888
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N14 | sing | 1.39Å | 1.34Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S11 | sing | 1.76Å | 1.78Å | |
| S11 | N12 | sing | 1.66Å | 1.63Å | |
| S11 | O46 | doub | 1.42Å | 1.43Å | |
| S11 | O47 | doub | 1.42Å | 1.43Å | |
| N12 | C13 | doub | 1.30Å | 1.36Å | |
| C13 | N14 | sing | 1.37Å | 1.36Å | |
| C13 | C15 | sing | 1.47Å | 1.50Å | |
| N14 | H211 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | |
| C15 | C20 | sing | 1.42Å | 1.53Å | |
| C16 | C17 | sing | 1.47Å | 1.48Å | |
| C16 | O29 | sing | 1.35Å | 1.38Å | |
| C17 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.43Å | |
| C18 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| N19 | C20 | sing | 1.34Å | 1.40Å | |
| N19 | C31 | sing | 1.47Å | 1.51Å | |
| C20 | O30 | doub | 1.22Å | 1.23Å | |
| C21 | C22 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.53Å | 1.56Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | C35 | sing | 1.53Å | 1.54Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C35 | C38 | sing | 1.53Å | 1.53Å | |
| C35 | C7 | sing | 1.53Å | 1.54Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| O29 | H212 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 119.3° |
| C2 | C1 | N14 | 119.8° | 120.5° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | N14 | 120.7° | 120.2° |
| C1 | C6 | C5 | 121.1° | 120.6° |
| C1 | C6 | S11 | 117.3° | 118.6° |
| C1 | N14 | C13 | 129.9° | 124.4° |
| C1 | N14 | H211 | 115.1° | 117.8° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.3° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C5 | C6 | S11 | 121.6° | 120.8° |
| C6 | S11 | N12 | 106.9° | 106.0° |
| C6 | S11 | O46 | 109.1° | 106.6° |
| C6 | S11 | O47 | 107.9° | 106.5° |
| N12 | S11 | O46 | 105.9° | 106.6° |
| N12 | S11 | O47 | 108.0° | 106.5° |
| S11 | N12 | C13 | 121.4° | 120.8° |
| O46 | S11 | O47 | 118.6° | 123.5° |
| N12 | C13 | N14 | 120.9° | 125.5° |
| N12 | C13 | C15 | 123.4° | 117.2° |
| N14 | C13 | C15 | 115.5° | 117.3° |
| C13 | N14 | H211 | 115.0° | 117.9° |
| C13 | C15 | C16 | 119.0° | 120.2° |
| C13 | C15 | C20 | 120.8° | 120.2° |
| C16 | C15 | C20 | 120.2° | 119.7° |
| C15 | C16 | C17 | 118.9° | 118.1° |
| C15 | C16 | O29 | 123.6° | 120.9° |
| C15 | C20 | N19 | 120.1° | 121.6° |
| C15 | C20 | O30 | 117.0° | 119.2° |
| C17 | C16 | O29 | 117.5° | 120.9° |
| C16 | C17 | C18 | 120.4° | 119.1° |
| C16 | C17 | C21 | 119.2° | 121.0° |
| C16 | O29 | H212 | 109.5° | 114.0° |
| C18 | C17 | C21 | 120.5° | 120.0° |
| C17 | C18 | N19 | 120.7° | 120.0° |
| C17 | C18 | C24 | 116.9° | 119.2° |
| C17 | C21 | C22 | 120.9° | 119.7° |
| C17 | C21 | H21 | 119.5° | 120.1° |
| N19 | C18 | C24 | 122.4° | 120.7° |
