B3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | N2 | sing | 1.47Å | 1.38Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | HN1 | sing | 1.01Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | O5 | sing | 1.43Å | 1.74Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O6 | sing | 1.43Å | 1.42Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| N2 | HN2 | sing | 1.01Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | O1 | sing | 1.43Å | 1.40Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O2 | sing | 1.43Å | 1.38Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | O3 | sing | 1.43Å | 1.43Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 114.9° | 109.5° |
| C2 | C1 | H11 | 110.3° | 109.5° |
| C2 | C1 | H12 | 110.2° | 109.4° |
| C1 | C2 | N2 | 112.6° | 109.5° |
| C1 | C2 | H21 | 111.0° | 109.5° |
| C1 | C2 | H22 | 111.1° | 109.4° |
| C3 | C1 | H11 | 110.2° | 109.5° |
| C3 | C1 | H12 | 110.2° | 109.4° |
| C1 | C3 | N1 | 110.4° | 109.5° |
| C1 | C3 | H31 | 111.9° | 109.5° |
| C1 | C3 | H32 | 111.9° | 109.4° |
| H11 | C1 | H12 | 100.0° | 109.5° |
| N2 | C2 | H21 | 111.1° | 109.5° |
| N2 | C2 | H22 | 111.1° | 109.4° |
| C2 | N2 | C8 | 112.6° | 106.7° |
| C2 | N2 | HN2 | 111.0° | 106.7° |
| H21 | C2 | H22 | 99.2° | 109.5° |
| N1 | C3 | H31 | 111.8° | 109.5° |
| N1 | C3 | H32 | 111.8° | 109.4° |
| C3 | N1 | C4 | 110.2° | 106.7° |
| C3 | N1 | HN1 | 112.0° | 106.7° |
| H31 | C3 | H32 | 98.5° | 109.5° |
| C4 | N1 | HN1 | 111.9° | 106.7° |
| N1 | C4 | C5 | 111.6° | 109.5° |
| N1 | C4 | C6 | 105.3° | 109.5° |
| N1 | C4 | C7 | 110.2° | 109.5° |
| C5 | C4 | C6 | 111.8° | 109.4° |
| C5 | C4 | C7 | 108.7° | 109.4° |
| C4 | C5 | O4 | 111.3° | 109.5° |
| C4 | C5 | H51 | 111.6° | 109.5° |
| C4 | C5 | H52 | 111.6° | 109.4° |
| C6 | C4 | C7 | 109.2° | 109.5° |
| C4 | C6 | O5 | 124.9° | 109.5° |
| C4 | C6 | H61 | 106.8° | 109.5° |
| C4 | C6 | H62 | 106.8° | 109.5° |
| C4 | C7 | O6 | 109.1° | 109.5° |
| C4 | C7 | H71 | 112.4° | 109.5° |
| C4 | C7 | H72 | 112.4° | 109.4° |
| O4 | C5 | H51 | 111.5° | 109.5° |
| O4 | C5 | H52 | 111.5° | 109.5° |
| C5 | O4 | HO4 | 111.3° | 106.8° |
| H51 | C5 | H52 | 98.8° | 109.5° |
| O5 | C6 | H61 | 106.8° | 109.4° |
| O5 | C6 | H62 | 106.7° | 109.5° |
| C6 | O5 | HO5 | 124.9° | 106.8° |
| H61 | C6 | H62 | 102.9° | 109.5° |
| O6 | C7 | H71 | 112.3° | 109.5° |
| O6 | C7 | H72 | 112.3° | 109.4° |
| C7 | O6 | HO6 | 109.2° | 106.8° |
| H71 | C7 | H72 | 98.2° | 109.5° |
| C8 | N2 | HN2 | 111.1° | 106.7° |
| N2 | C8 | C9 | 109.9° | 109.5° |
