JXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C07 | sing | 1.38Å | 1.46Å | |
| C07 | N06 | doub | 1.30Å | 1.42Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.56Å | Aromatic |
| O20 | S19 | doub | 1.42Å | 1.52Å | |
| N06 | C05 | sing | 1.33Å | 1.57Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.53Å | Aromatic |
| O17 | C14 | doub | 1.21Å | 1.20Å | |
| C09 | C05 | doub | 1.35Å | 1.45Å | Aromatic |
| C05 | C02 | sing | 1.48Å | 1.54Å | |
| S19 | O22 | doub | 1.42Å | 1.51Å | |
| S19 | O18 | sing | 1.52Å | 1.68Å | |
| S19 | O21 | sing | 1.52Å | 1.52Å | |
| O29 | C28 | doub | 1.21Å | 1.26Å | |
| O18 | N15 | sing | 1.46Å | 1.41Å | |
| N03 | C02 | doub | 1.30Å | 1.27Å | |
| N03 | O04 | sing | 1.42Å | 1.42Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.48Å | 1.55Å | |
| C28 | O30 | sing | 1.34Å | 1.27Å | |
| C28 | C25 | sing | 1.51Å | 1.53Å | |
| N12 | C01 | sing | 1.35Å | 1.47Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| O04 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C01 | O11 | doub | 1.22Å | 1.19Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C13 | C16 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C24 | C16 | sing | 1.53Å | 1.56Å | |
| C16 | C23 | sing | 1.53Å | 1.55Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 1.01Å | 1.00Å | |
| O30 | H2 | sing | 0.97Å | 0.95Å | |
| O21 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C07 | N06 | 123.6° | 125.2° |
| N10 | C07 | S08 | 127.4° | 125.3° |
| C07 | N10 | H101 | 109.5° | 120.0° |
| C07 | N10 | H102 | 109.5° | 120.0° |
| N06 | C07 | S08 | 109.0° | 109.5° |
| C07 | N06 | C05 | 108.2° | 116.9° |
| C07 | S08 | C09 | 106.0° | 90.2° |
| O20 | S19 | O22 | 111.0° | 123.2° |
| O20 | S19 | O18 | 110.5° | 106.4° |
| O20 | S19 | O21 | 103.3° | 106.4° |
| N06 | C05 | C09 | 108.4° | 115.2° |
| N06 | C05 | C02 | 124.2° | 122.4° |
| S08 | C09 | C05 | 108.3° | 108.3° |
| S08 | C09 | H091 | 125.9° | 125.8° |
| O17 | C14 | C13 | 118.9° | 120.0° |
| O17 | C14 | H1 | 120.5° | 120.0° |
| C09 | C05 | C02 | 127.3° | 122.4° |
| C05 | C09 | H091 | 125.9° | 125.9° |
| C05 | C02 | N03 | 119.8° | 120.0° |
| C05 | C02 | C01 | 120.0° | 120.0° |
| O22 | S19 | O18 | 111.0° | 106.4° |
| O22 | S19 | O21 | 110.6° | 106.4° |
| O18 | S19 | O21 | 110.2° | 107.2° |
| S19 | O18 | N15 | 104.3° | 114.0° |
| S19 | O21 | H3 | 109.5° | 113.9° |
| O29 | C28 | O30 | 121.7° | 120.0° |
| O29 | C28 | C25 | 118.5° | 120.0° |
| O18 | N15 | C16 | 111.7° | 111.0° |
| O18 | N15 | H151 | 108.9° | 111.0° |
| C02 | N03 | O04 | 120.4° | 120.0° |
| N03 | C02 | C01 | 120.1° | 120.0° |
| N03 | O04 | C25 | 114.3° | 114.0° |
| C14 | C13 | N12 | 104.3° | 109.5° |
| C14 | C13 | C16 | 112.7° | 109.5° |
| C13 | C14 | H1 | 120.6° | 120.0° |
| C14 | C13 | H131 | 109.4° | 109.5° |
