NZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N | C5 | sing | 1.35Å | 1.40Å | |
| N | C7 | sing | 1.39Å | 1.41Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| C | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.44Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.44Å | 1.45Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | O12 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.39Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O10 | P2 | sing | 1.61Å | 1.55Å | |
| O11 | P2 | sing | 1.61Å | 1.49Å | |
| O2 | P | sing | 1.61Å | 1.61Å | |
| O3 | P | sing | 1.61Å | 1.53Å | |
| O4 | P | doub | 1.48Å | 1.48Å | |
| O5 | P | sing | 1.61Å | 1.59Å | |
| O5 | P1 | sing | 1.61Å | 1.59Å | |
| O6 | P1 | sing | 1.61Å | 1.53Å | |
| O7 | P1 | doub | 1.48Å | 1.48Å | |
| O8 | P1 | sing | 1.61Å | 1.59Å | |
| O8 | P2 | sing | 1.61Å | 1.60Å | |
| O9 | P2 | doub | 1.48Å | 1.52Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O11 | H17 | sing | 0.97Å | 0.95Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O6 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C5 | 122.7° | 125.8° |
| C2 | N | C7 | 128.4° | 125.8° |
| N | C2 | C1 | 116.1° | 110.3° |
| N | C2 | O1 | 108.9° | 110.4° |
| N | C2 | H1 | 108.7° | 110.3° |
| C5 | N | C7 | 107.8° | 108.4° |
| N | C5 | N1 | 107.2° | 109.7° |
| N | C5 | O12 | 125.5° | 125.1° |
| N | C7 | C6 | 107.7° | 106.8° |
| N | C7 | C8 | 131.3° | 133.4° |
| O | C | C1 | 111.8° | 110.5° |
| O | C | C3 | 109.5° | 110.5° |
| O | C | H | 111.7° | 110.5° |
| C | O | H3 | 109.5° | 114.0° |
| C1 | C | C3 | 103.2° | 104.0° |
| C | C1 | C2 | 102.4° | 104.0° |
| C1 | C | H | 110.2° | 110.5° |
| C | C1 | H4 | 111.2° | 110.5° |
| C | C1 | H5 | 111.2° | 110.5° |
| C | C3 | C4 | 114.4° | 110.4° |
| C | C3 | O1 | 106.5° | 104.8° |
| C3 | C | H | 110.1° | 110.6° |
| C | C3 | H2 | 108.2° | 110.4° |
| C1 | C2 | O1 | 105.5° | 104.8° |
| C2 | C1 | H4 | 111.2° | 110.5° |
| C2 | C1 | H5 | 111.2° | 110.6° |
| C1 | C2 | H1 | 108.1° | 110.3° |
| C11 | C10 | C9 | 120.8° | 120.3° |
| C10 | C11 | C6 | 118.4° | 119.8° |
| C11 | C10 | H15 | 119.6° | 119.9° |
| C10 | C11 | H16 | 120.8° | 120.1° |
| C10 | C9 | C8 | 120.8° | 120.3° |
| C9 | C10 | H15 | 119.6° | 119.8° |
| C10 | C9 | H14 | 119.6° | 119.9° |
| C11 | C6 | C7 | 120.7° | 119.9° |
| C11 | C6 | N1 | 132.1° | 133.3° |
| C6 | C11 | H16 | 120.8° | 120.1° |
| C2 | O1 | C3 | 109.8° | 105.3° |
| O1 | C2 | H1 | 109.4° | 110.5° |
| C4 | C3 | O1 | 109.6° | 110.4° |
| C3 | C4 | O2 | 109.5° | 109.5° |