| N2 | C8 | C10 | 107.9° | 109.5° |
| N2 | C8 | C11 | 110.3° | 109.5° |
| C9 | C8 | C10 | 112.1° | 109.4° |
| C9 | C8 | C11 | 108.1° | 109.4° |
| C8 | C9 | O1 | 114.4° | 109.5° |
| C8 | C9 | H91 | 110.4° | 109.5° |
| C8 | C9 | H92 | 110.4° | 109.4° |
| C10 | C8 | C11 | 108.5° | 109.5° |
| C8 | C10 | O2 | 111.2° | 109.5° |
| C8 | C10 | H101 | 111.6° | 109.5° |
| C8 | C10 | H102 | 111.6° | 109.5° |
| C8 | C11 | O3 | 107.9° | 109.5° |
| C8 | C11 | H111 | 112.8° | 109.4° |
| C8 | C11 | H112 | 112.8° | 109.5° |
| O1 | C9 | H91 | 110.4° | 109.5° |
| O1 | C9 | H92 | 110.4° | 109.5° |
| C9 | O1 | HO1 | 114.4° | 106.8° |
| H91 | C9 | H92 | 99.9° | 109.5° |
| O2 | C10 | H101 | 111.6° | 109.5° |
| O2 | C10 | H102 | 111.6° | 109.4° |
| C10 | O2 | HO2 | 111.1° | 106.8° |
| H101 | C10 | H102 | 98.7° | 109.5° |
| O3 | C11 | H111 | 112.8° | 109.4° |
| O3 | C11 | H112 | 112.8° | 109.5° |
| C11 | O3 | HO3 | 107.9° | 106.8° |
| H111 | C11 | H112 | 97.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H11 | 125.3° | 120.0° |
| C2 | C1 | C3 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 116.1° | 120.0° |
| C1 | C2 | N2 | H21 | 125.2° | 120.1° |
| C1 | C2 | N2 | H22 | 125.3° | 119.9° |
| C1 | C2 | H21 | H22 | 116.9° | 120.0° |
| C2 | C1 | C3 | N1 | 168.4° | 180.0° |
| C2 | C1 | C3 | H31 | 66.3° | 59.9° |
| C2 | C1 | C3 | H32 | 43.2° | 60.1° |
| C1 | C2 | N2 | C8 | 165.3° | 180.0° |
| C1 | C2 | N2 | HN2 | 69.4° | 66.2° |
| C3 | C1 | H11 | H12 | 116.0° | 120.0° |
| C3 | C1 | C2 | N2 | 179.3° | 180.0° |
| C3 | C1 | C2 | H21 | 55.4° | 59.9° |
| C3 | C1 | C2 | H22 | 54.0° | 60.1° |
| C1 | C3 | N1 | H31 | 125.3° | 120.1° |
| C1 | C3 | N1 | H32 | 125.3° | 119.9° |
| C1 | C3 | H31 | H32 | 117.8° | 120.0° |
| C1 | C3 | N1 | C4 | 158.8° | 180.0° |
| C1 | C3 | N1 | HN1 | 33.5° | 66.2° |
| H11 | C1 | C2 | N2 | 55.4° | 60.0° |
| H11 | C1 | C2 | H21 | 69.9° | 180.0° |
| H11 | C1 | C2 | H22 | 179.3° | 60.0° |
| H11 | C1 | C3 | N1 | 43.2° | 60.0° |
| H11 | C1 | C3 | H31 | 168.4° | 180.0° |
| H11 | C1 | C3 | H32 | 82.1° | 60.0° |
| H12 | C1 | C2 | N2 | 54.1° | 60.0° |
| H12 | C1 | C2 | H21 | 179.4° | 60.0° |
| H12 | C1 | C2 | H22 | 71.2° | 180.0° |
| H12 | C1 | C3 | N1 | 66.3° | 60.0° |
| H12 | C1 | C3 | H31 | 59.0° | 60.0° |
| H12 | C1 | C3 | H32 | 168.5° | 180.0° |
| N2 | C2 | H21 | H22 | 117.0° | 120.0° |
| C2 | N2 | C8 | HN2 | 125.2° | 113.8° |
| C2 | N2 | C8 | C9 | 111.8° | 180.0° |
| C2 | N2 | C8 | C10 | 10.8° | 60.0° |
| C2 | N2 | C8 | C11 | 129.1° | 60.0° |
