ZPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.35Å | 1.29Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| N3 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O2 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.47Å | 1.43Å | |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.35Å | Aromatic |
| C13 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C10 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C1 | C2 | N1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.4° |
| C3 | C2 | N1 | 110.6° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | N1 | C4 | 121.5° | 120.0° |
| C2 | N1 | H8 | 119.2° | 120.0° |
| N1 | C2 | H4 | 108.6° | 109.5° |
| N1 | C4 | O1 | 119.4° | 120.0° |
| N1 | C4 | N2 | 118.7° | 120.0° |
| C4 | N1 | H8 | 119.2° | 120.0° |
| O1 | C4 | N2 | 121.9° | 120.0° |
| C4 | N2 | C5 | 121.3° | 120.6° |
| C4 | N2 | C8 | 125.2° | 120.4° |
| N2 | C5 | C6 | 111.3° | 108.8° |
| C5 | N2 | C8 | 113.5° | 119.0° |
| N2 | C5 | H10 | 109.0° | 109.2° |
| N2 | C5 | H9 | 109.0° | 110.0° |
| C5 | C6 | N3 | 110.0° | 108.6° |
| C6 | C5 | H10 | 109.0° | 109.6° |
| C6 | C5 | H9 | 109.0° | 109.6° |
| C5 | C6 | H12 | 109.4° | 109.6° |
| C5 | C6 | H11 | 109.3° | 109.6° |
| C6 | N3 | C7 | 112.3° | 118.8° |
| C6 | N3 | C9 | 128.4° | 120.6° |
| N3 | C6 | H12 | 109.4° | 109.6° |
| N3 | C6 | H11 | 109.4° | 109.6° |
| N3 | C7 | C8 | 108.4° | 108.6° |
| C7 | N3 | C9 | 119.2° | 120.6° |
| N3 | C7 | H14 | 109.7° | 109.6° |
| N3 | C7 | H13 | 109.7° | 109.6° |
| C7 | C8 | N2 | 110.6° | 108.6° |
| C8 | C7 | H14 | 109.7° | 109.6° |
| C8 | C7 | H13 | 109.7° | 109.6° |
| C7 | C8 | H16 | 109.2° | 109.6° |
| C7 | C8 | H15 | 109.2° | 109.6° |
| N3 | C9 | O2 | 121.3° | 120.0° |
| N3 | C9 | C10 | 120.4° | 120.0° |
| O2 | C9 | C10 | 118.2° | 120.0° |
| C9 | C10 | C11 | 131.7° | 125.5° |
| C9 | C10 | S1 | 117.0° | 125.5° |
| C10 | C11 | C12 | 110.8° | 113.3° |
| C11 | C10 | S1 | 111.3° | 109.0° |
| C10 | C11 | H17 | 124.6° | 123.3° |
| C11 | C12 | C13 | 113.0° | 115.1° |
| C12 | C11 | H17 | 124.6° | 123.4° |
| C11 | C12 | H18 | 123.5° | 122.5° |
| C12 | C13 | S1 | 112.1° | 110.9° |
| C12 | C13 | H19 | 123.9° | 124.5° |
| C13 | C12 | H18 | 123.5° | 122.4° |
| C13 | S1 | C10 | 91.4° | 91.6° |
| S1 | C13 | H19 | 124.0° | 124.5° |
| N2 | C8 | H16 | 109.2° | 109.6° |
| N2 | C8 | H15 | 109.2° | 109.8° |
| H10 | C5 | H9 | 109.5° | 109.6° |
| H12 | C6 | H11 | 109.5° | 109.8° |
| H14 | C7 | H13 | 109.5° | 109.8° |
