S50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C21 | sing | 1.37Å | 1.32Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.39Å | Aromatic |
| N18 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C23 | sing | 1.41Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.46Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C16 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.45Å | |
| C03 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| C02 | N06 | doub | 1.31Å | 1.33Å | Aromatic |
| N15 | S12 | sing | 1.66Å | 1.69Å | |
| C04 | S12 | sing | 1.76Å | 1.82Å | |
| C04 | N05 | sing | 1.35Å | 1.31Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.37Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.46Å | |
| S12 | O14 | doub | 1.42Å | 1.47Å | |
| N05 | C07 | sing | 1.47Å | 1.45Å | |
| C07 | C08 | sing | 1.55Å | 1.59Å | |
| C07 | C11 | sing | 1.54Å | 1.59Å | |
| C08 | C09 | sing | 1.55Å | 1.37Å | |
| C11 | C10 | sing | 1.54Å | 1.36Å | |
| C09 | C10 | sing | 1.54Å | 1.66Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 110.1° | 110.0° |
| N20 | C21 | C22 | 108.1° | 109.9° |
| N20 | C21 | H211 | 126.0° | 125.0° |
| C21 | N20 | H201 | 125.0° | 125.0° |
| N20 | C19 | N18 | 129.1° | 133.0° |
| N20 | C19 | C23 | 108.6° | 107.0° |
| C19 | N20 | H201 | 125.0° | 125.1° |
| C21 | C22 | C23 | 107.6° | 106.9° |
| C22 | C21 | H211 | 125.9° | 125.1° |
| C21 | C22 | H221 | 126.2° | 126.6° |
| C19 | N18 | C17 | 120.5° | 121.8° |
| N18 | C19 | C23 | 122.3° | 120.0° |
| N18 | C17 | C16 | 120.8° | 121.4° |
| N18 | C17 | H171 | 119.6° | 119.3° |
| C19 | C23 | C22 | 105.7° | 106.2° |
| C19 | C23 | C24 | 118.6° | 119.5° |
| C22 | C23 | C24 | 135.7° | 134.3° |
| C23 | C22 | H221 | 126.2° | 126.5° |
| C17 | C16 | C24 | 120.6° | 119.3° |
| C17 | C16 | N15 | 117.4° | 120.3° |
| C16 | C17 | H171 | 119.6° | 119.3° |
| C23 | C24 | C16 | 117.1° | 118.0° |
| C23 | C24 | H241 | 121.5° | 121.0° |
| C01 | C02 | C03 | 127.4° | 125.9° |
| C01 | C02 | N06 | 125.5° | 125.9° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C24 | C16 | N15 | 121.9° | 120.4° |
| C16 | C24 | H241 | 121.5° | 121.0° |
| C16 | N15 | S12 | 121.1° | 120.0° |
| C16 | N15 | H151 | 106.5° | 120.0° |
| C02 | C03 | C04 | 107.5° | 108.0° |
| C03 | C02 | N06 | 107.1° | 108.2° |
| C02 | C03 | H031 | 126.3° | 126.0° |
| C03 | C04 | S12 | 125.0° | 126.2° |
| C03 | C04 | N05 | 107.5° | 107.7° |
| C04 | C03 | H031 | 126.3° | 126.0° |
| C02 | N06 | N05 | 108.3° | 108.2° |
| N15 | S12 | C04 | 105.0° | 107.2° |
| N15 | S12 | O13 | 114.9° | 106.4° |
| N15 | S12 | O14 | 110.4° | 106.4° |
| S12 | N15 | H151 | 106.5° | 120.0° |
| S12 | C04 | N05 | 127.4° | 126.1° |
| C04 | S12 | O13 | 110.8° | 106.4° |
| C04 | S12 | O14 | 114.3° | 106.4° |
| C04 | N05 | N06 | 109.6° | 108.0° |