| H21 | C2 | N2 | C8 | 69.5° | 60.0° |
| H21 | C2 | N2 | HN2 | 55.8° | 173.7° |
| H22 | C2 | N2 | C8 | 40.0° | 60.0° |
| H22 | C2 | N2 | HN2 | 165.3° | 53.8° |
| N1 | C3 | H31 | H32 | 117.7° | 120.0° |
| C3 | N1 | C4 | HN1 | 125.3° | 113.8° |
| C3 | N1 | C4 | C5 | 133.4° | 180.0° |
| C3 | N1 | C4 | C6 | 11.9° | 60.0° |
| C3 | N1 | C4 | C7 | 105.7° | 60.0° |
| H31 | C3 | N1 | C4 | 33.5° | 60.0° |
| H31 | C3 | N1 | HN1 | 91.8° | 173.7° |
| H32 | C3 | N1 | C4 | 76.0° | 60.0° |
| H32 | C3 | N1 | HN1 | 158.7° | 53.8° |
| N1 | C4 | C5 | C6 | 117.6° | 120.0° |
| N1 | C4 | C5 | C7 | 121.7° | 120.0° |
| N1 | C4 | C6 | C7 | 118.3° | 120.0° |
| N1 | C4 | C5 | O4 | 137.6° | 60.0° |
| N1 | C4 | C5 | H51 | 12.3° | 180.0° |
| N1 | C4 | C5 | H52 | 97.2° | 60.0° |
| N1 | C4 | C6 | O5 | 132.0° | 60.0° |
| N1 | C4 | C6 | H61 | 102.7° | 59.9° |
| N1 | C4 | C6 | H62 | 6.8° | 180.0° |
| N1 | C4 | C7 | O6 | 146.2° | 60.0° |
| N1 | C4 | C7 | H71 | 21.0° | 180.0° |
| N1 | C4 | C7 | H72 | 88.5° | 60.0° |
| HN1 | N1 | C4 | C5 | 101.3° | 66.2° |
| HN1 | N1 | C4 | C6 | 137.2° | 173.8° |
| HN1 | N1 | C4 | C7 | 19.6° | 53.8° |
| C5 | C4 | C6 | C7 | 120.3° | 119.9° |
| C4 | C5 | O4 | H51 | 125.3° | 120.0° |
| C4 | C5 | O4 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 117.5° | 120.0° |
| C5 | C4 | C6 | O5 | 10.6° | 60.1° |
| C5 | C4 | C6 | H61 | 135.9° | 180.0° |
| C5 | C4 | C6 | H62 | 114.6° | 60.0° |
| C5 | C4 | C7 | O6 | 23.6° | 60.1° |
| C5 | C4 | C7 | H71 | 101.6° | 60.0° |
| C5 | C4 | C7 | H72 | 148.8° | 180.0° |
| C4 | C5 | O4 | HO4 | 180.0° | 179.9° |
| C6 | C4 | C5 | O4 | 19.9° | 60.0° |
| C6 | C4 | C5 | H51 | 105.3° | 60.0° |
| C6 | C4 | C5 | H52 | 145.2° | 180.0° |
| C4 | C6 | O5 | H61 | 125.2° | 119.9° |
| C4 | C6 | O5 | H62 | 125.3° | 120.1° |
| C4 | C6 | H61 | H62 | 112.2° | 120.1° |
| C6 | C4 | C7 | O6 | 98.6° | 180.0° |
| C6 | C4 | C7 | H71 | 136.2° | 59.9° |
| C6 | C4 | C7 | H72 | 26.6° | 60.0° |
| C4 | C6 | O5 | HO5 | 180.0° | 180.0° |
| C7 | C4 | C5 | O4 | 100.7° | 180.0° |
| C7 | C4 | C5 | H51 | 134.0° | 60.0° |
| C7 | C4 | C5 | H52 | 24.6° | 60.0° |
| C7 | C4 | C6 | O5 | 109.7° | 180.0° |
| C7 | C4 | C6 | H61 | 15.6° | 60.1° |
| C7 | C4 | C6 | H62 | 125.1° | 60.0° |
| C4 | C7 | O6 | H71 | 125.2° | 120.1° |
| C4 | C7 | O6 | H72 | 125.2° | 119.9° |
| C4 | C7 | H71 | H72 | 118.3° | 120.0° |
| C4 | C7 | O6 | HO6 | 180.0° | 180.0° |
| O4 | C5 | H51 | H52 | 117.4° | 120.0° |
| H51 | C5 | O4 | HO4 | 54.7° | 60.1° |
| H52 | C5 | O4 | HO4 | 54.7° | 59.9° |
| O5 | C6 | H61 | H62 | 112.2° | 120.0° |