| H16 | C8 | H15 | 109.5° | 109.7° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 121.9° | 120.0° |
| C1 | C2 | C3 | H4 | 119.4° | 119.9° |
| C1 | C2 | N1 | H4 | 117.3° | 120.0° |
| C1 | C2 | N1 | C4 | 82.3° | 155.0° |
| C1 | C2 | N1 | H8 | 97.7° | 24.8° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | N1 | H4 | 118.4° | 120.1° |
| C3 | C2 | N1 | C4 | 153.4° | 85.0° |
| C3 | C2 | N1 | H8 | 26.6° | 95.2° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | N1 | C4 | H8 | 180.0° | 179.8° |
| C2 | N1 | C4 | O1 | 27.1° | 0.2° |
| C2 | N1 | C4 | N2 | 149.9° | 179.8° |
| N1 | C2 | C1 | H2 | 57.0° | 180.0° |
| N1 | C2 | C1 | H3 | 177.0° | 60.0° |
| N1 | C2 | C1 | H1 | 63.0° | 60.0° |
| N1 | C2 | C3 | H5 | 58.1° | 60.0° |
| N1 | C2 | C3 | H6 | 61.9° | 180.0° |
| N1 | C2 | C3 | H7 | 178.2° | 60.0° |
| N1 | C4 | O1 | N2 | 176.9° | 180.0° |
| N1 | C4 | N2 | C5 | 173.5° | 0.5° |
| N1 | C4 | N2 | C8 | 8.6° | 178.9° |
| C4 | N1 | C2 | H4 | 35.0° | 35.0° |
| O1 | C4 | N2 | C5 | 9.6° | 179.5° |
| O1 | C4 | N2 | C8 | 168.2° | 1.1° |
| O1 | C4 | N1 | H8 | 152.8° | 180.0° |
| C4 | N2 | C5 | C8 | 178.1° | 179.5° |
| C4 | N2 | C5 | C6 | 130.0° | 124.8° |
| C4 | N2 | C8 | C7 | 127.2° | 124.6° |
| N2 | C4 | N1 | H8 | 30.2° | 0.0° |
| C4 | N2 | C5 | H10 | 9.7° | 115.6° |
| C4 | N2 | C5 | H9 | 109.7° | 4.7° |
| C4 | N2 | C8 | H16 | 7.0° | 4.9° |
| C4 | N2 | C8 | H15 | 112.6° | 115.5° |
| N2 | C5 | C6 | H10 | 120.3° | 119.3° |
| N2 | C5 | C6 | H9 | 120.3° | 120.3° |
| N2 | C5 | C6 | N3 | 52.1° | 49.0° |
| C5 | N2 | C8 | C7 | 54.8° | 54.9° |
| N2 | C5 | H10 | H9 | 119.1° | 120.5° |
| N2 | C5 | C6 | H12 | 68.0° | 168.7° |
| N2 | C5 | C6 | H11 | 172.2° | 70.7° |
| C5 | N2 | C8 | H16 | 174.9° | 174.6° |
| C5 | N2 | C8 | H15 | 65.4° | 65.0° |
| C5 | C6 | N3 | H12 | 120.1° | 119.7° |
| C5 | C6 | N3 | H11 | 120.1° | 119.7° |
| C5 | C6 | N3 | C7 | 58.2° | 55.2° |
| C5 | C6 | N3 | C9 | 119.0° | 125.0° |
| C6 | C5 | N2 | C8 | 51.9° | 54.7° |
| C6 | C5 | H10 | H9 | 119.2° | 120.4° |
| C5 | C6 | H12 | H11 | 119.8° | 120.4° |
| C6 | N3 | C7 | C9 | 177.5° | 179.7° |
| C6 | N3 | C7 | C8 | 60.6° | 55.5° |
| C6 | N3 | C9 | O2 | 152.1° | 9.0° |
| C6 | N3 | C9 | C10 | 31.6° | 171.0° |
| N3 | C6 | C5 | H10 | 172.4° | 70.3° |
| N3 | C6 | C5 | H9 | 68.1° | 169.3° |
| N3 | C6 | H12 | H11 | 119.8° | 120.4° |
| C6 | N3 | C7 | H14 | 59.2° | 64.3° |
| C6 | N3 | C7 | H13 | 179.5° | 175.2° |
| N3 | C7 | C8 | H14 | 119.9° | 119.8° |
| N3 | C7 | C8 | H13 | 119.8° | 119.7° |
| C7 | N3 | C9 | O2 | 30.8° | 171.2° |
