GXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C9 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | H4 | sing | 1.01Å | 1.00Å | |
| N13 | H132 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 108.0° | 109.5° |
| N13 | C12 | H121 | 109.9° | 109.5° |
| N13 | C12 | H122 | 109.8° | 109.5° |
| C12 | N13 | H4 | 109.5° | 111.0° |
| C12 | N13 | H132 | 109.5° | 111.0° |
| C12 | C11 | C10 | 117.5° | 109.4° |
| C12 | C11 | H111 | 107.5° | 109.5° |
| C12 | C11 | H112 | 107.5° | 109.4° |
| C11 | C12 | H121 | 109.8° | 109.5° |
| C11 | C12 | H122 | 109.9° | 109.4° |
| C11 | C10 | N3 | 99.2° | 109.4° |
| C11 | C10 | H102 | 112.0° | 109.5° |
| C11 | C10 | H101 | 112.0° | 109.5° |
| C10 | C11 | H111 | 107.4° | 109.5° |
| C10 | C11 | H112 | 107.4° | 109.5° |
| C10 | N3 | C7 | 115.8° | 111.0° |
| C10 | N3 | H3 | 107.9° | 111.0° |
| N3 | C10 | H102 | 112.0° | 109.5° |
| N3 | C10 | H101 | 112.0° | 109.5° |
| N3 | C7 | C8 | 109.2° | 109.5° |
| N3 | C7 | C6 | 111.1° | 109.5° |
| C7 | N3 | H3 | 107.9° | 111.0° |
| N3 | C7 | H71 | 109.6° | 109.5° |
| C8 | C7 | C6 | 108.7° | 109.5° |
| C7 | C8 | C9 | 113.9° | 109.5° |
| C8 | C7 | H71 | 109.4° | 109.5° |
| C7 | C8 | H82 | 108.4° | 109.4° |
| C7 | C8 | H81 | 108.3° | 109.5° |
| C7 | C6 | C5 | 114.1° | 109.5° |
| C7 | C6 | H61 | 108.3° | 109.5° |
| C7 | C6 | H62 | 108.3° | 109.4° |
| C6 | C7 | H71 | 108.8° | 109.4° |
| C8 | C9 | C4 | 114.1° | 109.5° |
| C9 | C8 | H82 | 108.4° | 109.5° |
| C9 | C8 | H81 | 108.3° | 109.5° |
| C8 | C9 | H92 | 108.3° | 109.5° |
| C8 | C9 | H91 | 108.3° | 109.5° |
| C6 | C5 | C4 | 114.4° | 109.4° |
| C6 | C5 | H52 | 108.2° | 109.5° |
| C6 | C5 | H51 | 108.2° | 109.5° |
| C5 | C6 | H61 | 108.3° | 109.4° |
| C5 | C6 | H62 | 108.3° | 109.5° |
| C9 | C4 | C5 | 108.1° | 109.5° |
| C9 | C4 | N2 | 108.7° | 109.5° |
| C9 | C4 | H41 | 108.9° | 109.4° |
| C4 | C9 | H92 | 108.3° | 109.5° |
| C4 | C9 | H91 | 108.3° | 109.4° |
| C5 | C4 | N2 | 112.7° | 109.5° |
| C5 | C4 | H41 | 108.9° | 109.5° |
| C4 | C5 | H52 | 108.2° | 109.4° |
| C4 | C5 | H51 | 108.2° | 109.4° |
| C4 | N2 | C3 | 115.3° | 111.0° |
| C4 | N2 | H21 | 108.0° | 111.0° |
| N2 | C4 | H41 | 109.6° | 109.5° |
| N2 | C3 | C2 | 117.5° | 109.5° |
| C3 | N2 | H21 | 108.0° | 111.0° |
| N2 | C3 | H33 | 107.4° | 109.5° |
| N2 | C3 | H32 | 107.4° | 109.5° |
| C3 | C2 | C1 | 112.2° | 109.5° |
| C3 | C2 | H22 | 108.8° | 109.5° |
| C3 | C2 | H23 | 108.8° | 109.5° |
| C2 | C3 | H33 | 107.4° | 109.5° |
| C2 | C3 | H32 | 107.5° | 109.4° |
| C2 | C1 | N1 | 110.6° | 109.5° |
| C2 | C1 | H12 | 109.2° | 109.5° |
| C2 | C1 | H11 | 109.2° | 109.5° |
| C1 | C2 | H22 | 108.8° | 109.5° |