| C18 | N19 | C20 | 119.7° | 121.5° |
| C18 | N19 | C31 | 120.9° | 119.2° |
| C18 | C24 | C23 | 121.7° | 119.9° |
| C18 | C24 | H24 | 119.2° | 120.1° |
| C20 | N19 | C31 | 119.4° | 119.2° |
| N19 | C20 | O30 | 122.9° | 119.2° |
| N19 | C31 | C32 | 119.6° | 109.4° |
| N19 | C31 | H311 | 106.2° | 109.5° |
| N19 | C31 | H312 | 103.9° | 109.4° |
| C22 | C21 | H21 | 119.6° | 120.1° |
| C21 | C22 | C23 | 119.5° | 120.5° |
| C21 | C22 | H22 | 120.3° | 119.7° |
| C23 | C22 | H22 | 120.2° | 119.7° |
| C22 | C23 | C24 | 120.6° | 120.7° |
| C22 | C23 | H23 | 119.7° | 119.7° |
| C24 | C23 | H23 | 119.7° | 119.6° |
| C23 | C24 | H24 | 119.2° | 120.1° |
| C32 | C31 | H311 | 106.2° | 109.5° |
| C32 | C31 | H312 | 103.8° | 109.5° |
| C31 | C32 | C35 | 114.8° | 109.5° |
| C31 | C32 | H321 | 107.7° | 109.5° |
| C31 | C32 | H322 | 106.5° | 109.5° |
| H311 | C31 | H312 | 117.8° | 109.6° |
| C35 | C32 | H321 | 107.7° | 109.5° |
| C35 | C32 | H322 | 106.5° | 109.5° |
| C32 | C35 | C38 | 110.2° | 109.5° |
| C32 | C35 | C7 | 111.0° | 109.5° |
| C32 | C35 | H35 | 108.1° | 109.5° |
| H321 | C32 | H322 | 113.7° | 109.4° |
| C38 | C35 | C7 | 109.7° | 109.5° |
| C38 | C35 | H35 | 109.4° | 109.5° |
| C35 | C38 | H381 | 109.5° | 109.5° |
| C35 | C38 | H382 | 109.5° | 109.5° |
| C35 | C38 | H383 | 109.5° | 109.5° |
| C7 | C35 | H35 | 108.6° | 109.5° |
| C35 | C7 | H71 | 109.5° | 109.4° |
| C35 | C7 | H72 | 109.5° | 109.4° |
| C35 | C7 | H73 | 109.4° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H381 | C38 | H383 | 109.4° | 109.5° |
| H382 | C38 | H383 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N14 | 178.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | S11 | 179.9° | 179.6° |
| C2 | C1 | N14 | C13 | 172.9° | 160.9° |
| C2 | C1 | N14 | H211 | 7.1° | 19.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.2° |
| C1 | C6 | C5 | S11 | 179.8° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 179.8° |
| C1 | C6 | S11 | N12 | 10.4° | 14.2° |
| C1 | C6 | S11 | O46 | 124.4° | 127.4° |
| C1 | C6 | S11 | O47 | 105.5° | 99.0° |
| C6 | C1 | N14 | C13 | 8.6° | 19.4° |
| C6 | C1 | N14 | H211 | 171.4° | 160.7° |
| N14 | C1 | C2 | C3 | 178.4° | 179.6° |
| N14 | C1 | C2 | H2 | 1.6° | 0.3° |
| N14 | C1 | C6 | C5 | 178.2° | 179.5° |
| N14 | C1 | C6 | S11 | 1.7° | 0.6° |
| C1 | N14 | C13 | N12 | 0.5° | 20.4° |
| C1 | N14 | C13 | H211 | 180.0° | 179.9° |
| C1 | N14 | C13 | C15 | 174.6° | 159.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | S11 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | S11 | N12 | 169.8° | 165.8° |
| C5 | C6 | S11 | O46 | 55.8° | 52.5° |
| C5 | C6 | S11 | O47 | 74.3° | 81.0° |
| H5 | C5 | C6 | S11 | 0.0° | 0.3° |
| C6 | S11 | N12 | O46 | 116.2° | 113.2° |
