | C02 | 118.4° | 119.5° |
| C04 | C05 | O29 | 118.7° | 120.6° |
| C04 | C05 | C06 | 120.1° | 118.9° |
| C03 | C02 | O01 | 119.6° | 119.8° |
| C03 | C02 | C27 | 119.1° | 120.5° |
| O29 | C05 | C06 | 121.3° | 120.5° |
| C05 | C06 | C27 | 117.1° | 120.5° |
| C05 | C06 | S07 | 121.3° | 119.8° |
| C08 | C09 | N10 | 112.4° | 109.5° |
| C09 | C08 | S07 | 112.6° | 109.5° |
| C09 | C08 | H8 | 108.7° | 109.5° |
| C09 | C08 | H9 | 108.7° | 109.5° |
| C08 | C09 | H10 | 106.1° | 109.4° |
| C09 | N10 | C11 | 120.4° | 120.0° |
| N10 | C09 | H10 | 107.2° | 109.5° |
| C09 | N10 | H11 | 119.8° | 120.1° |
| O01 | C02 | C27 | 121.3° | 119.7° |
| C02 | C27 | C06 | 123.8° | 121.6° |
| C02 | C27 | C28 | 110.3° | 119.2° |
| C14 | C13 | C12 | 110.8° | 109.5° |
| C13 | C14 | N18 | 106.6° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C14 | C13 | H1 | 109.1° | 109.5° |
| C14 | C13 | H2 | 109.1° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C13 | C12 | C11 | 117.5° | 109.5° |
| C12 | C13 | H1 | 109.2° | 109.5° |
| C12 | C13 | H2 | 109.2° | 109.4° |
| C13 | C12 | H12 | 107.4° | 109.4° |
| C13 | C12 | H13 | 107.4° | 109.4° |
| O19 | C11 | N10 | 120.4° | 120.0° |
| O19 | C11 | C12 | 120.9° | 120.0° |
| C27 | C06 | S07 | 121.3° | 119.7° |
| C06 | C27 | C28 | 125.8° | 119.2° |
| C06 | S07 | C08 | 120.7° | 100.0° |
| S07 | C08 | H8 | 108.6° | 109.4° |
| S07 | C08 | H9 | 108.7° | 109.5° |
| C27 | C28 | H5 | 109.5° | 109.5° |
| C27 | C28 | H6 | 109.5° | 109.5° |
| C27 | C28 | H7 | 109.5° | 109.5° |
| N10 | C11 | C12 | 118.5° | 120.0° |
| C11 | N10 | H11 | 119.8° | 119.9° |
| N18 | C14 | C15 | 110.4° | 109.4° |
| N18 | C14 | H14 | 110.1° | 109.5° |
| C14 | N18 | H16 | 109.5° | 111.0° |
| C14 | N18 | H17 | 109.5° | 111.0° |
| C11 | C12 | H12 | 107.4° | 109.5° |
| C11 | C12 | H13 | 107.4° | 109.5° |
| C14 | C15 | O17 | 113.8° | 120.1° |
| C14 | C15 | O16 | 121.3° | 120.0° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| O17 | C15 | O16 | 123.4° | 120.0° |
| C15 | O16 | H15 | 109.5° | 117.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C28 | H6 | 109.4° | 109.5° |
| H5 | C28 | H7 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H16 | N18 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | O24 | C22 | 178.8° | 179.9° |
| O25 | C23 | C22 | N21 | 176.1° | 0.0° |
| O25 | C23 | C22 | H3 | 63.7° | 120.0° |
| O25 | C23 | C22 | H4 | 55.8° | 120.0° |
| O25 | C23 | O24 | H20 | 0.0° | 0.1° |
| O24 | C23 | C22 | N21 | 5.0° | 180.0° |