| C04 | N05 | C07 | 125.9° | 126.0° |
| N06 | N05 | C07 | 124.4° | 126.1° |
| O13 | S12 | O14 | 101.8° | 123.2° |
| N05 | C07 | C08 | 115.7° | 110.5° |
| N05 | C07 | C11 | 109.6° | 110.5° |
| N05 | C07 | H071 | 110.7° | 110.6° |
| C08 | C07 | C11 | 103.1° | 104.2° |
| C07 | C08 | C09 | 106.0° | 102.8° |
| C08 | C07 | H071 | 108.7° | 110.5° |
| C07 | C08 | H081 | 110.3° | 110.7° |
| C07 | C08 | H082 | 110.3° | 110.7° |
| C07 | C11 | C10 | 102.3° | 106.6° |
| C07 | C11 | H112 | 111.2° | 110.0° |
| C07 | C11 | H111 | 111.2° | 110.1° |
| C11 | C07 | H071 | 108.6° | 110.5° |
| C08 | C09 | C10 | 107.6° | 104.2° |
| C09 | C08 | H081 | 110.3° | 110.8° |
| C09 | C08 | H082 | 110.3° | 110.8° |
| C08 | C09 | H091 | 110.0° | 110.5° |
| C08 | C09 | H092 | 109.9° | 110.5° |
| C11 | C10 | C09 | 105.2° | 106.6° |
| C10 | C11 | H112 | 111.2° | 110.0° |
| C10 | C11 | H111 | 111.2° | 110.0° |
| C11 | C10 | H101 | 110.5° | 110.0° |
| C11 | C10 | H102 | 110.5° | 110.1° |
| C09 | C10 | H101 | 110.5° | 110.0° |
| C09 | C10 | H102 | 110.5° | 110.1° |
| C10 | C09 | H091 | 109.9° | 110.5° |
| C10 | C09 | H092 | 109.9° | 110.5° |
| H112 | C11 | H111 | 109.5° | 110.0° |
| H101 | C10 | H102 | 109.5° | 110.0° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 110.8° |
| H091 | C09 | H092 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H201 | 180.0° | 179.4° |
| N20 | C21 | C22 | H211 | 180.0° | 179.0° |
| C21 | N20 | C19 | N18 | 179.9° | 179.3° |
| C21 | N20 | C19 | C23 | 0.4° | 0.0° |
| N20 | C21 | C22 | C23 | 0.2° | 1.0° |
| N20 | C21 | C22 | H221 | 179.8° | 179.1° |
| C19 | N20 | C21 | C22 | 0.4° | 0.7° |
| N20 | C19 | N18 | C23 | 179.7° | 179.3° |
| N20 | C19 | N18 | C17 | 179.8° | 179.5° |
| N20 | C19 | C23 | C22 | 0.2° | 0.6° |
| N20 | C19 | C23 | C24 | 179.7° | 180.0° |
| C19 | N20 | C21 | H211 | 179.6° | 179.6° |
| C21 | C22 | C23 | C19 | 0.0° | 1.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 179.9° | 179.7° |
| C22 | C21 | N20 | H201 | 179.6° | 179.9° |
| N18 | C19 | C23 | C22 | 179.9° | 180.0° |
| C19 | N18 | C17 | C16 | 0.3° | 0.0° |
| N18 | C19 | C23 | C24 | 0.0° | 0.5° |
| C19 | N18 | C17 | H171 | 179.7° | 180.0° |
| N18 | C19 | N20 | H201 | 0.1° | 0.1° |
| C17 | N18 | C19 | C23 | 0.1° | 0.3° |
| N18 | C17 | C16 | H171 | 180.0° | 180.0° |
| N18 | C17 | C16 | C24 | 0.8° | 0.1° |
| N18 | C17 | C16 | N15 | 179.6° | 179.7° |
| C19 | C23 | C22 | C24 | 179.9° | 179.4° |
| C19 | C23 | C24 | C16 | 0.5° | 0.5° |
| C19 | C23 | C22 | H221 | 180.0° | 179.1° |
| C19 | C23 | C24 | H241 | 179.5° | 179.4° |
| C23 | C19 | N20 | H201 | 179.6° | 179.4° |
| C22 | C23 | C24 | C16 | 179.6° | 179.8° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| C22 | C23 | C24 | H241 | 0.4° | 0.2° |
| C17 | C16 | C24 | C23 | 0.9° | 0.2° |
| C17 | C16 | C24 | N15 | 178.7° | 179.8° |