| C4 | C3 | H2 | 108.6° | 110.3° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| O1 | C3 | H2 | 109.4° | 110.4° |
| C4 | O2 | P | 125.4° | 123.0° |
| O2 | C4 | H7 | 109.5° | 109.5° |
| O2 | C4 | H6 | 109.5° | 109.4° |
| N1 | C5 | O12 | 127.2° | 125.2° |
| C5 | N1 | C6 | 110.0° | 108.3° |
| C5 | N1 | H12 | 125.0° | 125.8° |
| C7 | C6 | N1 | 107.2° | 106.8° |
| C6 | C7 | C8 | 121.0° | 119.9° |
| C6 | N1 | H12 | 125.0° | 125.8° |
| C7 | C8 | C9 | 118.4° | 119.8° |
| C7 | C8 | H13 | 120.8° | 120.1° |
| C9 | C8 | H13 | 120.8° | 120.1° |
| C8 | C9 | H14 | 119.6° | 119.9° |
| O10 | P2 | O11 | 112.5° | 109.5° |
| O10 | P2 | O8 | 107.6° | 109.4° |
| O10 | P2 | O9 | 107.4° | 109.5° |
| P2 | O10 | H11 | 109.5° | 114.0° |
| O11 | P2 | O8 | 110.2° | 109.5° |
| O11 | P2 | O9 | 112.8° | 109.5° |
| P2 | O11 | H17 | 109.5° | 114.0° |
| O2 | P | O3 | 107.1° | 109.5° |
| O2 | P | O4 | 111.0° | 109.5° |
| O2 | P | O5 | 106.7° | 109.5° |
| O3 | P | O4 | 112.7° | 109.4° |
| O3 | P | O5 | 107.0° | 109.5° |
| P | O3 | H8 | 109.5° | 114.0° |
| O4 | P | O5 | 112.1° | 109.5° |
| P | O5 | P1 | 135.0° | 134.0° |
| O5 | P1 | O6 | 107.6° | 109.5° |
| O5 | P1 | O7 | 111.7° | 109.5° |
| O5 | P1 | O8 | 102.4° | 109.4° |
| O6 | P1 | O7 | 113.2° | 109.5° |
| O6 | P1 | O8 | 106.8° | 109.5° |
| P1 | O6 | H9 | 109.5° | 114.0° |
| O7 | P1 | O8 | 114.4° | 109.5° |
| P1 | O8 | P2 | 136.0° | 134.0° |
| O8 | P2 | O9 | 106.0° | 109.5° |
| H4 | C1 | H5 | 109.5° | 110.6° |
| H7 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | C5 | C7 | 168.5° | 179.7° |
| N | C2 | C1 | C | 156.3° | 142.8° |
| N | C2 | C1 | O1 | 120.7° | 118.8° |
| N | C2 | C1 | H1 | 122.4° | 122.2° |
| N | C2 | O1 | H1 | 118.7° | 122.3° |
| N | C2 | O1 | C3 | 151.2° | 159.3° |
| C2 | N | C5 | N1 | 169.0° | 179.9° |
| C2 | N | C5 | O12 | 10.0° | 0.1° |
| C2 | N | C7 | C6 | 167.5° | 180.0° |
| C2 | N | C7 | C8 | 11.2° | 0.0° |
| N | C2 | C1 | H4 | 37.5° | 24.2° |
| N | C2 | C1 | H5 | 84.8° | 98.6° |
| C5 | N | C2 | C1 | 81.0° | 65.0° |
| C5 | N | C2 | O1 | 160.2° | 50.4° |
| N | C5 | N1 | O12 | 179.0° | 180.0° |
| C5 | N | C7 | C6 | 0.0° | 0.2° |
| N | C5 | N1 | C6 | 0.9° | 0.1° |
| C5 | N | C7 | C8 | 178.8° | 179.8° |
| C5 | N | C2 | H1 | 41.1° | 172.8° |
| N | C5 | N1 | H12 | 179.1° | 180.0° |
| C7 | N | C2 | C1 | 113.1° | 114.7° |
| N | C7 | C6 | C11 | 178.5° | 180.0° |
| C7 | N | C2 | O1 | 5.7° | 129.9° |
| C7 | N | C5 | N1 | 0.5° | 0.2° |
| C7 | N | C5 | O12 | 178.5° | 179.8° |
| N | C7 | C6 | C8 | 178.9° | 180.0° |
| N | C7 | C6 | N1 | 0.6° | 0.2° |
| N | C7 | C8 | C9 | 178.2° | 180.0° |
| C7 | N | C2 | H1 | 124.9° | 7.5° |
