NPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.45Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | N3 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | O3A | sing | 1.22Å | 1.26Å | |
| N3 | O3B | doub | 1.22Å | 1.25Å | |
| C4 | O4 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | O8 | doub | 1.21Å | 1.25Å | |
| C8 | N9 | sing | 1.35Å | 1.34Å | |
| N9 | C10 | sing | 1.47Å | 1.40Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.62Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | O15 | doub | 1.22Å | 1.15Å | |
| C15 | O16 | sing | 1.22Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 120.1° |
| C2 | C1 | C7 | 122.3° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | H2 | 119.0° | 119.9° |
| C6 | C1 | C7 | 118.6° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | H6 | 118.8° | 119.9° |
| C1 | C7 | C8 | 115.4° | 109.5° |
| C1 | C7 | H71 | 110.0° | 109.4° |
| C1 | C7 | H72 | 110.0° | 109.5° |
| C3 | C2 | H2 | 121.2° | 120.0° |
| C2 | C3 | N3 | 110.0° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| N3 | C3 | C4 | 128.8° | 120.0° |
| C3 | N3 | O3A | 112.2° | 120.0° |
| C3 | N3 | O3B | 114.7° | 120.0° |
| C3 | C4 | O4 | 130.0° | 120.1° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| O3A | N3 | O3B | 132.9° | 120.0° |
| O4 | C4 | C5 | 111.4° | 120.1° |
| C4 | O4 | HO4 | 130.0° | 106.8° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | H71 | 110.1° | 109.5° |
| C8 | C7 | H72 | 110.1° | 109.5° |
| C7 | C8 | O8 | 140.1° | 120.0° |
| C7 | C8 | N9 | 107.5° | 120.0° |
| H71 | C7 | H72 | 100.2° | 109.5° |
| O8 | C8 | N9 | 112.4° | 120.0° |
| C8 | N9 | C10 | 111.7° | 120.0° |
| C8 | N9 | HN9 | 122.4° | 120.0° |
| C10 | N9 | HN9 | 125.9° | 120.0° |
| N9 | C10 | C11 | 121.8° | 109.5° |
| N9 | C10 | H101 | 107.8° | 109.5° |
| N9 | C10 | H102 | 107.8° | 109.4° |
| C11 | C10 | H101 | 107.9° | 109.5° |
| C11 | C10 | H102 | 107.8° | 109.5° |
| C10 | C11 | C12 | 116.0° | 109.5° |
| C10 | C11 | H111 | 109.8° | 109.5° |
| C10 | C11 | H112 | 109.8° | 109.5° |
| H101 | C10 | H102 | 102.0° | 109.5° |
| C12 | C11 | H111 | 109.8° | 109.4° |
| C12 | C11 | H112 | 109.8° | 109.4° |
| C11 | C12 | C13 | 111.6° | 109.5° |
| C11 | C12 | H121 | 111.4° | 109.5° |
| C11 | C12 | H122 | 111.4° | 109.5° |
| H111 | C11 | H112 | 100.4° | 109.5° |
| C13 | C12 | H121 | 111.4° | 109.5° |
| C13 | C12 | H122 | 111.5° | 109.5° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C12 | C13 | H131 | 111.6° | 109.5° |
| C12 | C13 | H132 | 111.5° | 109.4° |
| H121 | C12 | H122 | 98.9° | 109.5° |
| C14 | C13 | H131 | 111.6° | 109.5° |
| C14 | C13 | H132 | 111.6° | 109.4° |
