JNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.48Å | 1.42Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C1 | C20 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.55Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å | |
| C7 | C11 | sing | 1.51Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C17 | sing | 1.48Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | N3 | sing | 1.47Å | 1.29Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| N3 | HN31 | sing | 1.01Å | 1.02Å | |
| N3 | HN32 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 112.4° | 108.6° |
| C1 | N1 | C5 | 121.4° | 125.8° |
| N1 | C1 | C2 | 100.7° | 107.4° |
| N1 | C1 | C20 | 123.3° | 109.9° |
| N1 | C1 | H1 | 106.4° | 109.8° |
| C4 | N1 | C5 | 123.4° | 125.6° |
| N1 | C4 | C3 | 102.2° | 104.8° |
| N1 | C4 | H41 | 115.0° | 110.5° |
| N1 | C4 | H42 | 115.0° | 110.3° |
| N1 | C5 | C6 | 111.8° | 120.0° |
| N1 | C5 | O1 | 123.6° | 120.0° |
| C2 | C1 | C20 | 109.1° | 109.9° |
| C2 | C1 | H1 | 121.4° | 109.9° |
| C1 | C2 | C3 | 101.3° | 103.0° |
| C1 | C2 | H21 | 115.3° | 110.7° |
| C1 | C2 | H22 | 115.4° | 110.7° |
| C20 | C1 | H1 | 97.6° | 109.9° |
| C1 | C20 | N3 | 131.3° | 109.5° |
| C1 | C20 | H201 | 104.6° | 109.5° |
| C1 | C20 | H202 | 104.6° | 109.5° |
| C3 | C2 | H21 | 115.3° | 110.8° |
| C3 | C2 | H22 | 115.3° | 110.7° |
| C2 | C3 | C4 | 99.5° | 101.6° |
| C2 | C3 | H31 | 116.1° | 111.0° |
| C2 | C3 | H32 | 116.1° | 111.0° |
| H21 | C2 | H22 | 95.2° | 110.8° |
| C4 | C3 | H31 | 116.0° | 111.0° |
| C4 | C3 | H32 | 116.0° | 111.0° |
| C3 | C4 | H41 | 115.0° | 110.4° |
| C3 | C4 | H42 | 115.0° | 110.4° |
| H31 | C3 | H32 | 94.4° | 110.9° |
| H41 | C4 | H42 | 95.4° | 110.4° |
| C6 | C5 | O1 | 124.6° | 120.0° |
| C5 | C6 | N2 | 110.3° | 109.5° |
| C5 | C6 | C7 | 103.1° | 109.5° |
| C5 | C6 | H6 | 114.1° | 109.5° |
| N2 | C6 | C7 | 112.2° | 109.5° |
| N2 | C6 | H6 | 105.2° | 109.4° |
| C6 | N2 | HN21 | 110.3° | 106.7° |
| C6 | N2 | HN22 | 111.9° | 106.7° |
| C7 | C6 | H6 | 112.2° | 109.5° |
| C6 | C7 | C11 | 116.7° | 109.5° |
| C6 | C7 | H71 | 109.6° | 109.5° |
| C6 | C7 | H72 | 109.6° | 109.5° |
| HN21 | N2 | HN22 | 111.9° | 106.7° |
| C11 | C7 | H71 | 109.6° | 109.5° |
| C11 | C7 | H72 | 109.6° | 109.5° |
| C7 | C11 | C10 | 120.7° | 119.9° |
| C7 | C11 | C12 | 117.7° | 119.9° |
| H71 | C7 | H72 | 100.6° | 109.5° |
| C9 | C8 | C13 | 117.7° | 119.7° |
| C9 | C8 | C17 | 121.9° | 120.1° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C13 | C8 | C17 | 120.4° | 120.1° |
| C8 | C13 | C12 | 123.0° | 119.9° |
| C8 | C13 | H13 | 119.1° | 120.1° |
| C8 | C17 | C16 | 121.8° | 120.1° |
| C8 | C17 | C18 | 121.3° | 120.1° |