| C02 | C01 | N12 | 115.7° | 120.0° |
| C02 | C01 | O11 | 122.0° | 120.0° |
| O30 | C28 | C25 | 119.8° | 120.0° |
| C28 | O30 | H2 | 109.5° | 117.0° |
| C28 | C25 | O04 | 118.0° | 115.6° |
| C28 | C25 | C26 | 116.4° | 117.5° |
| C28 | C25 | C27 | 114.1° | 117.5° |
| C01 | N12 | C13 | 124.1° | 120.0° |
| N12 | C01 | O11 | 122.3° | 120.0° |
| C01 | N12 | H121 | 117.9° | 120.0° |
| N12 | C13 | C16 | 110.9° | 109.4° |
| N12 | C13 | H131 | 110.3° | 109.5° |
| C13 | N12 | H121 | 118.0° | 120.0° |
| O04 | C25 | C26 | 119.1° | 117.5° |
| O04 | C25 | C27 | 116.2° | 117.5° |
| C26 | C25 | C27 | 59.6° | 60.0° |
| C25 | C26 | C27 | 60.1° | 60.0° |
| C25 | C26 | H261 | 120.0° | 117.4° |
| C25 | C26 | H262 | 120.0° | 117.5° |
| C25 | C27 | C26 | 60.3° | 60.0° |
| C25 | C27 | H271 | 120.0° | 117.5° |
| C25 | C27 | H272 | 119.9° | 117.5° |
| N15 | C16 | C13 | 111.1° | 109.4° |
| N15 | C16 | C24 | 109.3° | 109.5° |
| N15 | C16 | C23 | 107.3° | 109.5° |
| C16 | N15 | H151 | 108.9° | 111.0° |
| C13 | C16 | C24 | 111.4° | 109.5° |
| C13 | C16 | C23 | 107.7° | 109.5° |
| C16 | C13 | H131 | 109.1° | 109.4° |
| C27 | C26 | H261 | 120.0° | 117.5° |
| C27 | C26 | H262 | 120.0° | 117.5° |
| C26 | C27 | H271 | 119.9° | 117.5° |
| C26 | C27 | H272 | 120.0° | 117.6° |
| C24 | C16 | C23 | 109.9° | 109.5° |
| C16 | C24 | H241 | 109.5° | 109.5° |
| C16 | C24 | H242 | 109.5° | 109.5° |
| C16 | C24 | H243 | 109.5° | 109.5° |
| C16 | C23 | H233 | 109.5° | 109.5° |
| C16 | C23 | H232 | 109.5° | 109.5° |
| C16 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.4° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.4° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.6° |
| H261 | C26 | H262 | 109.5° | 115.6° |
| H271 | C27 | H272 | 109.5° | 115.5° |
| H101 | N10 | H102 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C07 | N06 | S08 | 179.8° | 179.9° |
| N10 | C07 | N06 | C05 | 179.7° | 180.0° |
| N10 | C07 | S08 | C09 | 179.4° | 179.9° |
| C07 | N10 | H101 | H102 | 120.0° | 180.0° |
| N06 | C07 | S08 | C09 | 0.8° | 0.0° |
| C07 | N06 | C05 | C09 | 0.1° | 0.2° |
| C07 | N06 | C05 | C02 | 179.8° | 180.0° |
| N06 | C07 | N10 | H101 | 0.0° | 0.0° |
| N06 | C07 | N10 | H102 | 120.0° | 180.0° |
| S08 | C07 | N06 | C05 | 0.5° | 0.1° |
| C07 | S08 | C09 | C05 | 0.7° | 0.2° |
| C07 | S08 | C09 | H091 | 179.3° | 179.9° |
| S08 | C07 | N10 | H101 | 179.7° | 179.9° |
| S08 | C07 | N10 | H102 | 59.8° | 0.1° |
| O20 | S19 | O22 | O18 | 123.3° | 123.0° |
| O20 | S19 | O22 | O21 | 114.0° | 123.0° |
| O20 | S19 | O18 | O21 | 113.6° | 113.5° |
| O20 | S19 | O18 | N15 | 179.1° | 38.5° |
| O20 | S19 | O21 | H3 | 0.0° | 66.5° |
| N06 | C05 | C09 | S08 | 0.4° | 0.3° |
| N06 | C05 | C09 | C02 | 179.7° | 179.8° |
| N06 | C05 | C02 | N03 | 2.8° | 175.0° |