| N | C7 | C8 | H13 | 1.8° | 0.0° |
| O | C | C1 | C3 | 117.6° | 118.6° |
| O | C | C1 | H | 124.8° | 122.6° |
| O | C | C3 | H | 123.2° | 122.7° |
| O | C | C1 | C2 | 86.3° | 118.6° |
| O | C | C3 | C4 | 136.5° | 98.6° |
| O | C | C3 | O1 | 102.2° | 142.6° |
| O | C | C1 | H4 | 154.8° | 122.7° |
| O | C | C1 | H5 | 32.5° | 0.0° |
| O | C | C3 | H2 | 15.3° | 23.7° |
| C1 | C | C3 | H | 117.6° | 118.7° |
| C | C1 | C2 | H4 | 118.9° | 118.6° |
| C | C1 | C2 | H5 | 118.8° | 118.6° |
| C | C1 | C2 | O1 | 35.6° | 24.0° |
| C1 | C | C3 | C4 | 104.3° | 142.8° |
| C1 | C | C3 | O1 | 17.0° | 24.0° |
| C1 | C | O | H3 | 180.0° | 61.4° |
| C | C1 | H4 | H5 | 123.3° | 122.6° |
| C | C1 | C2 | H1 | 81.3° | 95.0° |
| C1 | C | C3 | H2 | 134.5° | 94.9° |
| C3 | C | C1 | C2 | 31.3° | 0.0° |
| C | C3 | O1 | C2 | 5.4° | 40.5° |
| C | C3 | C4 | O1 | 119.6° | 115.4° |
| C | C3 | C4 | H2 | 121.0° | 122.3° |
| C | C3 | O1 | H2 | 116.8° | 118.9° |
| C | C3 | C4 | O2 | 173.1° | 175.0° |
| C3 | C | O | H3 | 66.3° | 176.0° |
| C3 | C | C1 | H4 | 87.6° | 118.7° |
| C3 | C | C1 | H5 | 150.1° | 118.7° |
| C | C3 | C4 | H7 | 66.8° | 55.0° |
| C | C3 | C4 | H6 | 53.1° | 65.0° |
| C1 | C2 | O1 | H1 | 116.0° | 118.9° |
| C1 | C2 | O1 | C3 | 26.0° | 40.5° |
| C2 | C1 | C | H | 148.8° | 118.8° |
| C2 | C1 | H4 | H5 | 123.3° | 122.8° |
| C11 | C10 | C9 | H15 | 180.0° | 179.9° |
| C10 | C11 | C6 | H16 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.2° | 0.1° |
| C10 | C11 | C6 | N1 | 178.9° | 179.8° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H14 | 179.9° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | H16 | 179.9° | 179.9° |
| C10 | C9 | C8 | H13 | 179.8° | 180.0° |
| C11 | C6 | N1 | C5 | 178.0° | 179.9° |
| C11 | C6 | C7 | N1 | 179.0° | 179.9° |
| C11 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C11 | C10 | H15 | 180.0° | 180.0° |
| C11 | C6 | N1 | H12 | 2.0° | 0.1° |
| C2 | O1 | C3 | C4 | 129.7° | 159.3° |
| O1 | C2 | C1 | H4 | 83.2° | 94.6° |
| O1 | C2 | C1 | H5 | 154.5° | 142.6° |
| C2 | O1 | C3 | H2 | 111.4° | 78.4° |
| C4 | C3 | O1 | H2 | 118.9° | 122.3° |
| C3 | C4 | O2 | H7 | 120.0° | 120.0° |
| C3 | C4 | O2 | H6 | 120.0° | 120.0° |
| C3 | C4 | O2 | P | 151.1° | 180.0° |
| C4 | C3 | C | H | 13.3° | 24.1° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| O1 | C3 | C4 | O2 | 53.6° | 69.6° |
| O1 | C3 | C | H | 134.6° | 94.7° |
| C3 | O1 | C2 | H1 | 90.1° | 78.4° |
| O1 | C3 | C4 | H7 | 173.6° | 170.4° |
| O1 | C3 | C4 | H6 | 66.4° | 50.4° |
| C4 | O2 | P | O3 | 126.3° | 65.0° |
| C4 | O2 | P | O4 | 110.4° | 55.0° |