| O24 | C23 | C22 | H3 | 115.2° | 60.0° |
| O24 | C23 | C22 | H4 | 125.2° | 60.1° |
| C23 | C22 | N21 | H3 | 120.2° | 120.0° |
| C23 | C22 | N21 | H4 | 120.3° | 120.0° |
| C23 | C22 | N21 | C20 | 139.0° | 180.0° |
| C23 | C22 | H3 | H4 | 119.3° | 120.0° |
| C23 | C22 | N21 | H19 | 41.0° | 0.1° |
| C22 | C23 | O24 | H20 | 178.8° | 180.0° |
| C22 | N21 | C20 | H19 | 180.0° | 179.9° |
| C22 | N21 | C20 | O26 | 8.8° | 0.0° |
| C22 | N21 | C20 | C09 | 161.7° | 180.0° |
| N21 | C22 | H3 | H4 | 119.3° | 120.0° |
| C32 | C31 | C30 | H22 | 180.0° | 179.9° |
| C31 | C32 | C33 | H23 | 180.0° | 180.0° |
| C32 | C31 | C30 | C04 | 0.3° | 0.1° |
| C31 | C32 | C33 | C03 | 0.2° | 0.1° |
| C32 | C31 | C30 | H21 | 179.7° | 180.0° |
| C31 | C32 | C33 | H24 | 179.8° | 180.0° |
| C30 | C31 | C32 | C33 | 0.3° | 0.1° |
| C31 | C30 | C04 | H21 | 180.0° | 179.9° |
| C31 | C30 | C04 | C03 | 0.2° | 0.0° |
| C31 | C30 | C04 | C05 | 179.8° | 179.9° |
| C30 | C31 | C32 | H23 | 179.7° | 179.9° |
| N21 | C20 | O26 | C09 | 154.4° | 180.0° |
| N21 | C20 | C09 | C08 | 69.1° | 60.0° |
| N21 | C20 | C09 | N10 | 163.8° | 180.0° |
| C20 | N21 | C22 | H3 | 18.8° | 60.0° |
| C20 | N21 | C22 | H4 | 100.8° | 60.0° |
| N21 | C20 | C09 | H10 | 43.8° | 60.0° |
| C32 | C33 | C03 | H24 | 180.0° | 180.0° |
| C32 | C33 | C03 | C04 | 0.1° | 0.0° |
| C32 | C33 | C03 | C02 | 179.9° | 180.0° |
| C33 | C32 | C31 | H22 | 179.7° | 180.0° |
| C30 | C04 | C03 | C33 | 0.1° | 0.0° |
| C30 | C04 | C03 | C05 | 180.0° | 180.0° |
| C30 | C04 | C03 | C02 | 179.9° | 180.0° |
| C30 | C04 | C05 | O29 | 0.0° | 0.0° |
| C30 | C04 | C05 | C06 | 179.8° | 180.0° |
| C04 | C30 | C31 | H22 | 179.7° | 180.0° |
| C33 | C03 | C04 | C02 | 179.9° | 180.0° |
| C33 | C03 | C04 | C05 | 179.9° | 179.9° |
| C33 | C03 | C02 | O01 | 0.6° | 0.1° |
| C33 | C03 | C02 | C27 | 179.9° | 179.8° |
| C03 | C33 | C32 | H23 | 179.8° | 180.0° |
| O26 | C20 | C09 | C08 | 85.2° | 120.0° |
| O26 | C20 | C09 | N10 | 41.9° | 0.1° |
| O26 | C20 | C09 | H10 | 161.9° | 120.0° |
| O26 | C20 | N21 | H19 | 171.2° | 179.9° |
| C20 | C09 | C08 | N10 | 130.0° | 120.0° |
| C20 | C09 | C08 | H10 | 113.2° | 120.0° |
| C20 | C09 | N10 | H10 | 119.6° | 120.0° |
| C20 | C09 | C08 | S07 | 148.2° | 180.0° |
| C20 | C09 | N10 | C11 | 98.9° | 85.0° |
| C20 | C09 | C08 | H8 | 91.3° | 60.0° |
| C20 | C09 | C08 | H9 | 27.8° | 60.0° |
| C20 | C09 | N10 | H11 | 81.1° | 95.0° |
| C09 | C20 | N21 | H19 | 18.3° | 0.1° |
