MSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.44Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | doub | 1.34Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.55Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.49Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | N12 | sing | 1.38Å | 1.42Å | |
| C7 | C8 | doub | 1.38Å | 1.50Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.51Å | Aromatic |
| C8 | O26 | sing | 1.36Å | 1.43Å | |
| C9 | C10 | doub | 1.37Å | 1.50Å | Aromatic |
| C9 | O31 | sing | 1.36Å | 1.43Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| N12 | C14 | sing | 1.40Å | 1.38Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | doub | 1.39Å | 1.48Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.47Å | Aromatic |
| C16 | S21 | sing | 1.76Å | 1.74Å | |
| C17 | C18 | sing | 1.38Å | 1.48Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.49Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| S21 | C22 | sing | 1.81Å | 1.83Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| O26 | C27 | sing | 1.43Å | 1.35Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å | |
| O31 | C32 | sing | 1.43Å | 1.44Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C32 | H323 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 121.6° |
| N1 | C2 | N3 | 121.6° | 122.9° |
| N1 | C2 | H21 | 119.2° | 118.6° |
| N1 | C6 | C5 | 119.4° | 118.2° |
| N1 | C6 | N12 | 119.4° | 120.9° |
| N3 | C2 | H21 | 119.3° | 118.5° |
| C2 | N3 | C4 | 120.9° | 120.5° |
| N3 | C4 | C5 | 119.4° | 118.7° |
| N3 | C4 | C7 | 121.2° | 121.9° |
| C5 | C4 | C7 | 119.3° | 119.5° |
| C4 | C5 | C6 | 116.0° | 118.1° |
| C4 | C5 | C10 | 118.9° | 119.9° |
| C4 | C7 | C8 | 121.2° | 119.5° |
| C4 | C7 | H71 | 118.6° | 120.2° |
| C6 | C5 | C10 | 124.9° | 122.0° |
| C5 | C6 | N12 | 121.2° | 120.9° |
| C5 | C10 | C9 | 120.5° | 119.7° |
| C5 | C10 | H101 | 119.4° | 120.2° |
| C6 | N12 | C14 | 132.0° | 120.0° |
| C6 | N12 | H121 | 104.5° | 120.0° |
| C8 | C7 | H71 | 120.2° | 120.3° |
| C7 | C8 | C9 | 119.4° | 120.7° |
| C7 | C8 | O26 | 123.8° | 119.6° |
| C9 | C8 | O26 | 116.8° | 119.6° |
| C8 | C9 | C10 | 119.9° | 120.7° |
| C8 | C9 | O31 | 115.7° | 119.6° |
| C8 | O26 | C27 | 124.1° | 106.8° |
| C10 | C9 | O31 | 124.3° | 119.7° |
| C9 | C10 | H101 | 120.1° | 120.1° |
| C9 | O31 | C32 | 123.7° | 106.8° |
| C14 | N12 | H121 | 104.4° | 120.0° |
| N12 | C14 | C15 | 120.7° | 120.0° |
| N12 | C14 | C19 | 119.8° | 120.1° |
| C15 | C14 | C19 | 119.4° | 119.9° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C14 | C15 | H151 | 120.1° | 120.1° |
| C14 | C19 | C18 | 119.3° | 120.1° |
| C14 | C19 | H191 | 120.0° | 119.9° |
| C16 | C15 | H151 | 119.3° | 120.1° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C15 | C16 | S21 | 119.8° | 120.0° |
| C17 | C16 | S21 | 120.0° | 120.1° |
