J2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C08 | doub | 1.21Å | 1.19Å | |
| C09 | C08 | sing | 1.52Å | 1.56Å | |
| C09 | S10 | sing | 1.84Å | 1.75Å | |
| C08 | N07 | sing | 1.33Å | 1.31Å | |
| C05 | C06 | sing | 1.54Å | 1.49Å | |
| C05 | C04 | sing | 1.52Å | 1.51Å | |
| C06 | N01 | sing | 1.47Å | 1.51Å | |
| N07 | C12 | sing | 1.47Å | 1.49Å | |
| N07 | C04 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| S10 | C04 | sing | 1.83Å | 1.83Å | |
| C04 | C03 | sing | 1.52Å | 1.50Å | |
| O20 | C18 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | O17 | sing | 1.34Å | 1.39Å | Aromatic |
| N01 | C18 | sing | 1.35Å | 1.32Å | |
| N01 | C02 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C03 | C02 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | CL1 | sing | 1.80Å | 1.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C08 | C09 | 119.2° | 121.8° |
| O11 | C08 | N07 | 123.2° | 121.8° |
| C08 | C09 | S10 | 102.6° | 102.2° |
| C09 | C08 | N07 | 117.5° | 116.3° |
| C08 | C09 | H11 | 111.2° | 110.8° |
| C08 | C09 | H12 | 111.2° | 110.9° |
| C09 | S10 | C04 | 95.4° | 94.0° |
| S10 | C09 | H11 | 111.2° | 110.8° |
| S10 | C09 | H12 | 111.2° | 110.8° |
| C08 | N07 | C12 | 126.1° | 121.1° |
| C08 | N07 | C04 | 114.9° | 117.8° |
| C06 | C05 | C04 | 111.7° | 109.4° |
| C05 | C06 | N01 | 112.8° | 108.5° |
| C06 | C05 | H7 | 108.9° | 109.5° |
| C06 | C05 | H8 | 108.9° | 109.5° |
| C05 | C06 | H9 | 108.6° | 109.6° |
| C05 | C06 | H10 | 108.6° | 109.6° |
| C05 | C04 | N07 | 107.7° | 111.1° |
| C05 | C04 | S10 | 110.2° | 109.8° |
| C05 | C04 | C03 | 111.0° | 111.2° |
| C04 | C05 | H7 | 108.9° | 109.7° |
| C04 | C05 | H8 | 108.9° | 109.3° |
| C06 | N01 | C18 | 119.5° | 120.6° |
| C06 | N01 | C02 | 119.8° | 118.9° |
| N01 | C06 | H9 | 108.7° | 109.9° |
| N01 | C06 | H10 | 108.6° | 109.6° |
| C12 | N07 | C04 | 118.8° | 121.2° |
| N07 | C12 | C13 | 118.1° | 109.5° |
| N07 | C12 | H1 | 107.2° | 109.5° |
| N07 | C12 | H2 | 107.2° | 109.5° |
| N07 | C04 | S10 | 105.2° | 103.6° |
| N07 | C04 | C03 | 111.9° | 111.1° |
| C12 | C13 | C14 | 126.3° | 125.8° |
| C12 | C13 | O17 | 126.2° | 125.8° |
| C13 | C12 | H1 | 107.3° | 109.5° |
| C13 | C12 | H2 | 107.3° | 109.5° |
| S10 | C04 | C03 | 110.7° | 109.7° |
| C04 | C03 | C02 | 111.5° | 109.4° |
| C04 | C03 | H5 | 108.9° | 109.5° |
| C04 | C03 | H6 | 108.9° | 109.4° |
| O20 | C18 | N01 | 121.4° | 120.0° |
| O20 | C18 | C19 | 117.2° | 120.0° |
| C13 | C14 | C15 | 108.1° | 106.8° |
