RRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| C4 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C13 | sing | 1.50Å | 1.52Å | |
| C13 | N14 | sing | 1.46Å | 1.47Å | |
| C13 | H131 | sing | 1.10Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| N14 | C17 | sing | 1.39Å | 1.38Å | |
| N14 | C21 | sing | 1.46Å | 1.48Å | |
| C17 | O44 | doub | 1.23Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | N19 | sing | 1.48Å | 1.54Å | |
| C18 | H181 | sing | 1.10Å | 1.11Å | |
| C18 | H182 | sing | 1.10Å | 1.11Å | |
| N19 | C20 | sing | 1.48Å | 1.31Å | |
| N19 | S28 | sing | 1.71Å | 1.85Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | H201 | sing | 1.10Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.10Å | 1.12Å | |
| C21 | H212 | sing | 1.10Å | 1.12Å | |
| S28 | O37 | doub | 1.45Å | 1.44Å | |
| S28 | O45 | doub | 1.45Å | 1.43Å | |
| S28 | C29 | sing | 1.73Å | 1.73Å | |
| C29 | C30 | doub | 1.34Å | 1.34Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.47Å | 1.46Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | C35 | doub | 1.34Å | 1.45Å | Aromatic |
| C31 | S32 | sing | 1.68Å | 1.73Å | Aromatic |
| C35 | C34 | sing | 1.43Å | 1.43Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C34 | C33 | doub | 1.38Å | 1.45Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C33 | CL36 | sing | 1.71Å | 30.02Å | |
| C33 | S32 | sing | 1.71Å | 1.73Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N10 | C11 | 108.7° | 109.1° |
| C4 | N10 | H10 | 126.3° | 124.8° |
| N10 | C4 | C5 | 106.8° | 107.2° |
| N10 | C4 | C3 | 132.3° | 130.4° |
| C11 | N10 | H10 | 124.9° | 126.1° |
| N10 | C11 | C12 | 111.4° | 109.7° |
| N10 | C11 | C13 | 120.1° | 120.3° |
| C5 | C4 | C3 | 120.9° | 122.4° |
| C4 | C5 | C6 | 117.6° | 118.4° |
| C4 | C5 | C12 | 108.1° | 107.1° |
| C4 | C3 | C2 | 117.6° | 114.5° |
| C4 | C3 | H3 | 121.2° | 122.9° |
| C6 | C5 | C12 | 134.3° | 134.4° |
| C5 | C6 | N1 | 119.7° | 120.4° |
| C5 | C6 | H6 | 122.4° | 123.2° |
| C5 | C12 | C11 | 104.8° | 106.8° |
| C5 | C12 | H12 | 127.5° | 126.7° |
| N1 | C6 | H6 | 117.9° | 116.4° |
| C6 | N1 | C2 | 124.1° | 118.9° |
| N1 | C2 | C3 | 120.2° | 125.3° |
| N1 | C2 | H2 | 117.5° | 114.6° |
| C3 | C2 | H2 | 122.3° | 120.1° |
| C2 | C3 | H3 | 121.2° | 122.6° |
| C11 | C12 | H12 | 127.7° | 126.4° |
| C12 | C11 | C13 | 128.5° | 130.0° |
| C11 | C13 | N14 | 119.6° | 111.9° |
| C11 | C13 | H131 | 108.5° | 110.6° |
| C11 | C13 | H132 | 108.6° | 111.0° |
| N14 | C13 | H131 | 108.6° | 108.0° |
| N14 | C13 | H132 | 108.6° | 107.8° |
| C13 | N14 | C17 | 118.9° | 120.2° |
| C13 | N14 | C21 | 116.2° | 116.3° |
| H131 | C13 | H132 | 101.4° | 107.3° |
| C17 | N14 | C21 | 124.9° | 122.7° |
| N14 | C17 | O44 | 123.7° | 123.8° |
| N14 | C17 | C18 | 116.1° | 117.3° |