| C03 | C04 | C05 | O29 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C02 | O01 | 179.4° | 180.0° |
| C04 | C03 | C02 | C27 | 0.0° | 0.3° |
| C03 | C04 | C30 | H21 | 179.8° | 180.0° |
| C04 | C03 | C33 | H24 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | O29 | C06 | 179.8° | 180.0° |
| C04 | C05 | C06 | C27 | 0.5° | 0.2° |
| C04 | C05 | C06 | S07 | 175.1° | 180.0° |
| C05 | C04 | C30 | H21 | 0.2° | 0.0° |
| C03 | C02 | O01 | C27 | 179.4° | 179.7° |
| C03 | C02 | C27 | C06 | 0.4° | 0.5° |
| C03 | C02 | C27 | C28 | 177.7° | 179.7° |
| C02 | C03 | C33 | H24 | 0.1° | 0.0° |
| O29 | C05 | C06 | C27 | 179.7° | 179.8° |
| O29 | C05 | C06 | S07 | 5.1° | 0.0° |
| C05 | C06 | C27 | C02 | 0.6° | 0.5° |
| C05 | C06 | C27 | S07 | 174.6° | 179.8° |
| C05 | C06 | S07 | C08 | 74.2° | 66.0° |
| C05 | C06 | C27 | C28 | 177.6° | 179.8° |
| C08 | C09 | N10 | H10 | 116.2° | 120.0° |
| C09 | C08 | S07 | C06 | 63.8° | 174.9° |
| C09 | C08 | S07 | H8 | 120.5° | 120.0° |
| C09 | C08 | S07 | H9 | 120.4° | 120.0° |
| C08 | C09 | N10 | C11 | 136.9° | 155.0° |
| C09 | C08 | H8 | H9 | 118.6° | 120.0° |
| C08 | C09 | N10 | H11 | 43.1° | 25.0° |
| C09 | N10 | C11 | O19 | 25.6° | 0.0° |
| N10 | C09 | C08 | S07 | 81.8° | 60.0° |
| C09 | N10 | C11 | H11 | 180.0° | 180.0° |
| C09 | N10 | C11 | C12 | 150.3° | 180.0° |
| N10 | C09 | C08 | H8 | 38.7° | 180.0° |
| N10 | C09 | C08 | H9 | 157.8° | 60.0° |
| O01 | C02 | C27 | C06 | 179.8° | 179.8° |
| O01 | C02 | C27 | C28 | 2.8° | 0.0° |
| C02 | C27 | C06 | C28 | 176.9° | 179.7° |
| C02 | C27 | C06 | S07 | 175.2° | 179.7° |
| C02 | C27 | C28 | H5 | 180.0° | 5.0° |
| C02 | C27 | C28 | H6 | 60.0° | 115.1° |
| C02 | C27 | C28 | H7 | 60.0° | 125.0° |
| C14 | C13 | C12 | H1 | 120.2° | 120.0° |
| C14 | C13 | C12 | H2 | 120.2° | 120.0° |
| C13 | C14 | N18 | C15 | 121.9° | 120.0° |
| C13 | C14 | N18 | H14 | 118.3° | 120.1° |
| C14 | C13 | C12 | C11 | 116.9° | 180.0° |
| C13 | C14 | C15 | H14 | 120.6° | 120.0° |
| C13 | C14 | C15 | O17 | 24.5° | 100.0° |
| C13 | C14 | C15 | O16 | 168.8° | 80.0° |
| C14 | C13 | H1 | H2 | 119.4° | 120.0° |
| C14 | C13 | C12 | H12 | 4.2° | 60.0° |
| C14 | C13 | C12 | H13 | 121.9° | 60.0° |
| C13 | C14 | N18 | H16 | 180.0° | 59.9° |
| C13 | C14 | N18 | H17 | 60.0° | 63.9° |
| C13 | C12 | C11 | O19 | 49.5° | 0.0° |
| C13 | C12 | C11 | N10 | 126.3° | 180.0° |
| C12 | C13 | C14 | N18 | 80.9° | 65.0° |
| C13 | C12 | C11 | H12 | 121.1° | 120.0° |
| C13 | C12 | C11 | H13 | 121.1° | 120.0° |
| C12 | C13 | C14 | C15 | 39.9° | 175.0° |
