BB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C5 | sing | 1.46Å | 1.43Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| N1 | O2 | sing | 1.42Å | 1.34Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | N3 | sing | 1.35Å | 1.35Å | |
| C6 | O4 | doub | 1.21Å | 1.23Å | |
| N3 | C16 | sing | 1.46Å | 1.46Å | |
| N3 | C15 | sing | 1.47Å | 1.45Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N1 | 110.7° | 109.5° |
| C3 | C2 | H21 | 111.8° | 109.5° |
| C3 | C2 | H22 | 111.8° | 109.4° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | C7 | 114.9° | 109.5° |
| C2 | C3 | H3 | 105.2° | 109.4° |
| N1 | C2 | H21 | 111.8° | 109.5° |
| N1 | C2 | H22 | 111.8° | 109.5° |
| C2 | N1 | C1 | 120.2° | 120.0° |
| C2 | N1 | O2 | 125.8° | 120.0° |
| H21 | C2 | H22 | 98.6° | 109.5° |
| C4 | C3 | C7 | 112.4° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C3 | C4 | O3 | 119.5° | 120.0° |
| C3 | C4 | N2 | 116.1° | 120.0° |
| C7 | C3 | H3 | 104.1° | 109.4° |
| C3 | C7 | C8 | 110.7° | 109.5° |
| C3 | C7 | H71 | 111.7° | 109.4° |
| C3 | C7 | H72 | 111.7° | 109.5° |
| O3 | C4 | N2 | 124.0° | 120.0° |
| C4 | N2 | C5 | 123.2° | 120.0° |
| C4 | N2 | HN2 | 115.0° | 120.0° |
| C5 | N2 | HN2 | 121.9° | 119.9° |
| N2 | C5 | C6 | 104.6° | 109.5° |
| N2 | C5 | C11 | 115.9° | 109.5° |
| N2 | C5 | H5 | 110.1° | 109.4° |
| C6 | C5 | C11 | 113.7° | 109.5° |
| C6 | C5 | H5 | 112.5° | 109.5° |
| C5 | C6 | N3 | 126.9° | 120.1° |
| C5 | C6 | O4 | 114.2° | 120.0° |
| C11 | C5 | H5 | 100.2° | 109.5° |
| C5 | C11 | C12 | 109.1° | 109.5° |
| C5 | C11 | C13 | 111.5° | 109.5° |
| C5 | C11 | C14 | 109.3° | 109.5° |
| C8 | C7 | H71 | 111.8° | 109.4° |
| C8 | C7 | H72 | 111.7° | 109.5° |
| C7 | C8 | C9 | 110.4° | 109.5° |
| C7 | C8 | H81 | 111.8° | 109.4° |
| C7 | C8 | H82 | 111.8° | 109.5° |
| H71 | C7 | H72 | 98.6° | 109.4° |
| C9 | C8 | H81 | 111.9° | 109.4° |
| C9 | C8 | H82 | 111.9° | 109.5° |
| C8 | C9 | C10 | 111.5° | 109.5° |
| C8 | C9 | H91 | 111.4° | 109.4° |
| C8 | C9 | H92 | 111.4° | 109.5° |
| H81 | C8 | H82 | 98.5° | 109.4° |
| C10 | C9 | H91 | 111.5° | 109.5° |
| C10 | C9 | H92 | 111.5° | 109.5° |
| C9 | C10 | H101 | 111.5° | 109.5° |
| C9 | C10 | H102 | 111.4° | 109.5° |
| C9 | C10 | H103 | 111.4° | 109.4° |
| H91 | C9 | H92 | 98.9° | 109.4° |
| H101 | C10 | H102 | 111.5° | 109.5° |
| H101 | C10 | H103 | 111.5° | 109.5° |
| H102 | C10 | H103 | 98.9° | 109.5° |
| C1 | N1 | O2 | 113.1° | 120.0° |
| N1 | C1 | O1 | 121.1° | 120.0° |
| N1 | C1 | H1 | 123.2° | 120.0° |
| N1 | O2 | H2 | 125.8° | 106.8° |
| O1 | C1 | H1 | 115.7° | 120.0° |
| N3 | C6 | O4 | 118.9° | 120.0° |
| C6 | N3 | C16 | 117.2° | 120.0° |
| C6 | N3 | C15 | 122.3° | 120.0° |