| C17 | C16 | N15 | S12 | 173.6° | 74.0° |
| C17 | C16 | C24 | H241 | 179.1° | 179.7° |
| C17 | C16 | N15 | H151 | 64.7° | 106.0° |
| C23 | C24 | C16 | H241 | 180.0° | 180.0° |
| C23 | C24 | C16 | N15 | 179.6° | 180.0° |
| C24 | C23 | C22 | H221 | 0.1° | 0.2° |
| C01 | C02 | C03 | N06 | 179.6° | 179.8° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | N06 | N05 | 179.9° | 179.9° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C24 | C16 | N15 | S12 | 5.1° | 105.8° |
| C24 | C16 | C17 | H171 | 179.2° | 180.0° |
| C24 | C16 | N15 | H151 | 116.5° | 74.2° |
| C16 | N15 | S12 | H151 | 121.6° | 180.0° |
| C16 | N15 | S12 | C04 | 76.7° | 65.4° |
| C16 | N15 | S12 | O13 | 45.3° | 48.1° |
| C16 | N15 | S12 | O14 | 159.7° | 179.0° |
| N15 | C16 | C17 | H171 | 0.4° | 0.3° |
| N15 | C16 | C24 | H241 | 0.4° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | S12 | 179.7° | 180.0° |
| C02 | C03 | C04 | N05 | 0.7° | 0.1° |
| C03 | C02 | N06 | N05 | 0.5° | 0.4° |
| C03 | C02 | C01 | H013 | 179.6° | 89.7° |
| C03 | C02 | C01 | H012 | 59.6° | 30.3° |
| C03 | C02 | C01 | H011 | 60.4° | 150.2° |
| C04 | C03 | C02 | N06 | 0.1° | 0.2° |
| C03 | C04 | S12 | N15 | 21.3° | 91.4° |
| C03 | C04 | S12 | N05 | 178.8° | 179.9° |
| C03 | C04 | N05 | N06 | 1.0° | 0.3° |
| C03 | C04 | S12 | O13 | 103.4° | 22.1° |
| C03 | C04 | S12 | O14 | 142.3° | 155.0° |
| C03 | C04 | N05 | C07 | 179.2° | 180.0° |
| C02 | N06 | N05 | C04 | 0.9° | 0.4° |
| C02 | N06 | N05 | C07 | 179.1° | 179.9° |
| N06 | C02 | C01 | H013 | 0.0° | 90.0° |
| N06 | C02 | C01 | H012 | 120.0° | 150.0° |
| N06 | C02 | C01 | H011 | 120.0° | 30.1° |
| N06 | C02 | C03 | H031 | 179.9° | 179.7° |
| N15 | S12 | C04 | O13 | 124.6° | 113.5° |
| N15 | S12 | C04 | O14 | 121.1° | 113.5° |
| N15 | S12 | C04 | N05 | 159.9° | 88.5° |
| N15 | S12 | O13 | O14 | 119.3° | 122.9° |
| S12 | C04 | N05 | N06 | 179.9° | 179.8° |
| C04 | S12 | O13 | O14 | 121.9° | 123.0° |
| S12 | C04 | N05 | C07 | 1.9° | 0.1° |
| S12 | C04 | C03 | H031 | 0.3° | 0.1° |
| C04 | S12 | N15 | H151 | 161.7° | 114.6° |
| C04 | N05 | N06 | C07 | 178.2° | 179.7° |
| N05 | C04 | S12 | O13 | 75.4° | 158.0° |
| N05 | C04 | S12 | O14 | 38.9° | 25.0° |
| C04 | N05 | C07 | C08 | 126.8° | 115.7° |
| C04 | N05 | C07 | C11 | 117.2° | 129.6° |
| N05 | C04 | C03 | H031 | 179.3° | 180.0° |
| C04 | N05 | C07 | H071 | 2.6° | 7.0° |
| N06 | N05 | C07 | C08 | 51.1° | 64.0° |
| N06 | N05 | C07 | C11 | 64.9° | 50.8° |
| N06 | N05 | C07 | H071 | 175.3° | 173.4° |
| O13 | S12 | N15 | H151 | 76.3° | 131.9° |
| O14 | S12 | N15 | H151 | 38.1° | 1.0° |
| N05 | C07 | C08 | C11 | 119.6° | 118.6° |
| N05 | C07 | C08 | H071 | 125.2° | 122.7° |
| N05 | C07 | C11 | H071 | 121.0° | 122.7° |
| N05 | C07 | C08 | C09 | 142.2° | 156.6° |
| N05 | C07 | C11 | C10 | 162.3° | 142.3° |
