NCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CO | N1 | sing | 1.96Å | 1.97Å | |
| CO | N2 | sing | 1.96Å | 2.00Å | |
| CO | N3 | sing | 1.96Å | 1.99Å | |
| CO | N4 | sing | 1.96Å | 2.00Å | |
| CO | N5 | sing | 1.96Å | 2.00Å | |
| CO | N6 | sing | 1.96Å | 1.97Å | |
| N1 | HN11 | sing | 0.90Å | 1.00Å | |
| N1 | HN12 | sing | 0.90Å | 1.00Å | |
| N1 | HN13 | sing | 0.90Å | 1.00Å | |
| N2 | HN21 | sing | 0.90Å | 1.00Å | |
| N2 | HN22 | sing | 0.90Å | 1.00Å | |
| N2 | HN23 | sing | 0.90Å | 1.00Å | |
| N3 | HN31 | sing | 0.90Å | 1.00Å | |
| N3 | HN32 | sing | 0.90Å | 1.00Å | |
| N3 | HN33 | sing | 0.90Å | 1.00Å | |
| N4 | HN41 | sing | 0.90Å | 1.00Å | |
| N4 | HN42 | sing | 0.90Å | 1.00Å | |
| N4 | HN43 | sing | 0.90Å | 1.00Å | |
| N5 | HN51 | sing | 0.90Å | 1.00Å | |
| N5 | HN52 | sing | 0.90Å | 1.00Å | |
| N5 | HN53 | sing | 0.90Å | 1.00Å | |
| N6 | HN61 | sing | 0.90Å | 1.00Å | |
| N6 | HN62 | sing | 0.90Å | 1.00Å | |
| N6 | HN63 | sing | 0.90Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | CO | N2 | 178.6° | 175.8° |
| N1 | CO | N3 | 89.9° | 93.8° |
| N1 | CO | N4 | 90.0° | 86.9° |
| N1 | CO | N5 | 91.0° | 90.8° |
| N1 | CO | N6 | 91.1° | 89.0° |
| CO | N1 | HN11 | 109.5° | 111.2° |
| CO | N1 | HN12 | 109.5° | 110.5° |
| CO | N1 | HN13 | 109.5° | 112.1° |
| N2 | CO | N3 | 88.8° | 88.6° |
| N2 | CO | N4 | 89.3° | 89.7° |
| N2 | CO | N5 | 90.2° | 86.9° |
| N2 | CO | N6 | 89.7° | 94.5° |
| CO | N2 | HN21 | 109.5° | 112.8° |
| CO | N2 | HN22 | 109.5° | 110.7° |
| CO | N2 | HN23 | 109.5° | 110.2° |
| N3 | CO | N4 | 87.8° | 90.4° |
| N3 | CO | N5 | 177.3° | 174.6° |
| N3 | CO | N6 | 92.5° | 87.5° |
| CO | N3 | HN31 | 109.5° | 109.7° |
| CO | N3 | HN32 | 109.5° | 112.7° |
| CO | N3 | HN33 | 109.5° | 111.1° |
| N4 | CO | N5 | 89.7° | 92.5° |
| N4 | CO | N6 | 178.9° | 175.3° |
| CO | N4 | HN41 | 109.5° | 111.5° |
| CO | N4 | HN42 | 109.5° | 110.5° |
| CO | N4 | HN43 | 109.5° | 111.6° |
| N5 | CO | N6 | 90.0° | 89.8° |
| CO | N5 | HN51 | 109.5° | 110.3° |
| CO | N5 | HN52 | 109.5° | 111.6° |
| CO | N5 | HN53 | 109.5° | 111.7° |
| CO | N6 | HN61 | 109.5° | 113.0° |
| CO | N6 | HN62 | 109.5° | 110.8° |
| CO | N6 | HN63 | 109.5° | 109.8° |
| HN11 | N1 | HN12 | 109.5° | 107.7° |
| HN11 | N1 | HN13 | 109.4° | 107.8° |
| HN12 | N1 | HN13 | 109.5° | 107.3° |
| HN21 | N2 | HN22 | 109.5° | 107.8° |
| HN21 | N2 | HN23 | 109.5° | 107.4° |
| HN22 | N2 | HN23 | 109.5° | 107.8° |
| HN31 | N3 | HN32 | 109.4° | 107.6° |
| HN31 | N3 | HN33 | 109.5° | 107.7° |
| HN32 | N3 | HN33 | 109.5° | 108.0° |
| HN41 | N4 | HN42 | 109.5° | 107.7° |
| HN41 | N4 | HN43 | 109.5° | 108.0° |
| HN42 | N4 | HN43 | 109.5° | 107.5° |
| HN51 | N5 | HN52 | 109.4° | 107.4° |
| HN51 | N5 | HN53 | 109.5° | 107.7° |
| HN52 | N5 | HN53 | 109.5° | 107.9° |
| HN61 | N6 | HN62 | 109.4° | 107.8° |