| C16 | N3 | C15 | 120.4° | 120.0° |
| N3 | C16 | H161 | 117.2° | 109.5° |
| N3 | C16 | H162 | 109.4° | 109.5° |
| N3 | C16 | H163 | 109.4° | 109.5° |
| N3 | C15 | H151 | 122.3° | 109.4° |
| N3 | C15 | H152 | 107.7° | 109.5° |
| N3 | C15 | H153 | 107.7° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 100.8° | 109.5° |
| H151 | C15 | H152 | 107.6° | 109.6° |
| H151 | C15 | H153 | 107.7° | 109.5° |
| H152 | C15 | H153 | 102.1° | 109.5° |
| C12 | C11 | C13 | 108.8° | 109.5° |
| C12 | C11 | C14 | 109.4° | 109.4° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C12 | H122 | 112.3° | 109.5° |
| C11 | C12 | H123 | 112.3° | 109.5° |
| C13 | C11 | C14 | 108.7° | 109.5° |
| C11 | C13 | H131 | 111.5° | 109.5° |
| C11 | C13 | H132 | 111.4° | 109.5° |
| C11 | C13 | H133 | 111.4° | 109.5° |
| C11 | C14 | H141 | 109.4° | 109.5° |
| C11 | C14 | H142 | 112.3° | 109.5° |
| C11 | C14 | H143 | 112.3° | 109.4° |
| H121 | C12 | H122 | 112.4° | 109.5° |
| H121 | C12 | H123 | 112.3° | 109.5° |
| H122 | C12 | H123 | 98.1° | 109.5° |
| H131 | C13 | H132 | 111.4° | 109.4° |
| H131 | C13 | H133 | 111.5° | 109.5° |
| H132 | C13 | H133 | 99.0° | 109.5° |
| H141 | C14 | H142 | 112.2° | 109.5° |
| H141 | C14 | H143 | 112.2° | 109.4° |
| H142 | C14 | H143 | 98.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N1 | H21 | 125.3° | 120.0° |
| C3 | C2 | N1 | H22 | 125.3° | 119.9° |
| C3 | C2 | H21 | H22 | 117.7° | 119.8° |
| C2 | C3 | C4 | C7 | 130.6° | 120.1° |
| C2 | C3 | C4 | H3 | 115.1° | 119.9° |
| C2 | C3 | C7 | H3 | 114.5° | 119.9° |
| C2 | C3 | C4 | O3 | 49.0° | 120.1° |
| C2 | C3 | C4 | N2 | 137.8° | 59.9° |
| C2 | C3 | C7 | C8 | 171.5° | 173.2° |
| C2 | C3 | C7 | H71 | 46.2° | 66.8° |
| C2 | C3 | C7 | H72 | 63.2° | 53.1° |
| C3 | C2 | N1 | C1 | 93.2° | 74.1° |
| C3 | C2 | N1 | O2 | 75.5° | 105.9° |
| N1 | C2 | H21 | H22 | 117.7° | 120.1° |
| N1 | C2 | C3 | C4 | 165.5° | 174.6° |
| N1 | C2 | C3 | C7 | 65.3° | 65.2° |
| N1 | C2 | C3 | H3 | 48.6° | 54.6° |
| C2 | N1 | C1 | O2 | 170.1° | 180.0° |
| C2 | N1 | C1 | O1 | 173.3° | 180.0° |
| C2 | N1 | C1 | H1 | 6.7° | 0.1° |
| C2 | N1 | O2 | H2 | 179.9° | 180.0° |
| H21 | C2 | C3 | C4 | 40.2° | 54.5° |
| H21 | C2 | C3 | C7 | 169.5° | 174.7° |
| H21 | C2 | C3 | H3 | 76.7° | 65.5° |
| H21 | C2 | N1 | C1 | 141.5° | 46.0° |
| H21 | C2 | N1 | O2 | 49.8° | 134.0° |
| H22 | C2 | C3 | C4 | 69.2° | 65.4° |
| H22 | C2 | C3 | C7 | 60.0° | 54.8° |
| H22 | C2 | C3 | H3 | 173.9° | 174.6° |
| H22 | C2 | N1 | C1 | 32.1° | 166.0° |
| H22 | C2 | N1 | O2 | 159.2° | 14.0° |
| C4 | C3 | C7 | H3 | 116.8° | 120.0° |
| C3 | C4 | O3 | N2 | 172.6° | 180.0° |
| C3 | C4 | N2 | C5 | 173.1° | 180.0° |