| C16 | C17 | C18 | 119.3° | 120.1° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C16 | S21 | C22 | 106.0° | 100.0° |
| C18 | C17 | H171 | 120.8° | 120.0° |
| C17 | C18 | C19 | 120.5° | 120.2° |
| C17 | C18 | H181 | 119.5° | 120.0° |
| C19 | C18 | H181 | 120.0° | 119.8° |
| C18 | C19 | H191 | 120.7° | 120.0° |
| S21 | C22 | H221 | 105.9° | 109.5° |
| S21 | C22 | H222 | 113.5° | 109.4° |
| S21 | C22 | H223 | 113.5° | 109.5° |
| H221 | C22 | H222 | 113.5° | 109.5° |
| H221 | C22 | H223 | 113.5° | 109.5° |
| H222 | C22 | H223 | 97.0° | 109.5° |
| O26 | C27 | H271 | 124.0° | 109.5° |
| O26 | C27 | H272 | 107.0° | 109.5° |
| O26 | C27 | H273 | 107.0° | 109.4° |
| H271 | C27 | H272 | 107.1° | 109.5° |
| H271 | C27 | H273 | 107.1° | 109.5° |
| H272 | C27 | H273 | 102.6° | 109.4° |
| O31 | C32 | H321 | 123.7° | 109.5° |
| O31 | C32 | H322 | 107.2° | 109.4° |
| O31 | C32 | H323 | 107.2° | 109.5° |
| H321 | C32 | H322 | 107.2° | 109.5° |
| H321 | C32 | H323 | 107.1° | 109.5° |
| H322 | C32 | H323 | 102.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H21 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 5.8° | 0.1° |
| C2 | N1 | C6 | C5 | 2.2° | 0.1° |
| C2 | N1 | C6 | N12 | 176.8° | 180.0° |
| C6 | N1 | C2 | N3 | 4.3° | 0.1° |
| C6 | N1 | C2 | H21 | 175.7° | 180.0° |
| N1 | C6 | C5 | C4 | 1.6° | 0.1° |
| N1 | C6 | C5 | N12 | 179.0° | 180.0° |
| N1 | C6 | C5 | C10 | 176.8° | 179.9° |
| N1 | C6 | N12 | C14 | 20.7° | 5.5° |
| N1 | C6 | N12 | H121 | 104.6° | 174.4° |
| C2 | N3 | C4 | C5 | 5.1° | 0.1° |
| C2 | N3 | C4 | C7 | 170.6° | 180.0° |
| H21 | C2 | N3 | C4 | 174.2° | 180.0° |
| N3 | C4 | C5 | C7 | 175.8° | 179.9° |
| N3 | C4 | C5 | C6 | 3.0° | 0.1° |
| N3 | C4 | C5 | C10 | 178.6° | 179.9° |
| N3 | C4 | C7 | C8 | 170.7° | 179.9° |
| N3 | C4 | C7 | H71 | 9.3° | 0.0° |
| C4 | C5 | C6 | C10 | 175.2° | 179.8° |
| C4 | C5 | C6 | N12 | 177.4° | 180.0° |
| C5 | C4 | C7 | C8 | 5.0° | 0.1° |
| C5 | C4 | C7 | H71 | 175.0° | 179.9° |
| C4 | C5 | C10 | C9 | 7.3° | 0.1° |
| C4 | C5 | C10 | H101 | 172.7° | 180.0° |
| C7 | C4 | C5 | C6 | 172.8° | 180.0° |
| C7 | C4 | C5 | C10 | 2.8° | 0.1° |
| C4 | C7 | C8 | H71 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 8.2° | 0.2° |
| C4 | C7 | C8 | O26 | 168.4° | 180.0° |
| C6 | C5 | C10 | C9 | 167.8° | 179.7° |
| C6 | C5 | C10 | H101 | 12.2° | 0.1° |
| C5 | C6 | N12 | C14 | 160.3° | 174.5° |
| C5 | C6 | N12 | H121 | 74.4° | 5.6° |
| C10 | C5 | C6 | N12 | 2.2° | 0.1° |
| C5 | C10 | C9 | C8 | 4.2° | 0.4° |
| C5 | C10 | C9 | H101 | 180.0° | 179.8° |
| C5 | C10 | C9 | O31 | 173.6° | 180.0° |
| C6 | N12 | C14 | H121 | 125.3° | 179.9° |
| C6 | N12 | C14 | C15 | 57.4° | 33.1° |
| C6 | N12 | C14 | C19 | 120.6° | 147.2° |
| C7 | C8 | C9 | O26 | 176.8° | 179.8° |
| C7 | C8 | C9 | C10 | 3.6° | 0.5° |
| C7 | C8 | C9 | O31 | 178.4° | 180.0° |