| C10 | C9 | H9 | 119.6° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.1° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C11 | C10 | H10 | 120.8° | 119.9° |
| C10 | C11 | C12 | 121.5° | 120.2° |
| C11 | C12 | C13 | 117.7° | 120.2° |
| C11 | C12 | H12 | 121.1° | 119.9° |
| C13 | C12 | H12 | 121.2° | 119.9° |
| C12 | C13 | H13 | 117.8° | 120.1° |
| C15 | C14 | C19 | 120.9° | 120.2° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C19 | C14 | H14 | 119.4° | 119.9° |
| C14 | C19 | C18 | 119.1° | 120.1° |
| C14 | C19 | H19 | 120.3° | 119.9° |
| C16 | C15 | H15 | 120.6° | 119.9° |
| C15 | C16 | C17 | 121.4° | 119.9° |
| C15 | C16 | H16 | 119.0° | 120.0° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C16 | C17 | C18 | 116.9° | 119.8° |
| C17 | C18 | C19 | 122.2° | 119.9° |
| C17 | C18 | H18 | 119.7° | 120.1° |
| C19 | C18 | H18 | 118.1° | 120.0° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| N3 | C20 | H201 | 104.6° | 109.5° |
| N3 | C20 | H202 | 104.7° | 109.4° |
| C20 | N3 | HN31 | 131.3° | 106.7° |
| C20 | N3 | HN32 | 104.6° | 106.7° |
| H201 | C20 | H202 | 104.4° | 109.5° |
| HN31 | N3 | HN32 | 104.6° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | C5 | 161.5° | 179.9° |
| N1 | C1 | C2 | C20 | 131.1° | 119.5° |
| N1 | C1 | C2 | H1 | 116.9° | 119.4° |
| N1 | C1 | C20 | H1 | 115.4° | 121.0° |
| N1 | C1 | C2 | C3 | 37.5° | 22.1° |
| N1 | C1 | C2 | H21 | 87.7° | 96.3° |
| N1 | C1 | C2 | H22 | 162.8° | 140.4° |
| C1 | N1 | C4 | C3 | 17.7° | 24.3° |
| C1 | N1 | C4 | H41 | 143.0° | 94.6° |
| C1 | N1 | C4 | H42 | 107.7° | 143.1° |
| C1 | N1 | C5 | C6 | 172.7° | 179.8° |
| C1 | N1 | C5 | O1 | 6.6° | 0.1° |
| N1 | C1 | C20 | N3 | 13.8° | 55.3° |
| N1 | C1 | C20 | H201 | 139.0° | 64.7° |
| N1 | C1 | C20 | H202 | 111.5° | 175.3° |
| C4 | N1 | C1 | C2 | 12.6° | 1.2° |
| C4 | N1 | C1 | C20 | 134.2° | 118.3° |
| C4 | N1 | C1 | H1 | 114.8° | 120.7° |
| N1 | C4 | C3 | C2 | 40.2° | 37.1° |
| N1 | C4 | C3 | H41 | 125.3° | 119.0° |
| N1 | C4 | C3 | H42 | 125.3° | 118.8° |
| N1 | C4 | C3 | H31 | 165.5° | 155.2° |
| N1 | C4 | C3 | H32 | 85.1° | 81.0° |
| N1 | C4 | H41 | H42 | 120.8° | 122.3° |
| C4 | N1 | C5 | C6 | 27.4° | 0.0° |
| C4 | N1 | C5 | O1 | 153.3° | 180.0° |
| C5 | N1 | C1 | C2 | 174.5° | 178.9° |
| C5 | N1 | C1 | C20 | 63.9° | 61.6° |
| C5 | N1 | C1 | H1 | 47.1° | 59.5° |
| C5 | N1 | C4 | C3 | 143.9° | 155.8° |
| C5 | N1 | C4 | H41 | 18.6° | 85.3° |
| C5 | N1 | C4 | H42 | 90.8° | 37.0° |
| N1 | C5 | C6 | O1 | 179.3° | 179.9° |
| N1 | C5 | C6 | N2 | 130.8° | 160.0° |
| N1 | C5 | C6 | C7 | 109.2° | 80.0° |
| N1 | C5 | C6 | H6 | 12.7° | 40.1° |
| C2 | C1 | C20 | H1 | 127.0° | 121.0° |
| C1 | C2 | C3 | H21 | 125.2° | 118.4° |
| C1 | C2 | C3 | H22 | 125.3° | 118.3° |
| C1 | C2 | H21 | H22 | 121.2° | 123.2° |
| C1 | C2 | C3 | C4 | 48.5° | 35.5° |