| C12 | C13 | H1 | H2 | 119.4° | 120.0° |
| C13 | C12 | H12 | H13 | 116.4° | 119.9° |
| C12 | C13 | C14 | H14 | 160.2° | 55.0° |
| O19 | C11 | N10 | C12 | 175.8° | 180.0° |
| O19 | C11 | N10 | H11 | 154.5° | 180.0° |
| O19 | C11 | C12 | H12 | 71.7° | 120.0° |
| O19 | C11 | C12 | H13 | 170.6° | 120.0° |
| C27 | C06 | S07 | C08 | 111.5° | 114.2° |
| C06 | C27 | C28 | H5 | 2.7° | 175.3° |
| C06 | C27 | C28 | H6 | 122.7° | 64.6° |
| C06 | C27 | C28 | H7 | 117.3° | 55.3° |
| S07 | C06 | C27 | C28 | 7.9° | 0.0° |
| C06 | S07 | C08 | H8 | 175.7° | 54.9° |
| C06 | S07 | C08 | H9 | 56.6° | 65.1° |
| S07 | C08 | H8 | H9 | 118.5° | 120.0° |
| S07 | C08 | C09 | H10 | 35.1° | 60.0° |
| C27 | C28 | H5 | H6 | 120.0° | 120.1° |
| C27 | C28 | H5 | H7 | 120.0° | 120.0° |
| C27 | C28 | H6 | H7 | 120.0° | 120.0° |
| C11 | N10 | C09 | H10 | 20.7° | 35.0° |
| N10 | C11 | C12 | H12 | 112.5° | 60.0° |
| N10 | C11 | C12 | H13 | 5.2° | 60.0° |
| N18 | C14 | C15 | H14 | 120.8° | 120.0° |
| N18 | C14 | C15 | O17 | 143.1° | 20.0° |
| N18 | C14 | C15 | O16 | 50.1° | 160.0° |
| N18 | C14 | C13 | H1 | 158.9° | 175.0° |
| N18 | C14 | C13 | H2 | 39.3° | 55.0° |
| C14 | N18 | H16 | H17 | 120.0° | 123.9° |
| C11 | C12 | C13 | H1 | 122.9° | 60.0° |
| C11 | C12 | C13 | H2 | 3.3° | 60.0° |
| C12 | C11 | N10 | H11 | 29.7° | 0.0° |
| C11 | C12 | H12 | H13 | 116.4° | 120.1° |
| C14 | C15 | O17 | O16 | 166.4° | 180.0° |
| C15 | C14 | C13 | H1 | 80.3° | 55.0° |
| C15 | C14 | C13 | H2 | 160.1° | 65.0° |
| C14 | C15 | O16 | H15 | 165.4° | 180.0° |
| C15 | C14 | N18 | H16 | 58.1° | 60.1° |
| C15 | C14 | N18 | H17 | 61.9° | 176.1° |
| O17 | C15 | C14 | H14 | 96.1° | 140.0° |
| O17 | C15 | O16 | H15 | 0.0° | 0.1° |
| O16 | C15 | C14 | H14 | 70.6° | 40.0° |
| H1 | C13 | C12 | H12 | 116.0° | 60.0° |
| H1 | C13 | C12 | H13 | 1.7° | 180.0° |
| H1 | C13 | C14 | H14 | 39.9° | 65.0° |
| H2 | C13 | C12 | H12 | 124.4° | 180.0° |
| H2 | C13 | C12 | H13 | 117.9° | 60.0° |
| H2 | C13 | C14 | H14 | 79.6° | 175.0° |
| H3 | C22 | N21 | H19 | 161.2° | 120.1° |
| H4 | C22 | N21 | H19 | 79.2° | 119.9° |
| H5 | C28 | H6 | H7 | 120.0° | 120.0° |
| H8 | C08 | C09 | H10 | 155.5° | 60.0° |
| H9 | C08 | C09 | H10 | 85.4° | 180.0° |
| H10 | C09 | N10 | H11 | 159.3° | 145.0° |
| H14 | C14 | N18 | H16 | 61.7° | 180.0° |
| H14 | C14 | N18 | H17 | 178.3° | 56.1° |
| H21 | C30 | C31 | H22 | 0.3° | 0.1° |
| H22 | C31 | C32 | H23 | 0.4° | 0.0° |
| H23 | C32 | C33 | H24 | 0.2° | 0.0° |