| HN61 | N6 | HN63 | 109.5° | 107.5° |
| HN62 | N6 | HN63 | 109.5° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | CO | N2 | N3 | 28.5° | 124.9° |
| N1 | CO | N2 | N4 | 59.3° | 34.5° |
| N1 | CO | N2 | N5 | 149.0° | 58.1° |
| N1 | CO | N2 | N6 | 121.0° | 147.6° |
| N1 | CO | N3 | N4 | 90.0° | 86.9° |
| N1 | CO | N3 | N5 | 110.4° | 149.4° |
| N1 | CO | N3 | N6 | 91.1° | 88.9° |
| N1 | CO | N4 | N5 | 91.0° | 90.7° |
| N1 | CO | N4 | N6 | 165.8° | 29.4° |
| N1 | CO | N5 | N6 | 91.1° | 89.0° |
| CO | N1 | HN11 | HN12 | 120.0° | 121.2° |
| CO | N1 | HN11 | HN13 | 120.0° | 123.3° |
| CO | N1 | HN12 | HN13 | 120.0° | 122.5° |
| N1 | CO | N2 | HN21 | 180.0° | 135.2° |
| N1 | CO | N2 | HN22 | 60.0° | 104.0° |
| N1 | CO | N2 | HN23 | 60.0° | 15.2° |
| N1 | CO | N3 | HN31 | 180.0° | 134.8° |
| N1 | CO | N3 | HN32 | 60.0° | 15.0° |
| N1 | CO | N3 | HN33 | 60.0° | 106.3° |
| N1 | CO | N4 | HN41 | 180.0° | 173.1° |
| N1 | CO | N4 | HN42 | 60.0° | 53.4° |
| N1 | CO | N4 | HN43 | 60.0° | 66.1° |
| N1 | CO | N5 | HN51 | 180.0° | 130.2° |
| N1 | CO | N5 | HN52 | 60.0° | 110.5° |
| N1 | CO | N5 | HN53 | 60.0° | 10.4° |
| N1 | CO | N6 | HN61 | 180.0° | 170.7° |
| N1 | CO | N6 | HN62 | 60.0° | 68.2° |
| N1 | CO | N6 | HN63 | 60.0° | 50.6° |
| N2 | CO | N3 | N4 | 89.3° | 89.7° |
| N2 | CO | N3 | N5 | 69.0° | 34.1° |
| N2 | CO | N3 | N6 | 89.6° | 94.6° |
| N2 | CO | N4 | N5 | 90.2° | 86.9° |
| N2 | CO | N4 | N6 | 15.4° | 153.0° |
| N2 | CO | N5 | N6 | 89.7° | 94.5° |
| N2 | CO | N1 | HN11 | 180.0° | 134.4° |
| N2 | CO | N1 | HN12 | 60.0° | 14.8° |
| N2 | CO | N1 | HN13 | 60.0° | 104.8° |
| CO | N2 | HN21 | HN22 | 120.0° | 122.5° |
| CO | N2 | HN21 | HN23 | 120.0° | 121.6° |
| CO | N2 | HN22 | HN23 | 120.0° | 120.6° |
| N2 | CO | N3 | HN31 | 0.6° | 48.7° |
| N2 | CO | N3 | HN32 | 119.3° | 168.5° |
| N2 | CO | N3 | HN33 | 120.6° | 70.2° |
| N2 | CO | N4 | HN41 | 1.2° | 9.3° |
| N2 | CO | N4 | HN42 | 121.2° | 129.0° |
| N2 | CO | N4 | HN43 | 118.8° | 111.5° |
| N2 | CO | N5 | HN51 | 0.7° | 53.4° |
| N2 | CO | N5 | HN52 | 120.7° | 65.9° |
| N2 | CO | N5 | HN53 | 119.3° | 173.1° |
| N2 | CO | N6 | HN61 | 1.2° | 11.6° |
| N2 | CO | N6 | HN62 | 118.8° | 109.5° |
| N2 | CO | N6 | HN63 | 121.2° | 131.6° |
| N3 | CO | N4 | N5 | 179.0° | 175.5° |
| N3 | CO | N4 | N6 | 104.3° | 64.4° |
| N3 | CO | N5 | N6 | 158.6° | 60.4° |
| N3 | CO | N1 | HN11 | 151.5° | 100.9° |
| N3 | CO | N1 | HN12 | 31.5° | 139.6° |
| N3 | CO | N1 | HN13 | 88.5° | 20.0° |
| N3 | CO | N2 | HN21 | 151.6° | 99.9° |
| N3 | CO | N2 | HN22 | 88.5° | 21.0° |
| N3 | CO | N2 | HN23 | 31.5° | 140.1° |
| CO | N3 | HN31 | HN32 | 120.0° | 122.9° |
| CO | N3 | HN31 | HN33 | 120.0° | 121.0° |
| CO | N3 | HN32 | HN33 | 120.0° | 123.0° |
| N3 | CO | N4 | HN41 | 90.1° | 79.3° |
| N3 | CO | N4 | HN42 | 149.9° | 40.4° |
| N3 | CO | N4 | HN43 | 29.9° | 159.9° |