| C1 | C2 | H23 | 108.8° | 109.4° |
| N1 | C1 | H12 | 109.2° | 109.5° |
| N1 | C1 | H11 | 109.2° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H14 | 109.5° | 111.0° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H1 | N1 | H14 | 109.4° | 111.0° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.5° |
| H52 | C5 | H51 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H82 | C8 | H81 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.4° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H4 | N13 | H132 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | H121 | 119.8° | 120.1° |
| N13 | C12 | C11 | H122 | 119.8° | 120.0° |
| N13 | C12 | C11 | C10 | 96.6° | 180.0° |
| N13 | C12 | C11 | H111 | 24.6° | 60.0° |
| N13 | C12 | C11 | H112 | 142.3° | 60.0° |
| N13 | C12 | H121 | H122 | 120.7° | 120.0° |
| C12 | N13 | H4 | H132 | 120.0° | 124.0° |
| C12 | C11 | C10 | H111 | 121.1° | 120.0° |
| C12 | C11 | C10 | H112 | 121.2° | 119.9° |
| C12 | C11 | C10 | N3 | 174.2° | 180.0° |
| C12 | C11 | C10 | H102 | 55.9° | 60.0° |
| C12 | C11 | C10 | H101 | 67.5° | 60.1° |
| C12 | C11 | H111 | H112 | 116.4° | 120.0° |
| C11 | C12 | H121 | H122 | 120.7° | 120.0° |
| C11 | C12 | N13 | H4 | 180.0° | 180.0° |
| C11 | C12 | N13 | H132 | 60.0° | 56.0° |
| C11 | C10 | N3 | H102 | 118.3° | 120.0° |
| C11 | C10 | N3 | H101 | 118.3° | 120.0° |
| C11 | C10 | N3 | C7 | 91.8° | 180.0° |
| C11 | C10 | N3 | H3 | 147.3° | 56.0° |
| C11 | C10 | H102 | H101 | 124.8° | 120.0° |
| C10 | C11 | H111 | H112 | 116.4° | 120.0° |
| C10 | C11 | C12 | H121 | 143.7° | 60.0° |
| C10 | C11 | C12 | H122 | 23.2° | 60.0° |
| C10 | N3 | C7 | H3 | 120.9° | 124.0° |
| C10 | N3 | C7 | C8 | 71.8° | 155.0° |
| C10 | N3 | C7 | C6 | 168.3° | 85.0° |
| C10 | N3 | C7 | H71 | 48.0° | 35.0° |
| N3 | C10 | H102 | H101 | 124.8° | 120.0° |
| N3 | C10 | C11 | H111 | 64.7° | 60.0° |
| N3 | C10 | C11 | H112 | 53.0° | 60.0° |
| N3 | C7 | C8 | C6 | 121.3° | 120.0° |
| N3 | C7 | C8 | H71 | 119.9° | 120.0° |
| N3 | C7 | C6 | H71 | 120.7° | 120.0° |
| N3 | C7 | C8 | C9 | 174.3° | 180.0° |
| N3 | C7 | C6 | C5 | 171.4° | 180.0° |
| N3 | C7 | C6 | H61 | 50.7° | 60.0° |
| N3 | C7 | C6 | H62 | 67.9° | 60.0° |
| N3 | C7 | C8 | H82 | 65.1° | 60.0° |
| N3 | C7 | C8 | H81 | 53.6° | 60.0° |
| C7 | N3 | C10 | H102 | 26.5° | 60.0° |
| C7 | N3 | C10 | H101 | 149.9° | 60.0° |
| C8 | C7 | C6 | H71 | 119.1° | 120.0° |
| C7 | C8 | C9 | H82 | 120.7° | 120.0° |
| C7 | C8 | C9 | H81 | 120.7° | 120.0° |
| C8 | C7 | C6 | C5 | 51.3° | 60.0° |
| C7 | C8 | C9 | C4 | 56.5° | 60.0° |
| C8 | C7 | N3 | H3 | 49.1° | 31.0° |
| C8 | C7 | C6 | H61 | 69.4° | 180.0° |