| C13 | C14 | C15 | 123.3° | 109.5° |
| C13 | C14 | H141 | 107.2° | 109.4° |
| C13 | C14 | H142 | 107.2° | 109.5° |
| H131 | C13 | H132 | 98.8° | 109.5° |
| C15 | C14 | H141 | 107.3° | 109.5° |
| C15 | C14 | H142 | 107.4° | 109.5° |
| C14 | C15 | O15 | 122.5° | 120.0° |
| C14 | C15 | O16 | 110.4° | 120.0° |
| H141 | C14 | H142 | 102.5° | 109.4° |
| O15 | C15 | O16 | 126.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.4° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | N3 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | C8 | 6.4° | 90.0° |
| C2 | C1 | C7 | H71 | 131.7° | 30.0° |
| C2 | C1 | C7 | H72 | 118.9° | 150.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C7 | C8 | 175.3° | 90.0° |
| C6 | C1 | C7 | H71 | 50.0° | 150.0° |
| C6 | C1 | C7 | H72 | 59.4° | 30.0° |
| C7 | C1 | C2 | C3 | 179.1° | 179.7° |
| C7 | C1 | C2 | H2 | 0.8° | 0.0° |
| C7 | C1 | C6 | C5 | 178.4° | 180.0° |
| C7 | C1 | C6 | H6 | 1.7° | 0.0° |
| C1 | C7 | C8 | H71 | 125.3° | 120.0° |
| C1 | C7 | C8 | H72 | 125.2° | 120.0° |
| C1 | C7 | H71 | H72 | 115.8° | 120.0° |
| C1 | C7 | C8 | O8 | 44.1° | 0.0° |
| C1 | C7 | C8 | N9 | 135.5° | 180.0° |
| C2 | C3 | N3 | C4 | 178.1° | 179.5° |
| C2 | C3 | N3 | O3A | 24.0° | 0.0° |
| C2 | C3 | N3 | O3B | 159.7° | 180.0° |
| C2 | C3 | C4 | O4 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 2.7° | 0.5° |
| H2 | C2 | C3 | N3 | 0.5° | 0.2° |
| H2 | C2 | C3 | C4 | 177.8° | 179.7° |
| C3 | N3 | O3A | O3B | 175.5° | 180.0° |
| N3 | C3 | C4 | O4 | 1.9° | 0.3° |
| N3 | C3 | C4 | C5 | 179.4° | 180.0° |
| C4 | C3 | N3 | O3A | 154.2° | 179.5° |
| C4 | C3 | N3 | O3B | 22.2° | 0.5° |
| C3 | C4 | O4 | C5 | 177.6° | 179.8° |
| C3 | C4 | O4 | HO4 | 179.9° | 90.3° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C3 | C4 | C5 | H5 | 178.2° | 179.8° |
| O4 | C4 | C5 | C6 | 179.7° | 180.0° |
| O4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C4 | O4 | HO4 | 2.5° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C8 | C7 | H71 | H72 | 115.9° | 120.0° |
| C7 | C8 | O8 | N9 | 179.6° | 180.0° |
| C7 | C8 | N9 | C10 | 4.0° | 180.0° |
| C7 | C8 | N9 | HN9 | 176.0° | 0.0° |
| H71 | C7 | C8 | O8 | 169.4° | 120.0° |
| H71 | C7 | C8 | N9 | 10.2° | 60.0° |
| H72 | C7 | C8 | O8 | 81.1° | 120.0° |
| H72 | C7 | C8 | N9 | 99.3° | 60.0° |
| O8 | C8 | N9 | C10 | 175.7° | 0.0° |
| O8 | C8 | N9 | HN9 | 4.3° | 180.0° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | C11 | 154.5° | 180.0° |
| C8 | N9 | C10 | H101 | 80.2° | 60.0° |
| C8 | N9 | C10 | H102 | 29.3° | 60.0° |
| N9 | C10 | C11 | H101 | 125.3° | 120.1° |
| N9 | C10 | C11 | H102 | 125.3° | 119.9° |