| C1 | C2 | C3 | H31 | 173.7° | 153.6° |
| C1 | C2 | C3 | H32 | 76.7° | 82.6° |
| C2 | C1 | C20 | N3 | 131.4° | 173.3° |
| C2 | C1 | C20 | H201 | 103.4° | 53.3° |
| C2 | C1 | C20 | H202 | 6.2° | 66.7° |
| C20 | C1 | C2 | C3 | 168.6° | 141.6° |
| C20 | C1 | C2 | H21 | 43.4° | 23.2° |
| C20 | C1 | C2 | H22 | 66.1° | 100.1° |
| C1 | C20 | N3 | H201 | 125.2° | 120.0° |
| C1 | C20 | N3 | H202 | 125.2° | 120.0° |
| C1 | C20 | H201 | H202 | 109.7° | 120.0° |
| C1 | C20 | N3 | HN31 | 180.0° | 66.2° |
| C1 | C20 | N3 | HN32 | 54.7° | 180.0° |
| H1 | C1 | C2 | C3 | 79.4° | 97.3° |
| H1 | C1 | C2 | H21 | 155.4° | 144.3° |
| H1 | C1 | C2 | H22 | 45.9° | 21.0° |
| H1 | C1 | C20 | N3 | 101.6° | 65.7° |
| H1 | C1 | C20 | H201 | 23.6° | 174.3° |
| H1 | C1 | C20 | H202 | 133.2° | 54.3° |
| C3 | C2 | H21 | H22 | 121.2° | 123.2° |
| C2 | C3 | C4 | H31 | 125.3° | 118.0° |
| C2 | C3 | C4 | H32 | 125.3° | 118.1° |
| C2 | C3 | H31 | H32 | 121.9° | 123.9° |
| C2 | C3 | C4 | H41 | 165.5° | 81.8° |
| C2 | C3 | C4 | H42 | 85.1° | 155.9° |
| H21 | C2 | C3 | C4 | 76.7° | 82.9° |
| H21 | C2 | C3 | H31 | 48.5° | 35.2° |
| H21 | C2 | C3 | H32 | 158.0° | 159.0° |
| H22 | C2 | C3 | C4 | 173.8° | 153.8° |
| H22 | C2 | C3 | H31 | 61.0° | 88.1° |
| H22 | C2 | C3 | H32 | 48.5° | 35.7° |
| C4 | C3 | H31 | H32 | 121.8° | 123.9° |
| C3 | C4 | H41 | H42 | 120.9° | 122.3° |
| H31 | C3 | C4 | H41 | 69.2° | 36.2° |
| H31 | C3 | C4 | H42 | 40.2° | 86.1° |
| H32 | C3 | C4 | H41 | 40.2° | 160.0° |
| H32 | C3 | C4 | H42 | 149.6° | 37.8° |
| C5 | C6 | N2 | C7 | 114.4° | 120.1° |
| C5 | C6 | N2 | H6 | 123.4° | 120.0° |
| C5 | C6 | C7 | H6 | 123.1° | 120.0° |
| C5 | C6 | N2 | HN21 | 180.0° | 60.1° |
| C5 | C6 | N2 | HN22 | 54.7° | 173.8° |
| C5 | C6 | C7 | C11 | 173.4° | 175.0° |
| C5 | C6 | C7 | H71 | 48.1° | 65.0° |
| C5 | C6 | C7 | H72 | 61.4° | 55.0° |
| O1 | C5 | C6 | N2 | 49.9° | 20.1° |
| O1 | C5 | C6 | C7 | 70.2° | 99.9° |
| O1 | C5 | C6 | H6 | 168.0° | 140.0° |
| N2 | C6 | C7 | H6 | 118.1° | 119.9° |
| C6 | N2 | HN21 | HN22 | 125.3° | 113.8° |
| N2 | C6 | C7 | C11 | 54.6° | 65.0° |
| N2 | C6 | C7 | H71 | 70.6° | 55.0° |
| N2 | C6 | C7 | H72 | 179.9° | 175.0° |
| C7 | C6 | N2 | HN21 | 65.6° | 60.0° |
| C7 | C6 | N2 | HN22 | 59.6° | 53.7° |
| C6 | C7 | C11 | H71 | 125.2° | 120.0° |
| C6 | C7 | C11 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 115.4° | 120.0° |
| C6 | C7 | C11 | C10 | 72.6° | 90.3° |
| C6 | C7 | C11 | C12 | 109.2° | 90.0° |
| H6 | C6 | N2 | HN21 | 56.6° | 180.0° |
| H6 | C6 | N2 | HN22 | 178.1° | 66.3° |
| H6 | C6 | C7 | C11 | 63.5° | 55.0° |
| H6 | C6 | C7 | H71 | 171.3° | 175.0° |
| H6 | C6 | C7 | H72 | 61.7° | 65.0° |
| C11 | C7 | H71 | H72 | 115.4° | 120.0° |