| C7 | C8 | O26 | C27 | 13.1° | 0.1° |
| H71 | C7 | C8 | C9 | 171.8° | 179.8° |
| H71 | C7 | C8 | O26 | 11.6° | 0.0° |
| C8 | C9 | C10 | O31 | 177.8° | 179.5° |
| C8 | C9 | C10 | H101 | 175.8° | 179.7° |
| C9 | C8 | O26 | C27 | 170.2° | 179.7° |
| C8 | C9 | O31 | C32 | 169.0° | 179.5° |
| O26 | C8 | C9 | C10 | 173.2° | 179.8° |
| O26 | C8 | C9 | O31 | 4.8° | 0.2° |
| C8 | O26 | C27 | H271 | 180.0° | 180.0° |
| C8 | O26 | C27 | H272 | 54.7° | 59.9° |
| C8 | O26 | C27 | H273 | 54.7° | 60.0° |
| C10 | C9 | O31 | C32 | 13.1° | 0.0° |
| O31 | C9 | C10 | H101 | 6.4° | 0.2° |
| C9 | O31 | C32 | H321 | 180.0° | 180.0° |
| C9 | O31 | C32 | H322 | 54.7° | 60.0° |
| C9 | O31 | C32 | H323 | 54.7° | 60.0° |
| N12 | C14 | C15 | C19 | 178.0° | 179.7° |
| N12 | C14 | C15 | C16 | 167.7° | 179.8° |
| N12 | C14 | C15 | H151 | 12.4° | 0.2° |
| N12 | C14 | C19 | C18 | 173.6° | 180.0° |
| N12 | C14 | C19 | H191 | 6.5° | 0.1° |
| H121 | N12 | C14 | C15 | 177.3° | 147.0° |
| H121 | N12 | C14 | C19 | 4.7° | 32.7° |
| C14 | C15 | C16 | H151 | 179.9° | 179.5° |
| C14 | C15 | C16 | C17 | 10.4° | 0.5° |
| C14 | C15 | C16 | S21 | 169.3° | 179.8° |
| C15 | C14 | C19 | C18 | 4.4° | 0.3° |
| C15 | C14 | C19 | H191 | 175.5° | 179.8° |
| C19 | C14 | C15 | C16 | 10.3° | 0.5° |
| C19 | C14 | C15 | H151 | 169.6° | 179.9° |
| C14 | C19 | C18 | C17 | 1.4° | 0.0° |
| C14 | C19 | C18 | H191 | 179.9° | 180.0° |
| C14 | C19 | C18 | H181 | 178.6° | 179.9° |
| C15 | C16 | C17 | S21 | 179.6° | 179.7° |
| C15 | C16 | C17 | C18 | 4.4° | 0.3° |
| C15 | C16 | C17 | H171 | 175.6° | 179.7° |
| C15 | C16 | S21 | C22 | 38.9° | 179.7° |
| H151 | C15 | C16 | C17 | 169.6° | 179.9° |
| H151 | C15 | C16 | S21 | 10.8° | 0.3° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.4° | 0.0° |
| C16 | C17 | C18 | H181 | 178.6° | 179.9° |
| C17 | C16 | S21 | C22 | 140.8° | 0.0° |
| S21 | C16 | C17 | C18 | 175.2° | 180.0° |
| S21 | C16 | C17 | H171 | 4.8° | 0.0° |
| C16 | S21 | C22 | H221 | 180.0° | 180.0° |
| C16 | S21 | C22 | H222 | 54.8° | 60.0° |
| C16 | S21 | C22 | H223 | 54.8° | 60.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 178.7° | 180.0° |
| H171 | C17 | C18 | C19 | 178.6° | 180.0° |
| H171 | C17 | C18 | H181 | 1.4° | 0.1° |
| H181 | C18 | C19 | H191 | 1.3° | 0.0° |
| S21 | C22 | H221 | H222 | 125.2° | 120.0° |
| S21 | C22 | H221 | H223 | 125.2° | 120.0° |
| S21 | C22 | H222 | H223 | 119.4° | 120.0° |
| H221 | C22 | H222 | H223 | 119.5° | 120.1° |
| O26 | C27 | H271 | H272 | 125.2° | 120.1° |
| O26 | C27 | H271 | H273 | 125.3° | 120.0° |
| O26 | C27 | H272 | H273 | 112.5° | 119.9° |
| H271 | C27 | H272 | H273 | 112.6° | 120.0° |
| O31 | C32 | H321 | H322 | 125.3° | 120.0° |
| O31 | C32 | H321 | H323 | 125.3° | 120.1° |
| O31 | C32 | H322 | H323 | 112.7° | 120.0° |
| H321 | C32 | H322 | H323 | 112.6° | 120.1° |