| N05 | C07 | C11 | H112 | 43.4° | 98.4° |
| N05 | C07 | C11 | H111 | 78.9° | 23.0° |
| N05 | C07 | C08 | H081 | 98.3° | 85.1° |
| N05 | C07 | C08 | H082 | 22.8° | 38.2° |
| C08 | C07 | C11 | H071 | 115.3° | 118.7° |
| C07 | C08 | C09 | H081 | 119.5° | 118.3° |
| C07 | C08 | C09 | H082 | 119.4° | 118.3° |
| C08 | C07 | C11 | C10 | 38.6° | 23.6° |
| C07 | C08 | C09 | C10 | 1.1° | 37.9° |
| C08 | C07 | C11 | H112 | 80.3° | 142.9° |
| C08 | C07 | C11 | H111 | 157.4° | 95.7° |
| C07 | C08 | H081 | H082 | 121.6° | 123.3° |
| C07 | C08 | C09 | H091 | 118.6° | 156.7° |
| C07 | C08 | C09 | H092 | 120.8° | 80.7° |
| C11 | C07 | C08 | C09 | 22.6° | 37.9° |
| C07 | C11 | C10 | H112 | 118.9° | 119.3° |
| C07 | C11 | C10 | H111 | 118.8° | 119.3° |
| C07 | C11 | C10 | C09 | 37.3° | 0.0° |
| C07 | C11 | H112 | H111 | 123.3° | 121.4° |
| C07 | C11 | C10 | H101 | 156.6° | 119.3° |
| C07 | C11 | C10 | H102 | 82.0° | 119.3° |
| C11 | C07 | C08 | H081 | 142.1° | 156.3° |
| C11 | C07 | C08 | H082 | 96.8° | 80.4° |
| C08 | C09 | C10 | C11 | 24.8° | 23.6° |
| C08 | C09 | C10 | H091 | 119.7° | 118.7° |
| C08 | C09 | C10 | H092 | 119.7° | 118.6° |
| C08 | C09 | C10 | H101 | 144.1° | 95.7° |
| C08 | C09 | C10 | H102 | 94.5° | 143.0° |
| C09 | C08 | C07 | H071 | 92.6° | 80.7° |
| C09 | C08 | H081 | H082 | 121.6° | 123.4° |
| C08 | C09 | H091 | H092 | 120.9° | 122.6° |
| C11 | C10 | C09 | H101 | 119.3° | 119.3° |
| C11 | C10 | C09 | H102 | 119.3° | 119.4° |
| C10 | C11 | H112 | H111 | 123.3° | 121.3° |
| C11 | C10 | H101 | H102 | 122.0° | 121.4° |
| C10 | C11 | C07 | H071 | 76.7° | 95.0° |
| C11 | C10 | C09 | H091 | 144.6° | 142.3° |
| C11 | C10 | C09 | H092 | 94.9° | 95.0° |
| C09 | C10 | C11 | H112 | 81.5° | 119.3° |
| C09 | C10 | C11 | H111 | 156.2° | 119.3° |
| C09 | C10 | H101 | H102 | 122.0° | 121.4° |
| C10 | C09 | C08 | H081 | 120.6° | 156.2° |
| C10 | C09 | C08 | H082 | 118.3° | 80.4° |
| C10 | C09 | H091 | H092 | 120.9° | 122.6° |
| H112 | C11 | C10 | H101 | 37.8° | 121.4° |
| H112 | C11 | C10 | H102 | 159.1° | 0.0° |
| H112 | C11 | C07 | H071 | 164.5° | 24.3° |
| H111 | C11 | C10 | H101 | 84.5° | 0.1° |
| H111 | C11 | C10 | H102 | 36.8° | 121.3° |
| H111 | C11 | C07 | H071 | 42.1° | 145.7° |
| H101 | C10 | C09 | H091 | 96.1° | 23.0° |
| H101 | C10 | C09 | H092 | 24.4° | 145.7° |
| H102 | C10 | C09 | H091 | 25.2° | 98.4° |
| H102 | C10 | C09 | H092 | 145.8° | 24.3° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 26.9° | 37.6° |
| H071 | C07 | C08 | H082 | 148.0° | 160.9° |
| H081 | C08 | C09 | H091 | 0.9° | 85.0° |
| H081 | C08 | C09 | H092 | 119.7° | 37.6° |
| H082 | C08 | C09 | H091 | 122.0° | 38.3° |
| H082 | C08 | C09 | H092 | 1.4° | 161.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.1° |
| H211 | C21 | N20 | H201 | 0.4° | 1.0° |