| C14 | C13 | O17 | 107.4° | 108.4° |
| C13 | C14 | H13 | 126.0° | 126.6° |
| C14 | C15 | C16 | 108.0° | 106.8° |
| C15 | C14 | H13 | 125.9° | 126.6° |
| C14 | C15 | H14 | 126.0° | 126.6° |
| C13 | O17 | C16 | 108.6° | 109.5° |
| C18 | N01 | C02 | 120.6° | 120.5° |
| N01 | C18 | C19 | 121.1° | 120.0° |
| N01 | C02 | C03 | 109.1° | 108.7° |
| N01 | C02 | H3 | 109.5° | 109.7° |
| N01 | C02 | H4 | 109.6° | 109.6° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C18 | C19 | H17 | 109.6° | 109.5° |
| C18 | C19 | CL1 | 109.2° | 109.4° |
| C03 | C02 | H3 | 109.6° | 109.5° |
| C03 | C02 | H4 | 109.6° | 109.7° |
| C02 | C03 | H5 | 109.0° | 109.5° |
| C02 | C03 | H6 | 109.0° | 109.5° |
| C15 | C16 | O17 | 107.9° | 108.4° |
| C16 | C15 | H14 | 126.0° | 126.6° |
| C15 | C16 | H15 | 126.1° | 125.8° |
| O17 | C16 | H15 | 126.0° | 125.8° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.4° | 109.6° |
| H5 | C03 | H6 | 109.4° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.7° |
| H11 | C09 | H12 | 109.4° | 110.9° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | CL1 | 109.5° | 109.4° |
| H17 | C19 | CL1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C08 | C09 | N07 | 177.0° | 179.9° |
| O11 | C08 | C09 | S10 | 165.1° | 163.8° |
| O11 | C08 | N07 | C12 | 5.6° | 0.0° |
| O11 | C08 | N07 | C04 | 179.7° | 180.0° |
| O11 | C08 | C09 | H11 | 46.2° | 45.7° |
| O11 | C08 | C09 | H12 | 76.0° | 78.0° |
| C08 | C09 | S10 | H11 | 118.9° | 118.1° |
| C08 | C09 | S10 | H12 | 118.9° | 118.2° |
| C09 | C08 | N07 | C12 | 177.6° | 180.0° |
| C09 | C08 | N07 | C04 | 2.9° | 0.1° |
| C08 | C09 | S10 | C04 | 17.4° | 21.3° |
| C08 | C09 | H11 | H12 | 123.2° | 123.7° |
| S10 | C09 | C08 | N07 | 11.9° | 16.2° |
| C09 | S10 | C04 | C05 | 96.0° | 97.2° |
| C09 | S10 | C04 | N07 | 19.8° | 21.6° |
| C09 | S10 | C04 | C03 | 140.7° | 140.4° |
| S10 | C09 | H11 | H12 | 123.2° | 123.6° |
| C08 | N07 | C04 | C05 | 101.8° | 101.5° |
| C08 | N07 | C12 | C04 | 174.5° | 180.0° |
| C08 | N07 | C12 | C13 | 85.7° | 81.0° |
| C08 | N07 | C04 | S10 | 15.8° | 16.3° |
| C08 | N07 | C04 | C03 | 136.0° | 134.1° |
| C08 | N07 | C12 | H1 | 153.1° | 159.1° |
| C08 | N07 | C12 | H2 | 35.6° | 39.1° |
| N07 | C08 | C09 | H11 | 130.7° | 134.4° |
| N07 | C08 | C09 | H12 | 107.1° | 101.9° |
| C06 | C05 | C04 | H7 | 120.3° | 120.1° |
| C06 | C05 | C04 | H8 | 120.3° | 119.9° |
| C05 | C06 | N01 | H9 | 120.5° | 119.8° |
| C05 | C06 | N01 | H10 | 120.5° | 119.6° |