| N14 | C21 | C20 | 112.2° | 112.6° |
| N14 | C21 | H211 | 111.2° | 106.9° |
| N14 | C21 | H212 | 111.2° | 108.5° |
| O44 | C17 | C18 | 120.2° | 118.7° |
| C17 | C18 | N19 | 115.1° | 114.3° |
| C17 | C18 | H181 | 110.1° | 107.4° |
| C17 | C18 | H182 | 110.2° | 107.7° |
| N19 | C18 | H181 | 110.2° | 108.5° |
| N19 | C18 | H182 | 110.2° | 109.8° |
| C18 | N19 | C20 | 117.2° | 111.5° |
| C18 | N19 | S28 | 106.9° | 115.6° |
| H181 | C18 | H182 | 100.1° | 109.0° |
| C20 | N19 | S28 | 115.8° | 115.8° |
| N19 | C20 | C21 | 112.7° | 107.0° |
| N19 | C20 | H201 | 111.0° | 110.0° |
| N19 | C20 | H202 | 111.0° | 110.4° |
| N19 | S28 | O37 | 103.4° | 107.7° |
| N19 | S28 | O45 | 91.0° | 107.9° |
| N19 | S28 | C29 | 120.5° | 104.2° |
| C21 | C20 | H201 | 111.0° | 111.2° |
| C21 | C20 | H202 | 111.0° | 109.5° |
| C20 | C21 | H211 | 111.3° | 110.7° |
| C20 | C21 | H212 | 111.2° | 109.8° |
| H201 | C20 | H202 | 99.4° | 108.6° |
| H211 | C21 | H212 | 99.1° | 108.3° |
| O37 | S28 | O45 | 121.2° | 119.8° |
| O37 | S28 | C29 | 110.7° | 108.1° |
| O45 | S28 | C29 | 109.4° | 108.1° |
| S28 | C29 | C30 | 117.3° | 117.1° |
| S28 | C29 | H29 | 133.3° | 118.9° |
| C30 | C29 | H29 | 109.4° | 124.0° |
| C29 | C30 | C31 | 125.5° | 124.8° |
| C29 | C30 | H30 | 112.2° | 119.8° |
| C31 | C30 | H30 | 122.3° | 115.4° |
| C30 | C31 | C35 | 120.4° | 126.5° |
| C30 | C31 | S32 | 127.8° | 117.6° |
| C35 | C31 | S32 | 111.8° | 116.0° |
| C31 | C35 | C34 | 112.1° | 110.0° |
| C31 | C35 | H35 | 124.5° | 125.9° |
| C31 | S32 | C33 | 92.5° | 90.0° |
| C34 | C35 | H35 | 123.4° | 124.1° |
| C35 | C34 | C33 | 111.2° | 112.1° |
| C35 | C34 | H34 | 123.8° | 124.2° |
| C33 | C34 | H34 | 124.9° | 123.7° |
| C34 | C33 | CL36 | 100.0° | 127.8° |
| C34 | C33 | S32 | 112.3° | 112.0° |
| CL36 | C33 | S32 | 42.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N10 | C11 | H10 | 180.0° | 180.0° |
| N10 | C4 | C5 | C3 | 179.9° | 179.9° |
| N10 | C4 | C5 | C6 | 179.7° | 180.0° |
| N10 | C4 | C5 | C12 | 0.1° | 0.0° |
| N10 | C4 | C3 | C2 | 179.7° | 180.0° |
| N10 | C4 | C3 | H3 | 0.2° | 0.0° |
| C4 | N10 | C11 | C12 | 0.0° | 0.0° |
| C4 | N10 | C11 | C13 | 179.2° | 180.0° |
| C11 | N10 | C4 | C5 | 0.1° | 0.0° |
| C11 | N10 | C4 | C3 | 179.8° | 180.0° |
| N10 | C11 | C12 | C5 | 0.0° | 0.0° |
| N10 | C11 | C12 | C13 | 179.1° | 180.0° |
| N10 | C11 | C12 | H12 | 179.9° | 180.0° |
| N10 | C11 | C13 | N14 | 131.9° | 90.0° |
| N10 | C11 | C13 | H131 | 6.6° | 149.6° |
| N10 | C11 | C13 | H132 | 102.8° | 30.5° |
| H10 | N10 | C4 | C5 | 179.9° | 180.0° |
| H10 | N10 | C4 | C3 | 0.2° | 0.1° |
| H10 | N10 | C11 | C12 | 180.0° | 180.0° |
| H10 | N10 | C11 | C13 | 0.8° | 0.0° |
| C4 | C5 | C6 | C12 | 179.6° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C5 | C12 | C11 | 0.0° | 0.0° |