| C7 | N3 | C9 | C10 | 145.4° | 8.7° |
| N3 | C7 | C8 | N2 | 57.3° | 49.5° |
| C7 | N3 | C6 | H12 | 61.8° | 174.9° |
| C7 | N3 | C6 | H11 | 178.3° | 64.5° |
| N3 | C7 | H14 | H13 | 120.4° | 120.4° |
| N3 | C7 | C8 | H16 | 177.5° | 169.2° |
| N3 | C7 | C8 | H15 | 62.9° | 70.5° |
| C8 | C7 | N3 | C9 | 116.9° | 124.8° |
| C7 | C8 | N2 | H16 | 120.2° | 119.7° |
| C7 | C8 | N2 | H15 | 120.2° | 119.9° |
| C8 | C7 | H14 | H13 | 120.5° | 120.4° |
| C7 | C8 | H16 | H15 | 119.5° | 120.4° |
| N3 | C9 | O2 | C10 | 176.3° | 180.0° |
| N3 | C9 | C10 | C11 | 10.5° | 153.5° |
| N3 | C9 | C10 | S1 | 172.3° | 26.8° |
| C9 | N3 | C6 | H12 | 120.9° | 5.3° |
| C9 | N3 | C6 | H11 | 1.1° | 115.2° |
| C9 | N3 | C7 | H14 | 123.3° | 115.5° |
| C9 | N3 | C7 | H13 | 3.0° | 5.1° |
| O2 | C9 | C10 | C11 | 165.8° | 26.5° |
| O2 | C9 | C10 | S1 | 11.3° | 153.2° |
| C9 | C10 | C11 | S1 | 177.3° | 179.8° |
| C9 | C10 | C11 | C12 | 178.5° | 179.7° |
| C9 | C10 | S1 | C13 | 175.1° | 179.7° |
| C9 | C10 | C11 | H17 | 1.6° | 0.2° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 11.4° | 0.0° |
| C11 | C10 | S1 | C13 | 2.7° | 0.0° |
| C10 | C11 | C12 | H18 | 168.6° | 179.9° |
| C11 | C12 | C13 | H18 | 180.0° | 179.9° |
| C11 | C12 | C13 | S1 | 13.5° | 0.0° |
| C12 | C11 | C10 | S1 | 4.3° | 0.0° |
| C11 | C12 | C13 | H19 | 166.5° | 179.9° |
| C12 | C13 | S1 | H19 | 180.0° | 180.0° |
| C12 | C13 | S1 | C10 | 9.3° | 0.0° |
| C13 | C12 | C11 | H17 | 168.6° | 180.0° |
| S1 | C13 | C12 | H18 | 166.4° | 180.0° |
| C8 | N2 | C5 | H10 | 172.2° | 64.9° |
| C8 | N2 | C5 | H9 | 68.4° | 174.8° |
| N2 | C8 | C7 | H14 | 62.5° | 70.3° |
| N2 | C8 | C7 | H13 | 177.1° | 169.2° |
| N2 | C8 | H16 | H15 | 119.5° | 120.5° |
| C10 | S1 | C13 | H19 | 170.8° | 179.9° |
| S1 | C10 | C11 | H17 | 175.7° | 180.0° |
| H8 | N1 | C2 | H4 | 145.0° | 144.7° |
| H10 | C5 | C6 | H12 | 52.3° | 49.4° |
| H10 | C5 | C6 | H11 | 67.5° | 169.9° |
| H9 | C5 | C6 | H12 | 171.8° | 71.0° |
| H9 | C5 | C6 | H11 | 52.0° | 49.6° |
| H14 | C7 | C8 | H16 | 57.6° | 49.4° |
| H14 | C7 | C8 | H15 | 177.3° | 169.8° |
| H13 | C7 | C8 | H16 | 62.7° | 71.2° |
| H13 | C7 | C8 | H15 | 57.0° | 49.2° |
| H19 | C13 | C12 | H18 | 13.5° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 59.4° | 60.1° |
| H1 | C1 | C2 | H4 | 179.4° | 180.0° |
| H17 | C11 | C12 | H18 | 11.5° | 0.0° |
| H4 | C2 | C3 | H5 | 60.6° | 60.0° |
| H4 | C2 | C3 | H6 | 179.4° | 59.9° |
| H4 | C2 | C3 | H7 | 59.4° | 179.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
