MP2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.22Å | 1.22Å | |
| C19 | N18 | sing | 1.35Å | 1.33Å | |
| C19 | O22 | sing | 1.35Å | 1.45Å | |
| N18 | C15 | sing | 1.46Å | 1.44Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | S21 | sing | 1.81Å | 1.81Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| S21 | H21 | sing | 1.34Å | 1.30Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C13 | N | sing | 1.35Å | 1.33Å | |
| N | CA | sing | 1.46Å | 1.44Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| C | O1 | sing | 1.34Å | 1.26Å | |
| C | O2 | doub | 1.21Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O22 | C23 | sing | 1.45Å | 1.43Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | N18 | 123.0° | 120.0° |
| O20 | C19 | O22 | 120.0° | 120.0° |
| N18 | C19 | O22 | 117.0° | 120.0° |
| C19 | N18 | C15 | 120.5° | 120.0° |
| C19 | N18 | H18 | 119.7° | 120.0° |
| C19 | O22 | C23 | 117.8° | 120.0° |
| C15 | N18 | H18 | 119.8° | 120.1° |
| N18 | C15 | C17 | 107.2° | 109.5° |
| N18 | C15 | C13 | 107.5° | 109.5° |
| N18 | C15 | H15 | 113.4° | 109.5° |
| C17 | C15 | C13 | 113.0° | 109.4° |
| C17 | C15 | H15 | 108.0° | 109.5° |
| C15 | C17 | S21 | 112.9° | 109.5° |
| C15 | C17 | H171 | 107.6° | 109.5° |
| C15 | C17 | H172 | 108.3° | 109.5° |
| C13 | C15 | H15 | 107.7° | 109.5° |
| C15 | C13 | O14 | 118.4° | 120.0° |
| C15 | C13 | N | 122.1° | 120.0° |
| S21 | C17 | H171 | 107.5° | 109.5° |
| S21 | C17 | H172 | 108.3° | 109.5° |
| C17 | S21 | H21 | 109.5° | 100.0° |
| H171 | C17 | H172 | 112.2° | 109.5° |
| O14 | C13 | N | 119.4° | 120.0° |
| C13 | N | CA | 124.8° | 120.0° |
| C13 | N | HN | 117.6° | 120.0° |
| CA | N | HN | 117.6° | 120.0° |
| N | CA | C | 113.0° | 109.4° |
| N | CA | HA1 | 107.5° | 109.5° |
| N | CA | HA2 | 108.3° | 109.5° |
| C | CA | HA1 | 107.5° | 109.4° |
| C | CA | HA2 | 108.3° | 109.5° |
| CA | C | O1 | 120.3° | 120.0° |
| CA | C | O2 | 115.3° | 120.0° |
| HA1 | CA | HA2 | 112.2° | 109.5° |
| O1 | C | O2 | 124.4° | 120.0° |
| C | O1 | HO1 | 109.5° | 120.0° |
| O22 | C23 | C24 | 108.6° | 109.5° |
| O22 | C23 | H231 | 110.0° | 109.5° |
| O22 | C23 | H232 | 109.8° | 109.5° |
| C24 | C23 | H231 | 110.0° | 109.5° |
| C24 | C23 | H232 | 109.8° | 109.5° |
| C23 | C24 | C29 | 120.2° | 120.0° |
| C23 | C24 | C25 | 118.8° | 120.0° |
| H231 | C23 | H232 | 108.8° | 109.4° |
| C29 | C24 | C25 | 121.0° | 119.9° |
| C24 | C29 | C28 | 119.3° | 120.0° |
| C24 | C29 | H29 | 120.3° | 119.9° |
| C24 | C25 | C26 | 119.4° | 120.0° |
| C24 | C25 | H25 | 120.3° | 120.0° |
| C28 | C29 | H29 | 120.4° | 120.0° |
| C29 | C28 | C27 | 120.2° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C28 | C27 | C26 | 120.1° | 120.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C26 | C25 | H25 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | N18 | O22 | 179.4° | 180.0° |
| O20 | C19 | N18 | C15 | 1.3° | 0.0° |
| O20 | C19 | N18 | H18 | 178.7° | 180.0° |
| O20 | C19 | O22 | C23 | 6.5° | 0.0° |
| C19 | N18 | C15 | H18 | 180.0° | 180.0° |
| C19 | N18 | C15 | C17 | 166.6° | 85.0° |
| C19 | N18 | C15 | C13 | 71.6° | 155.0° |
| C19 | N18 | C15 | H15 | 47.4° | 35.0° |
| N18 | C19 | O22 | C23 | 172.9° | 180.0° |
| O22 | C19 | N18 | C15 | 179.3° | 180.0° |
| O22 | C19 | N18 | H18 | 0.7° | 0.0° |
| C19 | O22 | C23 | C24 | 176.6° | 180.0° |
| C19 | O22 | C23 | H231 | 56.3° | 60.0° |
| C19 | O22 | C23 | H232 | 63.4° | 60.0° |
| N18 | C15 | C17 | C13 | 118.3° | 120.0° |
| N18 | C15 | C17 | H15 | 122.6° | 120.0° |
| N18 | C15 | C13 | H15 | 122.6° | 120.1° |
| N18 | C15 | C17 | S21 | 168.5° | 60.0° |
| N18 | C15 | C17 | H171 | 73.0° | 59.9° |