| C4 | C5 | C12 | H12 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C12 | 179.9° | 180.0° |
| C4 | C3 | C2 | N1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C12 | C11 | 179.6° | 179.9° |
| C6 | C5 | C12 | H12 | 0.3° | 0.0° |
| C12 | C5 | C6 | N1 | 179.7° | 180.0° |
| C12 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C12 | C11 | H12 | 179.9° | 180.0° |
| C5 | C12 | C11 | C13 | 179.1° | 180.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| H6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | H3 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C12 | C11 | C13 | N14 | 49.0° | 90.0° |
| C12 | C11 | C13 | H131 | 174.3° | 30.4° |
| C12 | C11 | C13 | H132 | 76.3° | 149.5° |
| H12 | C12 | C11 | C13 | 0.8° | 0.1° |
| C11 | C13 | N14 | H131 | 125.3° | 121.9° |
| C11 | C13 | N14 | H132 | 125.3° | 122.4° |
| C11 | C13 | H131 | H132 | 114.2° | 121.2° |
| C11 | C13 | N14 | C17 | 129.3° | 90.0° |
| C11 | C13 | N14 | C21 | 51.3° | 79.7° |
| N14 | C13 | H131 | H132 | 114.3° | 116.0° |
| C13 | N14 | C17 | C21 | 179.3° | 169.1° |
| C13 | N14 | C17 | O44 | 0.6° | 2.3° |
| C13 | N14 | C17 | C18 | 178.9° | 178.6° |
| C13 | N14 | C21 | C20 | 161.5° | 161.2° |
| C13 | N14 | C21 | H211 | 36.2° | 77.1° |
| C13 | N14 | C21 | H212 | 73.2° | 39.5° |
| H131 | C13 | N14 | C17 | 105.4° | 31.9° |
| H131 | C13 | N14 | C21 | 73.9° | 158.3° |
| H132 | C13 | N14 | C17 | 4.1° | 147.6° |
| H132 | C13 | N14 | C21 | 176.6° | 42.7° |
| N14 | C17 | O44 | C18 | 179.5° | 176.2° |
| N14 | C17 | C18 | N19 | 3.8° | 21.4° |
| N14 | C17 | C18 | H181 | 129.1° | 141.9° |
| N14 | C17 | C18 | H182 | 121.4° | 100.9° |
| C17 | N14 | C21 | C20 | 19.2° | 29.3° |
| C17 | N14 | C21 | H211 | 144.5° | 92.4° |
| C17 | N14 | C21 | H212 | 106.1° | 151.0° |
| C21 | N14 | C17 | O44 | 179.9° | 171.4° |
| C21 | N14 | C17 | C18 | 0.4° | 12.3° |
| N14 | C21 | C20 | N19 | 47.2° | 53.6° |
| N14 | C21 | C20 | H211 | 125.3° | 119.5° |
| N14 | C21 | C20 | H212 | 125.3° | 121.0° |
| N14 | C21 | C20 | H201 | 172.5° | 66.6° |
| N14 | C21 | C20 | H202 | 78.0° | 173.3° |
| N14 | C21 | H211 | H212 | 117.1° | 116.7° |
| O44 | C17 | C18 | N19 | 175.7° | 162.1° |
| O44 | C17 | C18 | H181 | 50.4° | 41.6° |
| O44 | C17 | C18 | H182 | 59.0° | 75.6° |
| C17 | C18 | N19 | H181 | 125.2° | 119.9° |
| C17 | C18 | N19 | H182 | 125.3° | 121.1° |
| C17 | C18 | H181 | H182 | 116.0° | 116.4° |
| C17 | C18 | N19 | C20 | 33.7° | 49.0° |
| C17 | C18 | N19 | S28 | 165.5° | 175.9° |
| N19 | C18 | H181 | H182 | 116.0° | 119.5° |
| C18 | N19 | C20 | S28 | 127.7° | 134.9° |
| C18 | N19 | C20 | C21 | 54.9° | 64.7° |
| C18 | N19 | C20 | H201 | 179.9° | 56.3° |
| C18 | N19 | C20 | H202 | 70.3° | 176.2° |