| N3 | CO | N5 | HN51 | 69.7° | 19.3° |
| N3 | CO | N5 | HN52 | 170.4° | 100.0° |
| N3 | CO | N5 | HN53 | 50.4° | 139.0° |
| N3 | CO | N6 | HN61 | 90.0° | 76.9° |
| N3 | CO | N6 | HN62 | 30.0° | 162.0° |
| N3 | CO | N6 | HN63 | 150.0° | 43.2° |
| N4 | CO | N5 | N6 | 178.9° | 175.9° |
| N4 | CO | N1 | HN11 | 120.7° | 168.9° |
| N4 | CO | N1 | HN12 | 119.3° | 49.4° |
| N4 | CO | N1 | HN13 | 0.7° | 70.3° |
| N4 | CO | N2 | HN21 | 120.7° | 169.7° |
| N4 | CO | N2 | HN22 | 0.7° | 69.5° |
| N4 | CO | N2 | HN23 | 119.3° | 49.7° |
| N4 | CO | N3 | HN31 | 89.9° | 138.3° |
| N4 | CO | N3 | HN32 | 30.0° | 101.9° |
| N4 | CO | N3 | HN33 | 150.1° | 19.4° |
| CO | N4 | HN41 | HN42 | 120.0° | 121.3° |
| CO | N4 | HN41 | HN43 | 120.0° | 122.9° |
| CO | N4 | HN42 | HN43 | 120.0° | 121.9° |
| N4 | CO | N5 | HN51 | 90.0° | 142.9° |
| N4 | CO | N5 | HN52 | 150.1° | 23.6° |
| N4 | CO | N5 | HN53 | 30.1° | 97.3° |
| N4 | CO | N6 | HN61 | 14.3° | 141.4° |
| N4 | CO | N6 | HN62 | 134.2° | 97.5° |
| N4 | CO | N6 | HN63 | 105.7° | 21.3° |
| N5 | CO | N1 | HN11 | 31.0° | 76.4° |
| N5 | CO | N1 | HN12 | 151.0° | 43.1° |
| N5 | CO | N1 | HN13 | 88.9° | 162.8° |
| N5 | CO | N2 | HN21 | 31.0° | 77.1° |
| N5 | CO | N2 | HN22 | 89.0° | 162.0° |
| N5 | CO | N2 | HN23 | 151.0° | 42.9° |
| N5 | CO | N3 | HN31 | 69.6° | 14.6° |
| N5 | CO | N3 | HN32 | 50.4° | 134.4° |
| N5 | CO | N3 | HN33 | 170.4° | 104.3° |
| N5 | CO | N4 | HN41 | 89.0° | 96.2° |
| N5 | CO | N4 | HN42 | 31.0° | 144.1° |
| N5 | CO | N4 | HN43 | 151.0° | 24.6° |
| CO | N5 | HN51 | HN52 | 120.0° | 121.8° |
| CO | N5 | HN51 | HN53 | 120.0° | 122.2° |
| CO | N5 | HN52 | HN53 | 120.0° | 123.2° |
| N5 | CO | N6 | HN61 | 89.0° | 98.5° |
| N5 | CO | N6 | HN62 | 151.0° | 22.6° |
| N5 | CO | N6 | HN63 | 31.0° | 141.5° |
| N6 | CO | N1 | HN11 | 59.0° | 13.4° |
| N6 | CO | N1 | HN12 | 61.0° | 132.9° |
| N6 | CO | N1 | HN13 | 179.0° | 107.4° |
| N6 | CO | N2 | HN21 | 59.0° | 12.5° |
| N6 | CO | N2 | HN22 | 179.0° | 108.4° |
| N6 | CO | N2 | HN23 | 61.0° | 132.5° |
| N6 | CO | N3 | HN31 | 89.0° | 45.9° |
| N6 | CO | N3 | HN32 | 151.1° | 73.9° |
| N6 | CO | N3 | HN33 | 31.1° | 164.8° |
| N6 | CO | N4 | HN41 | 14.3° | 143.7° |
| N6 | CO | N4 | HN42 | 105.8° | 24.0° |
| N6 | CO | N4 | HN43 | 134.3° | 95.5° |
| N6 | CO | N5 | HN51 | 88.9° | 41.1° |
| N6 | CO | N5 | HN52 | 31.0° | 160.4° |
| N6 | CO | N5 | HN53 | 151.0° | 78.6° |
| CO | N6 | HN61 | HN62 | 120.0° | 122.8° |
| CO | N6 | HN61 | HN63 | 120.0° | 121.4° |
| CO | N6 | HN62 | HN63 | 120.0° | 120.1° |
| HN11 | N1 | HN12 | HN13 | 120.0° | 115.8° |
| HN21 | N2 | HN22 | HN23 | 120.0° | 115.7° |
| HN31 | N3 | HN32 | HN33 | 120.0° | 115.9° |
| HN41 | N4 | HN42 | HN43 | 120.0° | 116.1° |
| HN51 | N5 | HN52 | HN53 | 120.0° | 115.8° |
| HN61 | N6 | HN62 | HN63 | 120.0° | 115.8° |