| N9 | C10 | H101 | H102 | 113.4° | 120.0° |
| N9 | C10 | C11 | C12 | 131.8° | 180.0° |
| N9 | C10 | C11 | H111 | 6.6° | 60.0° |
| N9 | C10 | C11 | H112 | 102.9° | 60.1° |
| HN9 | N9 | C10 | C11 | 25.5° | 0.0° |
| HN9 | N9 | C10 | H101 | 99.8° | 120.0° |
| HN9 | N9 | C10 | H102 | 150.7° | 120.0° |
| C11 | C10 | H101 | H102 | 113.4° | 120.0° |
| C10 | C11 | C12 | H111 | 125.2° | 120.1° |
| C10 | C11 | C12 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H112 | 115.7° | 120.0° |
| C10 | C11 | C12 | C13 | 133.7° | 180.0° |
| C10 | C11 | C12 | H121 | 8.4° | 60.0° |
| C10 | C11 | C12 | H122 | 101.0° | 60.0° |
| H101 | C10 | C11 | C12 | 102.9° | 59.9° |
| H101 | C10 | C11 | H111 | 131.9° | 179.9° |
| H101 | C10 | C11 | H112 | 22.3° | 60.0° |
| H102 | C10 | C11 | C12 | 6.6° | 60.1° |
| H102 | C10 | C11 | H111 | 118.7° | 59.9° |
| H102 | C10 | C11 | H112 | 131.8° | 180.0° |
| C12 | C11 | H111 | H112 | 115.7° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.3° | 120.0° |
| C11 | C12 | C13 | C14 | 147.2° | 180.0° |
| C11 | C12 | C13 | H131 | 21.9° | 59.9° |
| C11 | C12 | C13 | H132 | 87.5° | 60.0° |
| H111 | C11 | C12 | C13 | 101.1° | 60.0° |
| H111 | C11 | C12 | H121 | 133.7° | 180.0° |
| H111 | C11 | C12 | H122 | 24.2° | 60.0° |
| H112 | C11 | C12 | C13 | 8.5° | 60.0° |
| H112 | C11 | C12 | H121 | 116.8° | 60.0° |
| H112 | C11 | C12 | H122 | 133.8° | 180.0° |
| C13 | C12 | H121 | H122 | 117.4° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 117.4° | 120.0° |
| C12 | C13 | C14 | C15 | 159.6° | 180.0° |
| C12 | C13 | C14 | H141 | 75.2° | 60.0° |
| C12 | C13 | C14 | H142 | 34.3° | 60.0° |
| H121 | C12 | C13 | C14 | 87.5° | 60.0° |
| H121 | C12 | C13 | H131 | 147.2° | 180.0° |
| H121 | C12 | C13 | H132 | 37.8° | 60.0° |
| H122 | C12 | C13 | C14 | 22.0° | 60.0° |
| H122 | C12 | C13 | H131 | 103.3° | 60.1° |
| H122 | C12 | C13 | H132 | 147.3° | 180.0° |
| C14 | C13 | H131 | H132 | 117.5° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 112.7° | 120.0° |
| C13 | C14 | C15 | O15 | 107.8° | 0.0° |
| C13 | C14 | C15 | O16 | 67.1° | 180.0° |
| H131 | C13 | C14 | C15 | 34.3° | 60.0° |
| H131 | C13 | C14 | H141 | 159.6° | 180.0° |
| H131 | C13 | C14 | H142 | 91.0° | 60.0° |
| H132 | C13 | C14 | C15 | 75.2° | 60.0° |
| H132 | C13 | C14 | H141 | 50.1° | 60.0° |
| H132 | C13 | C14 | H142 | 159.5° | 180.0° |
| C15 | C14 | H141 | H142 | 112.9° | 120.0° |
| C14 | C15 | O15 | O16 | 174.0° | 180.0° |
| H141 | C14 | C15 | O15 | 127.0° | 120.0° |
| H141 | C14 | C15 | O16 | 58.1° | 60.0° |
| H142 | C14 | C15 | O15 | 17.5° | 120.0° |
| H142 | C14 | C15 | O16 | 167.6° | 60.0° |