| C18 | N19 | S28 | O37 | 37.3° | 54.6° |
| C18 | N19 | S28 | O45 | 159.8° | 174.7° |
| C18 | N19 | S28 | C29 | 86.8° | 60.0° |
| H181 | C18 | N19 | C20 | 158.9° | 168.9° |
| H181 | C18 | N19 | S28 | 69.3° | 56.1° |
| H182 | C18 | N19 | C20 | 91.6° | 72.1° |
| H182 | C18 | N19 | S28 | 40.3° | 62.9° |
| N19 | C20 | C21 | H201 | 125.3° | 120.2° |
| N19 | C20 | C21 | H202 | 125.2° | 119.7° |
| N19 | C20 | H201 | H202 | 116.9° | 121.0° |
| N19 | C20 | C21 | H211 | 172.5° | 65.9° |
| N19 | C20 | C21 | H212 | 78.0° | 174.6° |
| C20 | N19 | S28 | O37 | 169.9° | 172.3° |
| C20 | N19 | S28 | O45 | 67.6° | 41.6° |
| C20 | N19 | S28 | C29 | 45.8° | 73.1° |
| S28 | N19 | C20 | C21 | 177.4° | 160.4° |
| S28 | N19 | C20 | H201 | 52.2° | 78.7° |
| S28 | N19 | C20 | H202 | 57.3° | 41.3° |
| N19 | S28 | O37 | O45 | 99.5° | 123.7° |
| N19 | S28 | O37 | C29 | 130.3° | 112.1° |
| N19 | S28 | O45 | C29 | 123.0° | 112.1° |
| N19 | S28 | C29 | C30 | 80.0° | 180.0° |
| N19 | S28 | C29 | H29 | 100.0° | 0.6° |
| C21 | C20 | H201 | H202 | 116.9° | 120.6° |
| C20 | C21 | H211 | H212 | 117.1° | 120.4° |
| H201 | C20 | C21 | H211 | 62.2° | 173.9° |
| H201 | C20 | C21 | H212 | 47.2° | 54.4° |
| H202 | C20 | C21 | H211 | 47.3° | 53.8° |
| H202 | C20 | C21 | H212 | 156.7° | 65.7° |
| O37 | S28 | O45 | C29 | 130.7° | 124.2° |
| O37 | S28 | C29 | C30 | 40.6° | 65.6° |
| O37 | S28 | C29 | H29 | 139.4° | 113.8° |
| O45 | S28 | C29 | C30 | 176.8° | 65.4° |
| O45 | S28 | C29 | H29 | 3.3° | 115.1° |
| S28 | C29 | C30 | H29 | 180.0° | 179.4° |
| S28 | C29 | C30 | C31 | 176.4° | 179.6° |
| S28 | C29 | C30 | H30 | 3.6° | 0.7° |
| C29 | C30 | C31 | H30 | 180.0° | 178.9° |
| C29 | C30 | C31 | C35 | 179.2° | 1.0° |
| C29 | C30 | C31 | S32 | 1.8° | 178.8° |
| H29 | C29 | C30 | C31 | 3.6° | 0.2° |
| H29 | C29 | C30 | H30 | 176.4° | 178.7° |
| C30 | C31 | C35 | S32 | 179.1° | 179.8° |
| C30 | C31 | C35 | C34 | 178.8° | 179.9° |
| C30 | C31 | C35 | H35 | 1.2° | 0.1° |
| C30 | C31 | S32 | C33 | 178.5° | 179.9° |
| H30 | C30 | C31 | C35 | 0.8° | 179.9° |
| H30 | C30 | C31 | S32 | 178.1° | 0.1° |
| C31 | C35 | C34 | H35 | 180.0° | 180.0° |
| C31 | C35 | C34 | C33 | 0.1° | 0.0° |
| C31 | C35 | C34 | H34 | 179.9° | 180.0° |
| C35 | C31 | S32 | C33 | 0.5° | 0.1° |
| S32 | C31 | C35 | C34 | 0.3° | 0.1° |
| S32 | C31 | C35 | H35 | 179.7° | 179.9° |
| C31 | S32 | C33 | C34 | 0.6° | 0.1° |
| C31 | S32 | C33 | CL36 | 79.7° | 180.0° |
| C35 | C34 | C33 | H34 | 180.0° | 179.9° |
| C35 | C34 | C33 | CL36 | 42.2° | 179.9° |
| C35 | C34 | C33 | S32 | 0.5° | 0.0° |
| H35 | C35 | C34 | C33 | 179.9° | 180.0° |
| H35 | C35 | C34 | H34 | 0.1° | 0.1° |
| C34 | C33 | CL36 | S32 | 112.2° | 179.9° |
| H34 | C34 | C33 | CL36 | 137.8° | 0.0° |
| H34 | C34 | C33 | S32 | 179.6° | 179.9° |
