CMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.32Å | 1.32Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| N2 | C5 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| N1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| O1 | C7 | sing | 1.44Å | 1.44Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | N3 | sing | 1.45Å | 1.45Å | |
| N3 | S | sing | 1.53Å | 1.53Å | |
| S | O3 | doub | 1.47Å | 1.47Å | |
| S | O2 | doub | 1.48Å | 1.48Å | |
| S | C10 | sing | 1.62Å | 1.62Å | |
| C10 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | C11 | sing | 1.29Å | 1.29Å | Aromatic |
| N2 | H2 | sing | 1.00Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.10Å | 1.10Å | |
| C7 | H72C | sing | 1.10Å | 1.10Å | |
| C8 | H81C | sing | 1.10Å | 1.10Å | |
| C8 | H82C | sing | 1.10Å | 1.10Å | |
| C9 | H91C | sing | 1.10Å | 1.10Å | |
| C9 | H92C | sing | 1.10Å | 1.10Å | |
| N3 | HB | sing | 1.00Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C14 | H143 | sing | 1.10Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C6 | N2 | 123.7° | 123.7° |
| O4 | C6 | O1 | 119.0° | 119.0° |
| N2 | C6 | O1 | 117.2° | 117.2° |
| C6 | N2 | C5 | 126.7° | 126.7° |
| C6 | N2 | H2 | 116.7° | 116.7° |
| C6 | O1 | C7 | 117.8° | 117.8° |
| N2 | C5 | C4 | 117.2° | 117.2° |
| N2 | C5 | C1 | 124.6° | 124.6° |
| C5 | N2 | H2 | 116.6° | 116.6° |
| C4 | C5 | C1 | 117.9° | 117.9° |
| C5 | C4 | C3 | 121.4° | 121.4° |
| C5 | C4 | H4 | 119.3° | 119.3° |
| C5 | C1 | C2 | 118.3° | 118.3° |
| C5 | C1 | H1 | 120.8° | 120.8° |
| C4 | C3 | N1 | 120.4° | 120.4° |
| C3 | C4 | H4 | 119.3° | 119.3° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| C3 | N1 | C2 | 119.5° | 119.5° |
| N1 | C3 | H3 | 119.8° | 119.8° |
| N1 | C2 | C1 | 122.4° | 122.4° |
| N1 | C2 | HA | 118.8° | 118.8° |
| C2 | C1 | H1 | 120.8° | 120.8° |
| C1 | C2 | HA | 118.8° | 118.8° |
| O1 | C7 | C8 | 108.2° | 108.2° |
| O1 | C7 | H71C | 109.9° | 109.9° |
| O1 | C7 | H72C | 110.2° | 110.2° |
| C7 | C8 | C9 | 110.1° | 110.1° |
| C8 | C7 | H71C | 109.9° | 109.9° |
| C8 | C7 | H72C | 110.2° | 110.2° |
| C7 | C8 | H81C | 109.3° | 109.3° |
| C7 | C8 | H82C | 109.1° | 109.1° |
| C8 | C9 | N3 | 106.9° | 106.9° |
| C9 | C8 | H81C | 109.3° | 109.3° |
| C9 | C8 | H82C | 109.1° | 109.1° |
| C8 | C9 | H91C | 110.3° | 110.3° |
| C8 | C9 | H92C | 110.9° | 110.9° |
| C9 | N3 | S | 121.5° | 121.5° |
| N3 | C9 | H91C | 110.3° | 110.3° |
| N3 | C9 | H92C | 110.9° | 110.9° |
| C9 | N3 | HB | 105.6° | 105.6° |
| N3 | S | O3 | 105.6° | 105.6° |
| N3 | S | O2 | 111.1° | 111.1° |
| N3 | S | C10 | 106.9° | 106.9° |
| S | N3 | HB | 105.6° | 105.6° |
| O3 | S | O2 | 114.8° | 114.8° |
| O3 | S | C10 | 111.0° | 111.0° |
| O2 | S | C10 | 107.2° | 107.2° |
| S | C10 | C16 | 120.3° | 120.3° |
| S | C10 | C11 | 120.8° | 120.8° |
| C16 | C10 | C11 | 118.8° | 118.8° |
| C10 | C16 | C15 | 117.5° | 117.5° |
| C10 | C16 | H16 | 121.2° | 121.2° |
| C10 | C11 | C12 | 121.3° | 121.3° |
| C10 | C11 | H11 | 119.4° | 119.4° |