| N06 | C05 | C02 | C01 | 176.1° | 5.1° |
| N06 | C05 | C09 | H091 | 179.6° | 179.8° |
| S08 | C09 | C05 | H091 | 180.0° | 180.0° |
| S08 | C09 | C05 | C02 | 179.3° | 180.0° |
| O17 | C14 | C13 | H1 | 180.0° | 179.7° |
| O17 | C14 | C13 | N12 | 17.0° | 0.3° |
| O17 | C14 | C13 | C16 | 103.4° | 120.3° |
| O17 | C14 | C13 | H131 | 134.9° | 119.8° |
| C09 | C05 | C02 | N03 | 176.8° | 5.3° |
| C09 | C05 | C02 | C01 | 4.2° | 174.7° |
| C05 | C02 | N03 | C01 | 178.9° | 180.0° |
| C05 | C02 | N03 | O04 | 179.7° | 174.7° |
| C05 | C02 | C01 | N12 | 88.3° | 5.5° |
| C05 | C02 | C01 | O11 | 92.4° | 174.6° |
| C02 | C05 | C09 | H091 | 0.7° | 0.0° |
| O22 | S19 | O18 | O21 | 122.8° | 113.5° |
| O22 | S19 | O18 | N15 | 57.3° | 171.5° |
| O22 | S19 | O21 | H3 | 118.8° | 66.5° |
| S19 | O18 | N15 | C16 | 174.6° | 180.0° |
| S19 | O18 | N15 | H151 | 54.3° | 56.1° |
| O18 | S19 | O21 | H3 | 118.2° | 180.0° |
| O21 | S19 | O18 | N15 | 65.5° | 75.0° |
| O29 | C28 | O30 | C25 | 179.7° | 180.0° |
| O29 | C28 | C25 | O04 | 16.8° | 170.7° |
| O29 | C28 | C25 | C26 | 134.7° | 25.0° |
| O29 | C28 | C25 | C27 | 158.7° | 43.6° |
| O29 | C28 | O30 | H2 | 0.0° | 0.0° |
| O18 | N15 | C16 | H151 | 120.4° | 123.9° |
| O18 | N15 | C16 | C13 | 66.3° | 180.0° |
| O18 | N15 | C16 | C24 | 56.9° | 60.0° |
| O18 | N15 | C16 | C23 | 176.2° | 60.0° |
| N03 | C02 | C01 | N12 | 90.6° | 174.5° |
| C02 | N03 | O04 | C25 | 159.1° | 180.0° |
| N03 | C02 | C01 | O11 | 88.7° | 5.4° |
| O04 | N03 | C02 | C01 | 0.8° | 5.3° |
| N03 | O04 | C25 | C28 | 110.8° | 34.3° |
| N03 | O04 | C25 | C26 | 40.0° | 180.0° |
| N03 | O04 | C25 | C27 | 108.1° | 111.4° |
| C14 | C13 | N12 | C01 | 145.4° | 85.0° |
| C14 | C13 | N12 | C16 | 121.6° | 120.0° |
| C14 | C13 | N12 | H131 | 117.4° | 120.1° |
| C14 | C13 | C16 | N15 | 1.2° | 60.0° |
| C14 | C13 | C16 | H131 | 121.8° | 120.0° |
| C14 | C13 | C16 | C24 | 123.2° | 60.0° |
| C14 | C13 | C16 | C23 | 116.2° | 180.0° |
| C14 | C13 | N12 | H121 | 34.7° | 94.9° |
| C02 | C01 | N12 | O11 | 179.4° | 179.9° |
| C02 | C01 | N12 | C13 | 179.4° | 174.8° |
| C02 | C01 | N12 | H121 | 0.6° | 5.3° |
| O30 | C28 | C25 | O04 | 162.9° | 9.3° |
| O30 | C28 | C25 | C26 | 45.6° | 155.0° |
| O30 | C28 | C25 | C27 | 21.0° | 136.4° |
| C28 | C25 | O04 | C26 | 150.8° | 145.7° |
| C28 | C25 | O04 | C27 | 141.1° | 145.7° |
| C28 | C25 | C26 | C27 | 103.7° | 107.5° |
| C28 | C25 | C26 | H261 | 146.7° | 145.1° |
| C28 | C25 | C26 | H262 | 5.8° | 0.0° |
| C28 | C25 | C27 | H271 | 2.0° | 0.0° |
| C28 | C25 | C27 | H272 | 142.8° | 144.9° |
| C25 | C28 | O30 | H2 | 179.7° | 180.0° |
| C01 | N12 | C13 | H121 | 180.0° | 179.9° |
| C01 | N12 | C13 | C16 | 93.0° | 155.0° |
| C01 | N12 | C13 | H131 | 28.0° | 35.1° |
| C13 | N12 | C01 | O11 | 0.1° | 5.2° |