| H61 | C6 | O5 | HO5 | 54.8° | 60.1° |
| H62 | C6 | O5 | HO5 | 54.7° | 59.9° |
| O6 | C7 | H71 | H72 | 118.2° | 120.0° |
| H71 | C7 | O6 | HO6 | 54.8° | 59.9° |
| H72 | C7 | O6 | HO6 | 54.8° | 60.1° |
| N2 | C8 | C9 | C10 | 120.1° | 120.0° |
| N2 | C8 | C9 | C11 | 120.4° | 120.0° |
| N2 | C8 | C10 | C11 | 119.5° | 120.0° |
| N2 | C8 | C9 | O1 | 71.7° | 60.0° |
| N2 | C8 | C9 | H91 | 53.6° | 180.0° |
| N2 | C8 | C9 | H92 | 163.1° | 60.0° |
| N2 | C8 | C10 | O2 | 163.4° | 60.0° |
| N2 | C8 | C10 | H101 | 38.1° | 180.0° |
| N2 | C8 | C10 | H102 | 71.3° | 59.9° |
| N2 | C8 | C11 | O3 | 90.5° | 60.0° |
| N2 | C8 | C11 | H111 | 144.2° | 60.0° |
| N2 | C8 | C11 | H112 | 34.7° | 180.0° |
| HN2 | N2 | C8 | C9 | 123.0° | 66.2° |
| HN2 | N2 | C8 | C10 | 114.4° | 173.8° |
| HN2 | N2 | C8 | C11 | 3.9° | 53.8° |
| C9 | C8 | C10 | C11 | 119.3° | 119.9° |
| C8 | C9 | O1 | H91 | 125.2° | 120.0° |
| C8 | C9 | O1 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H92 | 116.3° | 120.0° |
| C9 | C8 | C10 | O2 | 75.4° | 60.1° |
| C9 | C8 | C10 | H101 | 159.3° | 60.0° |
| C9 | C8 | C10 | H102 | 49.9° | 180.0° |
| C9 | C8 | C11 | O3 | 149.3° | 60.1° |
| C9 | C8 | C11 | H111 | 24.0° | 180.0° |
| C9 | C8 | C11 | H112 | 85.5° | 60.0° |
| C8 | C9 | O1 | HO1 | 180.0° | 179.9° |
| C10 | C8 | C9 | O1 | 48.4° | 60.0° |
| C10 | C8 | C9 | H91 | 173.7° | 60.0° |
| C10 | C8 | C9 | H92 | 76.9° | 180.0° |
| C8 | C10 | O2 | H101 | 125.3° | 120.1° |
| C8 | C10 | O2 | H102 | 125.3° | 119.9° |
| C8 | C10 | H101 | H102 | 117.5° | 120.0° |
| C10 | C8 | C11 | O3 | 27.5° | 180.0° |
| C10 | C8 | C11 | H111 | 97.8° | 60.0° |
| C10 | C8 | C11 | H112 | 152.8° | 59.9° |
| C8 | C10 | O2 | HO2 | 180.0° | 180.0° |
| C11 | C8 | C9 | O1 | 167.9° | 180.0° |
| C11 | C8 | C9 | H91 | 66.8° | 60.0° |
| C11 | C8 | C9 | H92 | 42.7° | 60.0° |
| C11 | C8 | C10 | O2 | 43.9° | 180.0° |
| C11 | C8 | C10 | H101 | 81.4° | 60.0° |
| C11 | C8 | C10 | H102 | 169.2° | 60.1° |
| C8 | C11 | O3 | H111 | 125.3° | 119.9° |
| C8 | C11 | O3 | H112 | 125.2° | 120.1° |
| C8 | C11 | H111 | H112 | 118.7° | 120.0° |
| C8 | C11 | O3 | HO3 | 180.0° | 180.0° |
| O1 | C9 | H91 | H92 | 116.3° | 120.0° |
| H91 | C9 | O1 | HO1 | 54.7° | 60.1° |
| H92 | C9 | O1 | HO1 | 54.8° | 59.9° |
| O2 | C10 | H101 | H102 | 117.5° | 120.0° |
| H101 | C10 | O2 | HO2 | 54.7° | 59.9° |
| H102 | C10 | O2 | HO2 | 54.7° | 60.1° |
| O3 | C11 | H111 | H112 | 118.7° | 120.0° |
| H111 | C11 | O3 | HO3 | 54.7° | 60.1° |
| H112 | C11 | O3 | HO3 | 54.7° | 59.9° |