| C16 | C15 | C13 | 119.2° | 119.2° |
| C15 | C16 | H16 | 121.2° | 121.2° |
| C16 | C15 | H15 | 120.4° | 120.4° |
| C15 | C13 | C14 | 118.7° | 118.7° |
| C15 | C13 | C12 | 121.1° | 121.1° |
| C13 | C15 | H15 | 120.4° | 120.4° |
| C14 | C13 | C12 | 120.2° | 120.2° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C13 | C12 | C11 | 122.1° | 122.1° |
| C13 | C12 | H12 | 118.9° | 119.0° |
| C12 | C11 | H11 | 119.3° | 119.3° |
| C11 | C12 | H12 | 119.0° | 118.9° |
| H71C | C7 | H72C | 108.5° | 108.5° |
| H81C | C8 | H82C | 110.0° | 110.0° |
| H91C | C9 | H92C | 107.5° | 107.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C6 | N2 | O1 | 176.2° | 176.2° |
| O4 | C6 | N2 | C5 | 176.0° | 176.0° |
| O4 | C6 | O1 | C7 | 3.5° | 3.5° |
| O4 | C6 | N2 | H2 | 4.0° | 4.0° |
| C6 | N2 | C5 | H2 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 171.4° | 171.4° |
| C6 | N2 | C5 | C1 | 14.8° | 14.8° |
| N2 | C6 | O1 | C7 | 179.9° | 179.9° |
| O1 | C6 | N2 | C5 | 7.8° | 7.8° |
| C6 | O1 | C7 | C8 | 170.7° | 170.7° |
| O1 | C6 | N2 | H2 | 172.3° | 172.3° |
| C6 | O1 | C7 | H71C | 69.3° | 69.3° |
| C6 | O1 | C7 | H72C | 50.2° | 50.2° |
| N2 | C5 | C4 | C1 | 174.2° | 174.2° |
| N2 | C5 | C4 | C3 | 176.4° | 176.4° |
| N2 | C5 | C1 | C2 | 175.4° | 175.4° |
| N2 | C5 | C4 | H4 | 3.5° | 3.5° |
| N2 | C5 | C1 | H1 | 4.6° | 4.6° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 1.9° | 1.9° |
| C4 | C5 | C1 | C2 | 1.6° | 1.6° |
| C4 | C5 | N2 | H2 | 8.6° | 8.6° |
| C4 | C5 | C1 | H1 | 178.4° | 178.4° |
| C5 | C4 | C3 | H3 | 178.1° | 178.1° |
| C1 | C5 | C4 | C3 | 2.2° | 2.2° |
| C5 | C1 | C2 | N1 | 0.7° | 0.7° |
| C5 | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C5 | N2 | H2 | 165.2° | 165.2° |
| C1 | C5 | C4 | H4 | 177.8° | 177.8° |
| C5 | C1 | C2 | HA | 179.3° | 179.3° |
| C4 | C3 | N1 | H3 | 180.0° | 180.0° |
| C4 | C3 | N1 | C2 | 0.9° | 0.9° |
| C3 | N1 | C2 | C1 | 0.3° | 0.3° |
| N1 | C3 | C4 | H4 | 178.1° | 178.1° |
| C3 | N1 | C2 | HA | 179.6° | 179.6° |
| N1 | C2 | C1 | HA | 180.0° | 180.0° |
| N1 | C2 | C1 | H1 | 179.3° | 179.3° |
| C2 | N1 | C3 | H3 | 179.1° | 179.1° |
| O1 | C7 | C8 | H71C | 120.0° | 120.0° |
| O1 | C7 | C8 | H72C | 120.5° | 120.5° |
| O1 | C7 | C8 | C9 | 59.2° | 59.2° |
| O1 | C7 | H71C | H72C | 120.5° | 120.5° |
| O1 | C7 | C8 | H81C | 179.2° | 179.2° |
| O1 | C7 | C8 | H82C | 60.5° | 60.5° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 119.7° | 119.7° |
| C7 | C8 | C9 | N3 | 170.5° | 170.5° |
| C8 | C7 | H71C | H72C | 120.5° | 120.5° |
| C7 | C8 | H81C | H82C | 119.7° | 119.7° |
| C7 | C8 | C9 | H91C | 50.5° | 50.5° |
| C7 | C8 | C9 | H92C | 68.5° | 68.5° |
| C8 | C9 | N3 | H91C | 120.0° | 120.0° |
| C8 | C9 | N3 | H92C | 121.0° | 121.0° |
| C8 | C9 | N3 | S | 106.1° | 106.1° |
| C9 | C8 | C7 | H71C | 60.8° | 60.8° |
| C9 | C8 | C7 | H72C | 179.7° | 179.7° |
| C9 | C8 | H81C | H82C | 119.8° | 119.7° |
| C8 | C9 | H91C | H92C | 121.1° | 121.1° |
| C8 | C9 | N3 | HB | 133.9° | 133.9° |