| C06 | C05 | C04 | N07 | 178.2° | 64.6° |
| C06 | C05 | C04 | S10 | 67.5° | 178.6° |
| C06 | C05 | C04 | C03 | 55.5° | 59.8° |
| C05 | C06 | N01 | C18 | 142.4° | 125.8° |
| C05 | C06 | N01 | C02 | 40.9° | 54.5° |
| C06 | C05 | H7 | H8 | 119.0° | 120.1° |
| C05 | C06 | H9 | H10 | 118.5° | 120.4° |
| C04 | C05 | C06 | N01 | 43.6° | 53.8° |
| C05 | C04 | N07 | C12 | 73.3° | 78.5° |
| C05 | C04 | N07 | S10 | 117.5° | 117.8° |
| C05 | C04 | N07 | C03 | 122.3° | 124.4° |
| C05 | C04 | S10 | C03 | 123.2° | 122.4° |
| C05 | C04 | C03 | C02 | 61.8° | 59.7° |
| C05 | C04 | C03 | H5 | 58.6° | 60.3° |
| C05 | C04 | C03 | H6 | 177.9° | 179.6° |
| C04 | C05 | H7 | H8 | 119.0° | 119.9° |
| C04 | C05 | C06 | H9 | 76.9° | 66.2° |
| C04 | C05 | C06 | H10 | 164.1° | 173.4° |
| C06 | N01 | C18 | O20 | 1.7° | 179.7° |
| C06 | N01 | C18 | C02 | 176.7° | 179.8° |
| C06 | N01 | C18 | C19 | 174.5° | 0.2° |
| C06 | N01 | C02 | C03 | 45.1° | 54.5° |
| C06 | N01 | C02 | H3 | 74.8° | 174.2° |
| C06 | N01 | C02 | H4 | 165.1° | 65.4° |
| N01 | C06 | C05 | H7 | 76.7° | 66.5° |
| N01 | C06 | C05 | H8 | 163.9° | 173.5° |
| N01 | C06 | H9 | H10 | 118.5° | 120.5° |
| N07 | C12 | C13 | H1 | 121.2° | 120.0° |
| N07 | C12 | C13 | H2 | 121.2° | 120.0° |
| C12 | N07 | C04 | S10 | 169.1° | 163.7° |
| C12 | N07 | C04 | C03 | 48.9° | 45.9° |
| N07 | C12 | C13 | C14 | 89.1° | 82.6° |
| N07 | C12 | C13 | O17 | 94.1° | 97.6° |
| N07 | C12 | H1 | H2 | 116.1° | 120.0° |
| C04 | N07 | C12 | C13 | 99.8° | 99.0° |
| N07 | C04 | S10 | C03 | 121.0° | 118.8° |
| N07 | C04 | C03 | C02 | 177.9° | 64.7° |
| C04 | N07 | C12 | H1 | 21.4° | 21.0° |
| C04 | N07 | C12 | H2 | 138.9° | 141.0° |
| N07 | C04 | C03 | H5 | 61.8° | 175.3° |
| N07 | C04 | C03 | H6 | 57.6° | 55.3° |
| N07 | C04 | C05 | H7 | 57.9° | 175.3° |
| N07 | C04 | C05 | H8 | 61.4° | 55.3° |
| C12 | C13 | C14 | O17 | 177.3° | 179.8° |
| C12 | C13 | C14 | C15 | 179.1° | 180.0° |
| C12 | C13 | O17 | C16 | 179.2° | 179.8° |
| C13 | C12 | H1 | H2 | 116.1° | 120.0° |
| C12 | C13 | C14 | H13 | 0.9° | 0.0° |
| S10 | C04 | C03 | C02 | 61.0° | 178.7° |
| S10 | C04 | C03 | H5 | 178.7° | 61.3° |
| S10 | C04 | C03 | H6 | 59.4° | 58.8° |
| S10 | C04 | C05 | H7 | 172.1° | 61.3° |
| S10 | C04 | C05 | H8 | 52.8° | 58.7° |
| C04 | S10 | C09 | H11 | 136.3° | 139.4° |
| C04 | S10 | C09 | H12 | 101.5° | 97.0° |
| C04 | C03 | C02 | N01 | 54.2° | 53.6° |
| C04 | C03 | C02 | H5 | 120.3° | 120.0° |
| C04 | C03 | C02 | H6 | 120.3° | 119.9° |