| N18 | C15 | C17 | H172 | 48.5° | 180.0° |
| N18 | C15 | C13 | O14 | 32.7° | 0.1° |
| N18 | C15 | C13 | N | 145.3° | 180.0° |
| H18 | N18 | C15 | C17 | 13.4° | 95.0° |
| H18 | N18 | C15 | C13 | 108.4° | 24.9° |
| H18 | N18 | C15 | H15 | 132.6° | 145.0° |
| C17 | C15 | C13 | H15 | 119.3° | 120.0° |
| C15 | C17 | S21 | H171 | 118.5° | 120.0° |
| C15 | C17 | S21 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H172 | 119.0° | 120.0° |
| C15 | C17 | S21 | H21 | 4.1° | 180.0° |
| C17 | C15 | C13 | O14 | 85.5° | 120.0° |
| C17 | C15 | C13 | N | 96.6° | 60.0° |
| C13 | C15 | C17 | S21 | 73.3° | 180.0° |
| C13 | C15 | C17 | H171 | 45.2° | 60.0° |
| C13 | C15 | C17 | H172 | 166.7° | 60.0° |
| C15 | C13 | O14 | N | 178.0° | 179.9° |
| C15 | C13 | N | CA | 3.7° | 180.0° |
| C15 | C13 | N | HN | 176.3° | 0.0° |
| H15 | C15 | C17 | S21 | 45.9° | 60.0° |
| H15 | C15 | C17 | H171 | 164.3° | 179.9° |
| H15 | C15 | C17 | H172 | 74.1° | 60.0° |
| H15 | C15 | C13 | O14 | 155.3° | 120.0° |
| H15 | C15 | C13 | N | 22.7° | 60.0° |
| S21 | C17 | H171 | H172 | 119.1° | 120.0° |
| H171 | C17 | S21 | H21 | 122.6° | 60.0° |
| H172 | C17 | S21 | H21 | 115.9° | 60.0° |
| O14 | C13 | N | CA | 174.2° | 0.0° |
| O14 | C13 | N | HN | 5.8° | 180.0° |
| C13 | N | CA | HN | 180.0° | 180.0° |
| C13 | N | CA | C | 151.7° | 180.0° |
| C13 | N | CA | HA1 | 33.2° | 60.0° |
| C13 | N | CA | HA2 | 88.3° | 60.0° |
| N | CA | C | HA1 | 118.5° | 120.0° |
| N | CA | C | HA2 | 120.0° | 120.0° |
| N | CA | HA1 | HA2 | 119.0° | 120.1° |
| N | CA | C | O1 | 6.0° | 180.0° |
| N | CA | C | O2 | 173.9° | 0.0° |
| HN | N | CA | C | 28.3° | 0.0° |
| HN | N | CA | HA1 | 146.8° | 120.0° |
| HN | N | CA | HA2 | 91.7° | 120.0° |
| C | CA | HA1 | HA2 | 119.0° | 120.0° |
| CA | C | O1 | O2 | 179.9° | 180.0° |
| CA | C | O1 | HO1 | 179.9° | 180.0° |
| HA1 | CA | C | O1 | 124.5° | 60.0° |
| HA1 | CA | C | O2 | 55.5° | 120.0° |
| HA2 | CA | C | O1 | 114.0° | 59.9° |
| HA2 | CA | C | O2 | 66.1° | 120.0° |
| O2 | C | O1 | HO1 | 0.0° | 0.0° |
| O22 | C23 | C24 | H231 | 120.4° | 120.0° |
| O22 | C23 | C24 | H232 | 120.0° | 120.0° |
| O22 | C23 | H231 | H232 | 120.2° | 120.0° |
| O22 | C23 | C24 | C29 | 119.5° | 90.3° |
| O22 | C23 | C24 | C25 | 60.2° | 89.9° |
| C24 | C23 | H231 | H232 | 120.2° | 120.0° |
| C23 | C24 | C29 | C25 | 179.6° | 179.8° |
| C23 | C24 | C29 | C28 | 180.0° | 179.7° |
| C23 | C24 | C29 | H29 | 0.1° | 0.2° |
| C23 | C24 | C25 | C26 | 179.7° | 180.0° |
| C23 | C24 | C25 | H25 | 0.3° | 0.1° |
| H231 | C23 | C24 | C29 | 120.2° | 149.7° |
| H231 | C23 | C24 | C25 | 60.2° | 30.1° |
| H232 | C23 | C24 | C29 | 0.5° | 29.8° |
| H232 | C23 | C24 | C25 | 179.8° | 150.0° |
| C24 | C29 | C28 | H29 | 180.0° | 179.5° |
| C24 | C29 | C28 | C27 | 0.1° | 0.5° |
| C24 | C29 | C28 | H28 | 179.9° | 179.8° |
| C29 | C24 | C25 | C26 | 0.6° | 0.2° |
| C29 | C24 | C25 | H25 | 179.4° | 179.7° |
| C25 | C24 | C29 | C28 | 0.4° | 0.5° |
| C25 | C24 | C29 | H29 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| C29 | C28 | C27 | H28 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.4° | 0.2° |
| C29 | C28 | C27 | H27 | 179.7° | 179.8° |
| H29 | C29 | C28 | C27 | 179.9° | 180.0° |
| H29 | C29 | C28 | H28 | 0.1° | 0.3° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.1° |
| C28 | C27 | C26 | H26 | 179.8° | 180.0° |
| H28 | C28 | C27 | C26 | 179.6° | 180.0° |
| H28 | C28 | C27 | H27 | 0.3° | 0.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C27 | C26 | C25 | H25 | 179.7° | 180.0° |
| H27 | C27 | C26 | C25 | 179.9° | 179.9° |
| H27 | C27 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C25 | H25 | 0.3° | 0.1° |