| C9 | N3 | S | HB | 120.0° | 120.0° |
| C9 | N3 | S | O3 | 163.5° | 163.5° |
| C9 | N3 | S | O2 | 38.4° | 38.4° |
| C9 | N3 | S | C10 | 78.3° | 78.3° |
| N3 | C9 | C8 | H81C | 69.5° | 69.5° |
| N3 | C9 | C8 | H82C | 50.8° | 50.8° |
| N3 | C9 | H91C | H92C | 121.0° | 121.0° |
| N3 | S | O3 | O2 | 122.8° | 122.8° |
| N3 | S | O3 | C10 | 115.5° | 115.5° |
| N3 | S | O2 | C10 | 116.5° | 116.5° |
| N3 | S | C10 | C16 | 109.7° | 109.7° |
| N3 | S | C10 | C11 | 68.5° | 68.5° |
| S | N3 | C9 | H91C | 13.9° | 13.9° |
| S | N3 | C9 | H92C | 132.9° | 132.9° |
| O3 | S | O2 | C10 | 123.8° | 123.8° |
| O3 | S | C10 | C16 | 135.6° | 135.6° |
| O3 | S | C10 | C11 | 46.2° | 46.2° |
| O3 | S | N3 | HB | 43.5° | 43.5° |
| O2 | S | C10 | C16 | 9.6° | 9.6° |
| O2 | S | C10 | C11 | 172.3° | 172.3° |
| O2 | S | N3 | HB | 81.6° | 81.6° |
| S | C10 | C16 | C11 | 178.2° | 178.2° |
| S | C10 | C16 | C15 | 178.3° | 178.3° |
| S | C10 | C11 | C12 | 179.1° | 179.1° |
| C10 | S | N3 | HB | 161.7° | 161.7° |
| S | C10 | C16 | H16 | 1.7° | 1.7° |
| S | C10 | C11 | H11 | 0.9° | 0.9° |
| C10 | C16 | C15 | H16 | 180.0° | 180.0° |
| C10 | C16 | C15 | C13 | 0.6° | 0.6° |
| C16 | C10 | C11 | C12 | 0.9° | 0.9° |
| C16 | C10 | C11 | H11 | 179.0° | 179.0° |
| C10 | C16 | C15 | H15 | 179.4° | 179.4° |
| C11 | C10 | C16 | C15 | 0.2° | 0.2° |
| C10 | C11 | C12 | C13 | 1.0° | 1.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C16 | H16 | 179.8° | 179.8° |
| C10 | C11 | C12 | H12 | 179.0° | 179.1° |
| C16 | C15 | C13 | H15 | 180.0° | 180.0° |
| C16 | C15 | C13 | C14 | 179.7° | 179.7° |
| C16 | C15 | C13 | C12 | 0.6° | 0.6° |
| C15 | C13 | C14 | C12 | 179.7° | 179.7° |
| C15 | C13 | C12 | C11 | 0.2° | 0.2° |
| C13 | C15 | C16 | H16 | 179.4° | 179.4° |
| C15 | C13 | C14 | H141 | 137.9° | 137.9° |
| C15 | C13 | C14 | H142 | 17.8° | 17.8° |
| C15 | C13 | C14 | H143 | 102.1° | 102.1° |
| C15 | C13 | C12 | H12 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 179.5° | 179.5° |
| C14 | C13 | C15 | H15 | 0.3° | 0.3° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C13 | C12 | H12 | 0.5° | 0.5° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.0° | 179.0° |
| C12 | C13 | C15 | H15 | 179.4° | 179.4° |
| C12 | C13 | C14 | H141 | 41.8° | 41.8° |
| C12 | C13 | C14 | H142 | 161.8° | 161.8° |
| C12 | C13 | C14 | H143 | 78.2° | 78.2° |
| H4 | C4 | C3 | H3 | 1.9° | 1.9° |
| H1 | C1 | C2 | HA | 0.7° | 0.7° |
| H71C | C7 | C8 | H81C | 59.3° | 59.3° |
| H71C | C7 | C8 | H82C | 179.5° | 179.5° |
| H72C | C7 | C8 | H81C | 60.3° | 60.3° |
| H72C | C7 | C8 | H82C | 60.0° | 60.0° |
| H81C | C8 | C9 | H91C | 170.5° | 170.5° |
| H81C | C8 | C9 | H92C | 51.5° | 51.5° |
| H82C | C8 | C9 | H91C | 69.2° | 69.2° |
| H82C | C8 | C9 | H92C | 171.8° | 171.8° |
| H91C | C9 | N3 | HB | 106.2° | 106.2° |
| H92C | C9 | N3 | HB | 12.8° | 12.8° |
| H16 | C16 | C15 | H15 | 0.6° | 0.6° |
| H11 | C11 | C12 | H12 | 1.0° | 0.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