| C6 | S11 | N12 | O47 | 115.8° | 113.2° |
| C6 | S11 | O46 | O47 | 123.9° | 123.6° |
| C6 | S11 | N12 | C13 | 19.2° | 14.5° |
| N12 | S11 | O46 | O47 | 121.4° | 123.6° |
| S11 | N12 | C13 | N14 | 16.0° | 0.5° |
| S11 | N12 | C13 | C15 | 158.6° | 179.5° |
| O46 | S11 | N12 | C13 | 135.3° | 127.8° |
| O47 | S11 | N12 | C13 | 96.7° | 98.7° |
| N12 | C13 | N14 | C15 | 175.1° | 179.9° |
| N12 | C13 | N14 | H211 | 179.5° | 159.7° |
| N12 | C13 | C15 | C16 | 18.5° | 65.7° |
| N12 | C13 | C15 | C20 | 163.2° | 114.0° |
| N14 | C13 | C15 | C16 | 156.4° | 114.2° |
| N14 | C13 | C15 | C20 | 21.9° | 66.0° |
| C15 | C13 | N14 | H211 | 5.4° | 20.2° |
| C13 | C15 | C16 | C20 | 178.3° | 179.8° |
| C13 | C15 | C16 | C17 | 177.2° | 180.0° |
| C13 | C15 | C16 | O29 | 1.8° | 0.0° |
| C13 | C15 | C20 | N19 | 177.8° | 179.7° |
| C13 | C15 | C20 | O30 | 1.4° | 0.0° |
| C15 | C16 | C17 | O29 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | C21 | 178.7° | 180.0° |
| C16 | C15 | C20 | N19 | 0.5° | 0.5° |
| C16 | C15 | C20 | O30 | 179.7° | 179.7° |
| C15 | C16 | O29 | H212 | 24.2° | 5.1° |
| C20 | C15 | C16 | C17 | 1.1° | 0.2° |
| C20 | C15 | C16 | O29 | 179.9° | 179.8° |
| C15 | C20 | N19 | C18 | 0.7° | 0.5° |
| C15 | C20 | N19 | O30 | 179.1° | 179.8° |
| C15 | C20 | N19 | C31 | 179.5° | 179.7° |
| C16 | C17 | C18 | C21 | 179.2° | 180.0° |
| C16 | C17 | C18 | N19 | 0.6° | 0.0° |
| C16 | C17 | C18 | C24 | 179.1° | 180.0° |
| C16 | C17 | C21 | C22 | 178.9° | 180.0° |
| C16 | C17 | C21 | H21 | 1.1° | 0.0° |
| C17 | C16 | O29 | H212 | 154.8° | 174.9° |
| O29 | C16 | C17 | C18 | 179.6° | 180.0° |
| O29 | C16 | C17 | C21 | 0.4° | 0.0° |
| C17 | C18 | N19 | C24 | 179.7° | 180.0° |
| C17 | C18 | N19 | C20 | 1.3° | 0.3° |
| C17 | C18 | N19 | C31 | 179.9° | 180.0° |
| C18 | C17 | C21 | C22 | 0.4° | 0.0° |
| C18 | C17 | C21 | H21 | 179.6° | 180.0° |
| C17 | C18 | C24 | C23 | 0.3° | 0.1° |
| C17 | C18 | C24 | H24 | 179.7° | 180.0° |
| C21 | C17 | C18 | N19 | 179.9° | 180.0° |
| C21 | C17 | C18 | C24 | 0.2° | 0.0° |
| C17 | C21 | C22 | H21 | 180.0° | 180.0° |
| C17 | C21 | C22 | C23 | 0.1° | 0.0° |
| C17 | C21 | C22 | H22 | 179.9° | 180.0° |
| C18 | N19 | C20 | C31 | 178.8° | 179.8° |
| C18 | N19 | C20 | O30 | 178.4° | 179.7° |
| N19 | C18 | C24 | C23 | 179.4° | 179.9° |
| N19 | C18 | C24 | H24 | 0.6° | 0.0° |
| C18 | N19 | C31 | C32 | 82.0° | 90.0° |
| C18 | N19 | C31 | H311 | 157.9° | 150.0° |
| C18 | N19 | C31 | H312 | 33.0° | 29.9° |
| C24 | C18 | N19 | C20 | 178.4° | 179.7° |
| C24 | C18 | N19 | C31 | 0.4° | 0.1° |
| C18 | C24 | C23 | C22 | 0.5° | 0.1° |
| C18 | C24 | C23 | H24 | 180.0° | 179.9° |
| C18 | C24 | C23 | H23 | 179.4° | 179.9° |
| C20 | N19 | C31 | C32 | 99.2° | 89.8° |