| N12 | C13 | C16 | N15 | 115.4° | 180.0° |
| N12 | C13 | C16 | H131 | 121.7° | 120.0° |
| N12 | C13 | C16 | C24 | 6.7° | 60.0° |
| N12 | C13 | C16 | C23 | 127.3° | 60.0° |
| N12 | C13 | C14 | H1 | 163.0° | 180.0° |
| O04 | C25 | C26 | C27 | 105.0° | 107.5° |
| O04 | C25 | C26 | H261 | 4.5° | 0.0° |
| O04 | C25 | C26 | H262 | 145.5° | 145.0° |
| O04 | C25 | C27 | H271 | 140.6° | 145.0° |
| O04 | C25 | C27 | H272 | 0.3° | 0.0° |
| C25 | C26 | C27 | H261 | 109.5° | 107.4° |
| C25 | C26 | C27 | H262 | 109.5° | 107.5° |
| C25 | C26 | H261 | H262 | 144.7° | 145.7° |
| C26 | C25 | C27 | H271 | 109.5° | 107.5° |
| C26 | C25 | C27 | H272 | 109.6° | 107.6° |
| C25 | C27 | H271 | H272 | 144.6° | 145.6° |
| O11 | C01 | N12 | H121 | 179.9° | 174.8° |
| N15 | C16 | C13 | C24 | 122.1° | 120.0° |
| N15 | C16 | C13 | C23 | 117.3° | 120.0° |
| N15 | C16 | C24 | C23 | 117.6° | 120.0° |
| N15 | C16 | C13 | H131 | 122.9° | 60.0° |
| N15 | C16 | C23 | H233 | 180.0° | 180.0° |
| N15 | C16 | C23 | H232 | 60.0° | 60.0° |
| N15 | C16 | C23 | H231 | 60.0° | 60.0° |
| N15 | C16 | C24 | H241 | 180.0° | 59.9° |
| N15 | C16 | C24 | H242 | 60.0° | 60.0° |
| N15 | C16 | C24 | H243 | 60.0° | 179.9° |
| C13 | C16 | C24 | C23 | 119.3° | 120.0° |
| C16 | C13 | C14 | H1 | 76.6° | 60.0° |
| C13 | C16 | C23 | H233 | 60.3° | 60.0° |
| C13 | C16 | C23 | H232 | 179.7° | 180.0° |
| C13 | C16 | C23 | H231 | 59.7° | 60.0° |
| C13 | C16 | C24 | H241 | 56.9° | 60.0° |
| C13 | C16 | C24 | H242 | 63.1° | 179.9° |
| C13 | C16 | C24 | H243 | 176.9° | 60.0° |
| C16 | C13 | N12 | H121 | 87.0° | 25.0° |
| C13 | C16 | N15 | H151 | 173.3° | 56.1° |
| C27 | C26 | H261 | H262 | 144.7° | 145.7° |
| C26 | C27 | H271 | H272 | 144.6° | 145.7° |
| C24 | C16 | C13 | H131 | 115.0° | 180.0° |
| C24 | C16 | C23 | H233 | 61.2° | 60.0° |
| C24 | C16 | C23 | H232 | 58.8° | 60.0° |
| C24 | C16 | C23 | H231 | 178.8° | 180.0° |
| C16 | C24 | H241 | H242 | 120.0° | 119.9° |
| C16 | C24 | H241 | H243 | 120.0° | 120.0° |
| C16 | C24 | H242 | H243 | 120.0° | 120.1° |
| C24 | C16 | N15 | H151 | 63.4° | 176.1° |
| C23 | C16 | C13 | H131 | 5.6° | 60.0° |
| C16 | C23 | H233 | H232 | 120.0° | 120.0° |
| C16 | C23 | H233 | H231 | 120.0° | 120.0° |
| C16 | C23 | H232 | H231 | 120.0° | 120.0° |
| C23 | C16 | C24 | H241 | 62.4° | 180.0° |
| C23 | C16 | C24 | H242 | 177.6° | 60.1° |
| C23 | C16 | C24 | H243 | 57.6° | 60.0° |
| C23 | C16 | N15 | H151 | 55.8° | 63.9° |
| H1 | C14 | C13 | H131 | 45.0° | 59.9° |
| H131 | C13 | N12 | H121 | 152.0° | 145.0° |
| H233 | C23 | H232 | H231 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H261 | C26 | C27 | H271 | 140.9° | 145.0° |
| H261 | C26 | C27 | H272 | 0.0° | 0.0° |
| H262 | C26 | C27 | H271 | 0.1° | 0.0° |
| H262 | C26 | C27 | H272 | 141.0° | 145.0° |