| C4 | O2 | P | O5 | 12.1° | 175.0° |
| O2 | C4 | C3 | H2 | 65.8° | 52.7° |
| O2 | C4 | H7 | H6 | 120.0° | 120.0° |
| C5 | N1 | C6 | C7 | 0.9° | 0.0° |
| C5 | N1 | C6 | H12 | 180.0° | 179.9° |
| O12 | C5 | N1 | C6 | 178.1° | 179.9° |
| O12 | C5 | N1 | H12 | 1.9° | 0.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C11 | H16 | 179.8° | 179.9° |
| C6 | C7 | C8 | H13 | 179.5° | 179.9° |
| C7 | C6 | N1 | H12 | 179.1° | 179.9° |
| N1 | C6 | C7 | C8 | 179.5° | 179.8° |
| N1 | C6 | C11 | H16 | 1.1° | 0.3° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | H14 | 179.8° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| O10 | P2 | O11 | O8 | 120.1° | 120.0° |
| O10 | P2 | O11 | O9 | 121.7° | 120.0° |
| O10 | P2 | O8 | P1 | 75.2° | 165.0° |
| O10 | P2 | O8 | O9 | 114.7° | 120.0° |
| O10 | P2 | O11 | H17 | 121.7° | 60.0° |
| O11 | P2 | O8 | P1 | 161.8° | 75.0° |
| O11 | P2 | O8 | O9 | 122.3° | 120.0° |
| O11 | P2 | O10 | H11 | 124.7° | 60.0° |
| O2 | P | O3 | O4 | 122.3° | 120.0° |
| O2 | P | O3 | O5 | 114.1° | 120.0° |
| O2 | P | O4 | O5 | 119.2° | 120.0° |
| O2 | P | O5 | P1 | 69.1° | 160.0° |
| P | O2 | C4 | H7 | 88.9° | 60.0° |
| P | O2 | C4 | H6 | 31.1° | 60.0° |
| O2 | P | O3 | H8 | 122.4° | 60.0° |
| O3 | P | O4 | O5 | 120.7° | 120.0° |
| O3 | P | O5 | P1 | 176.6° | 80.0° |
| O4 | P | O5 | P1 | 52.7° | 39.9° |
| O4 | P | O3 | H8 | 0.0° | 180.0° |
| P | O5 | P1 | O6 | 145.1° | 80.0° |
| P | O5 | P1 | O7 | 20.3° | 40.0° |
| P | O5 | P1 | O8 | 102.5° | 160.0° |
| O5 | P | O3 | H8 | 123.6° | 60.0° |
| O5 | P1 | O6 | O7 | 123.9° | 120.0° |
| O5 | P1 | O6 | O8 | 109.4° | 120.0° |
| O5 | P1 | O7 | O8 | 115.8° | 120.0° |
| O5 | P1 | O8 | P2 | 51.4° | 165.0° |
| O5 | P1 | O6 | H9 | 123.9° | 60.0° |
| O6 | P1 | O7 | O8 | 122.6° | 120.0° |
| O6 | P1 | O8 | P2 | 164.4° | 75.0° |
| O7 | P1 | O8 | P2 | 69.6° | 45.0° |
| O7 | P1 | O6 | H9 | 0.0° | 180.0° |
| P1 | O8 | P2 | O9 | 39.5° | 45.0° |
| O8 | P1 | O6 | H9 | 126.8° | 60.0° |
| O8 | P2 | O10 | H11 | 113.7° | 180.0° |
| O8 | P2 | O11 | H17 | 118.2° | 60.0° |
| O9 | P2 | O10 | H11 | 0.0° | 60.0° |
| O9 | P2 | O11 | H17 | 0.0° | 180.0° |
| H | C | O | H3 | 56.0° | 61.2° |
| H | C | C1 | H4 | 30.0° | 0.1° |
| H | C | C1 | H5 | 92.3° | 122.5° |
| H | C | C3 | H2 | 107.9° | 146.4° |
| H4 | C1 | C2 | H1 | 159.8° | 146.4° |
| H5 | C1 | C2 | H1 | 37.5° | 23.6° |
| H15 | C10 | C11 | H16 | 0.1° | 0.0° |
| H15 | C10 | C9 | H14 | 0.0° | 0.1° |
| H2 | C3 | C4 | H7 | 54.2° | 67.3° |
| H2 | C3 | C4 | H6 | 174.2° | 172.7° |
| H13 | C8 | C9 | H14 | 0.2° | 0.0° |