| C7 | C11 | C10 | C9 | 179.5° | 179.8° |
| C7 | C11 | C10 | C12 | 178.1° | 179.7° |
| C7 | C11 | C10 | H10 | 0.5° | 0.4° |
| C7 | C11 | C12 | C13 | 179.4° | 180.0° |
| C7 | C11 | C12 | H12 | 0.6° | 0.0° |
| H71 | C7 | C11 | C10 | 52.6° | 149.7° |
| H71 | C7 | C11 | C12 | 125.5° | 30.0° |
| H72 | C7 | C11 | C10 | 162.1° | 29.7° |
| H72 | C7 | C11 | C12 | 16.0° | 150.0° |
| C9 | C8 | C13 | C17 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.9° | 0.6° |
| C8 | C9 | C10 | H10 | 179.1° | 180.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | H13 | 179.8° | 180.0° |
| C9 | C8 | C17 | C16 | 9.1° | 140.0° |
| C9 | C8 | C17 | C18 | 170.9° | 39.9° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C13 | C8 | C9 | H9 | 179.7° | 179.9° |
| C8 | C13 | C12 | C11 | 0.7° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C8 | C17 | C16 | 170.9° | 39.9° |
| C13 | C8 | C17 | C18 | 9.1° | 140.3° |
| C17 | C8 | C9 | C10 | 179.7° | 179.8° |
| C17 | C8 | C9 | H9 | 0.4° | 0.1° |
| C17 | C8 | C13 | C12 | 179.8° | 179.9° |
| C17 | C8 | C13 | H13 | 0.2° | 0.1° |
| C8 | C17 | C16 | C15 | 179.3° | 179.6° |
| C8 | C17 | C16 | C18 | 180.0° | 179.8° |
| C8 | C17 | C16 | H16 | 0.7° | 0.2° |
| C8 | C17 | C18 | C19 | 179.2° | 180.0° |
| C8 | C17 | C18 | H18 | 0.8° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 1.4° | 0.6° |
| H9 | C9 | C10 | C11 | 179.1° | 179.7° |
| H9 | C9 | C10 | H10 | 0.9° | 0.3° |
| C10 | C11 | C12 | C13 | 1.3° | 0.3° |
| C10 | C11 | C12 | H12 | 178.7° | 179.7° |
| H10 | C10 | C11 | C12 | 178.6° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| C15 | C14 | C19 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 0.1° | 0.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.5° | 0.0° |
| C15 | C14 | C19 | H19 | 179.5° | 179.9° |
| C19 | C14 | C15 | C16 | 0.5° | 0.4° |
| C19 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.1° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | H18 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.5° | 179.7° |
| H14 | C14 | C15 | H15 | 0.5° | 0.0° |
| H14 | C14 | C19 | C18 | 179.5° | 179.9° |
| H14 | C14 | C19 | H19 | 0.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.4° |
| C15 | C16 | C17 | C18 | 0.8° | 0.6° |
| H15 | C15 | C16 | C17 | 179.8° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.3° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C16 | C17 | C18 | H18 | 179.2° | 179.7° |
| H16 | C16 | C17 | C18 | 179.3° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| N3 | C20 | H201 | H202 | 109.7° | 120.0° |
| C20 | N3 | HN31 | HN32 | 125.3° | 113.8° |
| H201 | C20 | N3 | HN31 | 54.7° | 173.8° |
| H201 | C20 | N3 | HN32 | 70.5° | 60.0° |
| H202 | C20 | N3 | HN31 | 54.8° | 53.8° |
| H202 | C20 | N3 | HN32 | 180.0° | 60.0° |