| C20 | N19 | C31 | H311 | 20.9° | 30.2° |
| C20 | N19 | C31 | H312 | 145.8° | 150.3° |
| C31 | N19 | C20 | O30 | 0.4° | 0.1° |
| N19 | C31 | C32 | H311 | 120.0° | 120.0° |
| N19 | C31 | C32 | H312 | 115.1° | 119.9° |
| N19 | C31 | H311 | H312 | 115.8° | 120.0° |
| N19 | C31 | C32 | C35 | 48.4° | 180.0° |
| N19 | C31 | C32 | H321 | 168.4° | 60.0° |
| N19 | C31 | C32 | H322 | 69.2° | 60.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.5° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 0.6° | 0.0° |
| C32 | C31 | H311 | H312 | 115.8° | 120.1° |
| C31 | C32 | C35 | H321 | 120.0° | 120.0° |
| C31 | C32 | C35 | H322 | 117.6° | 120.0° |
| C31 | C32 | H321 | H322 | 117.9° | 120.0° |
| C31 | C32 | C35 | C38 | 163.1° | 65.0° |
| C31 | C32 | C35 | C7 | 75.3° | 175.0° |
| C31 | C32 | C35 | H35 | 43.6° | 55.0° |
| H311 | C31 | C32 | C35 | 71.6° | 60.1° |
| H311 | C31 | C32 | H321 | 48.4° | 179.9° |
| H311 | C31 | C32 | H322 | 170.8° | 59.9° |
| H312 | C31 | C32 | C35 | 163.5° | 60.1° |
| H312 | C31 | C32 | H321 | 76.5° | 59.9° |
| H312 | C31 | C32 | H322 | 45.9° | 179.9° |
| C35 | C32 | H321 | H322 | 117.8° | 120.0° |
| C32 | C35 | C38 | C7 | 122.4° | 120.0° |
| C32 | C35 | C38 | H35 | 118.6° | 120.0° |
| C32 | C35 | C7 | H35 | 118.6° | 120.0° |
| C32 | C35 | C38 | H381 | 34.5° | 180.0° |
| C32 | C35 | C38 | H382 | 154.6° | 60.0° |
| C32 | C35 | C38 | H383 | 85.4° | 60.0° |
| C32 | C35 | C7 | H71 | 32.0° | 60.0° |
| C32 | C35 | C7 | H72 | 151.9° | 180.0° |
| C32 | C35 | C7 | H73 | 88.0° | 60.0° |
| H321 | C32 | C35 | C38 | 76.9° | 55.1° |
| H321 | C32 | C35 | C7 | 44.7° | 65.0° |
| H321 | C32 | C35 | H35 | 163.6° | 175.0° |
| H322 | C32 | C35 | C38 | 45.4° | 175.0° |
| H322 | C32 | C35 | C7 | 167.1° | 55.0° |
| H322 | C32 | C35 | H35 | 74.0° | 65.0° |
| C38 | C35 | C7 | H35 | 119.4° | 120.0° |
| C35 | C38 | H381 | H382 | 120.0° | 120.0° |
| C35 | C38 | H381 | H383 | 120.0° | 120.0° |
| C35 | C38 | H382 | H383 | 120.0° | 120.0° |
| C38 | C35 | C7 | H71 | 90.0° | 180.0° |
| C38 | C35 | C7 | H72 | 30.0° | 60.0° |
| C38 | C35 | C7 | H73 | 150.0° | 60.0° |
| C7 | C35 | C38 | H381 | 156.9° | 60.0° |
| C7 | C35 | C38 | H382 | 83.0° | 180.0° |
| C7 | C35 | C38 | H383 | 37.0° | 60.0° |
| C35 | C7 | H71 | H72 | 120.0° | 119.9° |
| C35 | C7 | H71 | H73 | 120.0° | 120.0° |
| C35 | C7 | H72 | H73 | 120.0° | 120.0° |
| H35 | C35 | C38 | H381 | 84.1° | 60.0° |
| H35 | C35 | C38 | H382 | 35.9° | 60.0° |
| H35 | C35 | C38 | H383 | 155.9° | 180.0° |
| H35 | C35 | C7 | H71 | 150.6° | 60.0° |
| H35 | C35 | C7 | H72 | 89.4° | 60.0° |
| H35 | C35 | C7 | H73 | 30.6° | 180.0° |
| H381 | C38 | H382 | H383 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.1° |