| C8 | C7 | C6 | H62 | 171.9° | 60.0° |
| C7 | C8 | H82 | H81 | 118.0° | 120.0° |
| C7 | C8 | C9 | H92 | 64.2° | 180.0° |
| C7 | C8 | C9 | H91 | 177.2° | 60.0° |
| C6 | C7 | C8 | C9 | 52.9° | 60.0° |
| C7 | C6 | C5 | H61 | 120.7° | 120.0° |
| C7 | C6 | C5 | H62 | 120.7° | 120.0° |
| C7 | C6 | C5 | C4 | 52.6° | 60.0° |
| C6 | C7 | N3 | H3 | 70.8° | 151.1° |
| C7 | C6 | C5 | H52 | 173.3° | 59.9° |
| C7 | C6 | C5 | H51 | 68.2° | 180.0° |
| C7 | C6 | H61 | H62 | 117.9° | 120.0° |
| C6 | C7 | C8 | H82 | 173.6° | 180.0° |
| C6 | C7 | C8 | H81 | 67.7° | 60.0° |
| C8 | C9 | C4 | H92 | 120.7° | 120.0° |
| C8 | C9 | C4 | H91 | 120.7° | 120.0° |
| C8 | C9 | C4 | C5 | 51.8° | 60.0° |
| C8 | C9 | C4 | N2 | 174.4° | 180.0° |
| C8 | C9 | C4 | H41 | 66.3° | 60.0° |
| C9 | C8 | C7 | H71 | 65.8° | 60.0° |
| C9 | C8 | H82 | H81 | 118.0° | 120.0° |
| C8 | C9 | H92 | H91 | 117.9° | 120.0° |
| C6 | C5 | C4 | C9 | 50.3° | 60.0° |
| C6 | C5 | C4 | H52 | 120.7° | 120.0° |
| C6 | C5 | C4 | H51 | 120.7° | 120.0° |
| C6 | C5 | C4 | N2 | 170.4° | 180.0° |
| C6 | C5 | C4 | H41 | 67.9° | 60.0° |
| C6 | C5 | H52 | H51 | 117.8° | 120.1° |
| C5 | C6 | H61 | H62 | 117.9° | 120.0° |
| C5 | C6 | C7 | H71 | 67.8° | 60.0° |
| C9 | C4 | C5 | N2 | 120.1° | 120.0° |
| C9 | C4 | C5 | H41 | 118.1° | 120.0° |
| C9 | C4 | N2 | H41 | 118.9° | 120.0° |
| C9 | C4 | N2 | C3 | 146.7° | 85.0° |
| C9 | C4 | N2 | H21 | 92.4° | 151.1° |
| C9 | C4 | C5 | H52 | 171.0° | 60.0° |
| C9 | C4 | C5 | H51 | 70.5° | 180.0° |
| C4 | C9 | C8 | H82 | 177.2° | 180.0° |
| C4 | C9 | C8 | H81 | 64.1° | 60.0° |
| C4 | C9 | H92 | H91 | 117.9° | 120.0° |
| C5 | C4 | N2 | H41 | 121.4° | 120.0° |
| C5 | C4 | N2 | C3 | 93.5° | 155.0° |
| C5 | C4 | N2 | H21 | 27.3° | 31.1° |
| C4 | C5 | H52 | H51 | 117.7° | 120.0° |
| C4 | C5 | C6 | H61 | 68.1° | 180.0° |
| C4 | C5 | C6 | H62 | 173.2° | 60.0° |
| C5 | C4 | C9 | H92 | 68.9° | 180.0° |
| C5 | C4 | C9 | H91 | 172.5° | 60.0° |
| C4 | N2 | C3 | H21 | 120.9° | 124.0° |
| C4 | N2 | C3 | C2 | 75.6° | 180.0° |
| C4 | N2 | C3 | H33 | 163.2° | 60.0° |
| C4 | N2 | C3 | H32 | 45.6° | 60.1° |
| N2 | C4 | C5 | H52 | 68.9° | 60.0° |
| N2 | C4 | C5 | H51 | 49.6° | 60.0° |
| N2 | C4 | C9 | H92 | 53.7° | 60.0° |
| N2 | C4 | C9 | H91 | 64.9° | 60.0° |
| N2 | C3 | C2 | H33 | 121.2° | 120.1° |
| N2 | C3 | C2 | H32 | 121.2° | 120.0° |
| N2 | C3 | C2 | C1 | 165.1° | 180.0° |
| N2 | C3 | C2 | H22 | 44.7° | 59.9° |
| N2 | C3 | C2 | H23 | 74.5° | 60.0° |
| N2 | C3 | H33 | H32 | 116.3° | 120.0° |
| C3 | N2 | C4 | H41 | 27.9° | 35.0° |
| C3 | C2 | C1 | H22 | 120.4° | 120.0° |
| C3 | C2 | C1 | H23 | 120.4° | 120.0° |