| C04 | C03 | C02 | H3 | 65.7° | 173.4° |
| C04 | C03 | C02 | H4 | 174.2° | 66.3° |
| C04 | C03 | H5 | H6 | 119.0° | 120.0° |
| C03 | C04 | C05 | H7 | 64.8° | 60.3° |
| C03 | C04 | C05 | H8 | 175.8° | 179.7° |
| O20 | C18 | N01 | C19 | 172.8° | 179.9° |
| O20 | C18 | N01 | C02 | 174.9° | 0.0° |
| O20 | C18 | C19 | H16 | 113.6° | 120.0° |
| O20 | C18 | C19 | H17 | 6.4° | 120.0° |
| O20 | C18 | C19 | CL1 | 126.4° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C13 | O17 | C16 | 1.8° | 0.4° |
| C14 | C13 | C12 | H1 | 149.7° | 37.4° |
| C14 | C13 | C12 | H2 | 32.2° | 157.4° |
| C13 | C14 | C15 | H14 | 179.0° | 180.0° |
| C15 | C14 | C13 | O17 | 1.8° | 0.2° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 0.1° | 0.2° |
| C14 | C15 | C16 | H15 | 179.9° | 179.9° |
| C13 | O17 | C16 | C15 | 1.2° | 0.4° |
| O17 | C13 | C12 | H1 | 27.1° | 142.4° |
| O17 | C13 | C12 | H2 | 144.7° | 22.4° |
| O17 | C13 | C14 | H13 | 178.2° | 179.8° |
| C13 | O17 | C16 | H15 | 178.8° | 179.8° |
| C18 | N01 | C02 | C03 | 138.2° | 125.8° |
| C18 | N01 | C02 | H3 | 101.8° | 6.0° |
| C18 | N01 | C02 | H4 | 18.3° | 114.3° |
| C18 | N01 | C06 | H9 | 97.1° | 114.5° |
| C18 | N01 | C06 | H10 | 21.9° | 6.1° |
| N01 | C18 | C19 | H16 | 59.4° | 60.1° |
| N01 | C18 | C19 | H17 | 179.5° | 60.0° |
| N01 | C18 | C19 | CL1 | 60.5° | 180.0° |
| C02 | N01 | C18 | C19 | 2.2° | 180.0° |
| N01 | C02 | C03 | H3 | 120.0° | 119.8° |
| N01 | C02 | C03 | H4 | 120.0° | 119.8° |
| N01 | C02 | H3 | H4 | 120.1° | 120.4° |
| N01 | C02 | C03 | H5 | 66.1° | 66.4° |
| N01 | C02 | C03 | H6 | 174.5° | 173.5° |
| C02 | N01 | C06 | H9 | 79.6° | 65.3° |
| C02 | N01 | C06 | H10 | 161.4° | 174.1° |
| C18 | C19 | H16 | H17 | 120.1° | 120.0° |
| C18 | C19 | H16 | CL1 | 119.8° | 119.9° |
| C18 | C19 | H17 | CL1 | 119.8° | 120.0° |
| C03 | C02 | H3 | H4 | 120.1° | 120.4° |
| C02 | C03 | H5 | H6 | 119.1° | 120.1° |
| C15 | C16 | O17 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H13 | 179.0° | 180.0° |
| O17 | C16 | C15 | H14 | 179.9° | 179.7° |
| H3 | C02 | C03 | H5 | 173.9° | 53.4° |
| H3 | C02 | C03 | H6 | 54.6° | 66.7° |
| H4 | C02 | C03 | H5 | 53.9° | 173.7° |
| H4 | C02 | C03 | H6 | 65.5° | 53.7° |
| H7 | C05 | C06 | H9 | 162.8° | 173.6° |
| H7 | C05 | C06 | H10 | 43.7° | 53.1° |
| H8 | C05 | C06 | H9 | 43.4° | 53.6° |
| H8 | C05 | C06 | H10 | 75.6° | 66.9° |
| H13 | C14 | C15 | H14 | 1.0° | 0.1° |
| H14 | C15 | C16 | H15 | 0.1° | 0.1° |
| H16 | C19 | H17 | CL1 | 120.1° | 120.0° |