| C3 | C2 | C1 | N1 | 89.2° | 180.0° |
| C3 | C2 | C1 | H12 | 150.6° | 60.0° |
| C3 | C2 | C1 | H11 | 31.0° | 60.0° |
| C3 | C2 | H22 | H23 | 118.7° | 120.0° |
| C2 | C3 | N2 | H21 | 45.2° | 56.0° |
| C2 | C3 | H33 | H32 | 116.4° | 119.9° |
| C2 | C1 | N1 | H12 | 120.2° | 120.0° |
| C2 | C1 | N1 | H11 | 120.2° | 120.0° |
| C2 | C1 | H12 | H11 | 119.5° | 120.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H14 | 60.0° | 56.1° |
| C1 | C2 | H22 | H23 | 118.7° | 120.0° |
| C1 | C2 | C3 | H33 | 73.8° | 59.9° |
| C1 | C2 | C3 | H32 | 43.9° | 60.0° |
| N1 | C1 | H12 | H11 | 119.5° | 120.0° |
| C1 | N1 | H1 | H14 | 120.0° | 123.9° |
| N1 | C1 | C2 | H22 | 31.3° | 60.0° |
| N1 | C1 | C2 | H23 | 150.4° | 60.0° |
| H12 | C1 | N1 | H1 | 59.9° | 60.0° |
| H12 | C1 | N1 | H14 | 179.8° | 63.9° |
| H12 | C1 | C2 | H22 | 88.9° | 180.0° |
| H12 | C1 | C2 | H23 | 30.2° | 60.0° |
| H11 | C1 | N1 | H1 | 59.8° | 60.0° |
| H11 | C1 | N1 | H14 | 60.2° | 176.1° |
| H11 | C1 | C2 | H22 | 151.4° | 60.1° |
| H11 | C1 | C2 | H23 | 89.4° | 180.0° |
| H22 | C2 | C3 | H33 | 165.8° | 180.0° |
| H22 | C2 | C3 | H32 | 76.5° | 60.1° |
| H23 | C2 | C3 | H33 | 46.6° | 60.0° |
| H23 | C2 | C3 | H32 | 164.3° | 180.0° |
| H21 | N2 | C3 | H33 | 75.9° | 64.0° |
| H21 | N2 | C3 | H32 | 166.4° | 176.0° |
| H21 | N2 | C4 | H41 | 148.7° | 89.0° |
| H3 | N3 | C7 | H71 | 168.9° | 89.0° |
| H3 | N3 | C10 | H102 | 94.4° | 63.9° |
| H3 | N3 | C10 | H101 | 29.0° | 176.0° |
| H41 | C4 | C5 | H52 | 52.9° | 180.0° |
| H41 | C4 | C5 | H51 | 171.4° | 60.0° |
| H41 | C4 | C9 | H92 | 173.0° | 60.0° |
| H41 | C4 | C9 | H91 | 54.4° | NaN° |
| H52 | C5 | C6 | H61 | 52.6° | 60.0° |
| H52 | C5 | C6 | H62 | 66.0° | 179.9° |
| H51 | C5 | C6 | H61 | 171.1° | 60.0° |
| H51 | C5 | C6 | H62 | 52.5° | 60.0° |
| H61 | C6 | C7 | H71 | 171.5° | 60.0° |
| H62 | C6 | C7 | H71 | 52.8° | NaN° |
| H71 | C7 | C8 | H82 | 54.9° | 60.0° |
| H71 | C7 | C8 | H81 | 173.5° | 180.0° |
| H82 | C8 | C9 | H92 | 56.5° | 60.0° |
| H82 | C8 | C9 | H91 | 62.1° | 60.0° |
| H81 | C8 | C9 | H92 | 175.2° | 60.0° |
| H81 | C8 | C9 | H91 | 56.6° | 180.0° |
| H102 | C10 | C11 | H111 | 177.0° | 180.0° |
| H102 | C10 | C11 | H112 | 65.3° | 60.0° |
| H101 | C10 | C11 | H111 | 53.6° | 60.0° |
| H101 | C10 | C11 | H112 | 171.3° | 180.0° |
| H111 | C11 | C12 | H121 | 95.2° | 180.0° |
| H111 | C11 | C12 | H122 | 144.3° | 60.0° |
| H112 | C11 | C12 | H121 | 22.5° | 60.0° |
| H112 | C11 | C12 | H122 | 97.9° | 180.0° |
| H121 | C12 | N13 | H4 | 60.2° | 60.0° |
| H121 | C12 | N13 | H132 | 59.8° | 176.1° |
| H122 | C12 | N13 | H4 | 60.2° | 60.0° |
| H122 | C12 | N13 | H132 | 179.8° | 64.0° |