| C3 | C4 | N2 | HN2 | 6.9° | 0.1° |
| C4 | C3 | C7 | C8 | 59.7° | 66.7° |
| C4 | C3 | C7 | H71 | 175.0° | 53.3° |
| C4 | C3 | C7 | H72 | 65.6° | 173.2° |
| C7 | C3 | C4 | O3 | 81.5° | 0.0° |
| C7 | C3 | C4 | N2 | 91.7° | 180.0° |
| C3 | C7 | C8 | H71 | 125.3° | 119.9° |
| C3 | C7 | C8 | H72 | 125.3° | 120.1° |
| C3 | C7 | H71 | H72 | 117.6° | 120.0° |
| C3 | C7 | C8 | C9 | 161.7° | 174.8° |
| C3 | C7 | C8 | H81 | 36.5° | 54.9° |
| C3 | C7 | C8 | H82 | 73.0° | 65.1° |
| H3 | C3 | C4 | O3 | 164.1° | 120.0° |
| H3 | C3 | C4 | N2 | 22.6° | 60.0° |
| H3 | C3 | C7 | C8 | 57.1° | 53.3° |
| H3 | C3 | C7 | H71 | 68.2° | 173.3° |
| H3 | C3 | C7 | H72 | 177.7° | 66.8° |
| O3 | C4 | N2 | C5 | 0.3° | 0.0° |
| O3 | C4 | N2 | HN2 | 179.8° | 179.9° |
| C4 | N2 | C5 | HN2 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 131.5° | 150.0° |
| C4 | N2 | C5 | C11 | 102.5° | 90.0° |
| C4 | N2 | C5 | H5 | 10.4° | 30.0° |
| N2 | C5 | C6 | C11 | 127.4° | 120.0° |
| N2 | C5 | C6 | H5 | 119.5° | 120.0° |
| N2 | C5 | C11 | H5 | 118.4° | 119.9° |
| N2 | C5 | C6 | N3 | 126.0° | 148.2° |
| N2 | C5 | C6 | O4 | 51.3° | 31.7° |
| N2 | C5 | C11 | C12 | 179.8° | 60.8° |
| N2 | C5 | C11 | C13 | 59.6° | 179.3° |
| N2 | C5 | C11 | C14 | 60.6° | 59.2° |
| HN2 | N2 | C5 | C6 | 48.6° | 30.0° |
| HN2 | N2 | C5 | C11 | 77.5° | 90.1° |
| HN2 | N2 | C5 | H5 | 169.7° | 150.0° |
| C6 | C5 | C11 | H5 | 120.3° | 120.0° |
| C5 | C6 | N3 | O4 | 177.1° | 179.9° |
| C5 | C6 | N3 | C16 | 179.4° | 177.4° |
| C5 | C6 | N3 | C15 | 2.0° | 2.6° |
| C6 | C5 | C11 | C12 | 58.5° | 59.3° |
| C6 | C5 | C11 | C13 | 61.7° | 60.7° |
| C6 | C5 | C11 | C14 | 178.1° | 179.3° |
| C11 | C5 | C6 | N3 | 106.6° | 91.8° |
| C11 | C5 | C6 | O4 | 76.1° | 88.3° |
| C5 | C11 | C12 | C13 | 121.8° | 120.0° |
| C5 | C11 | C12 | C14 | 119.6° | 120.0° |
| C5 | C11 | C13 | C14 | 120.6° | 120.0° |
| C5 | C11 | C12 | H121 | 180.0° | 180.0° |
| C5 | C11 | C12 | H122 | 54.7° | 60.0° |
| C5 | C11 | C12 | H123 | 54.7° | 60.0° |
| C5 | C11 | C13 | H131 | 180.0° | 56.2° |
| C5 | C11 | C13 | H132 | 54.8° | 63.8° |
| C5 | C11 | C13 | H133 | 54.7° | 176.2° |
| C5 | C11 | C14 | H141 | 180.0° | 59.9° |
| C5 | C11 | C14 | H142 | 54.7° | 180.0° |
| C5 | C11 | C14 | H143 | 54.7° | 60.0° |
| H5 | C5 | C6 | N3 | 6.4° | 28.2° |
| H5 | C5 | C6 | O4 | 170.8° | 151.7° |
| H5 | C5 | C11 | C12 | 61.8° | 179.3° |
| H5 | C5 | C11 | C13 | 178.0° | 59.3° |
| H5 | C5 | C11 | C14 | 57.9° | 60.7° |
| C8 | C7 | H71 | H72 | 117.7° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 119.9° |
| C7 | C8 | C9 | H82 | 125.2° | 120.1° |
| C7 | C8 | H81 | H82 | 117.7° | 120.0° |
| C7 | C8 | C9 | C10 | 157.9° | 180.0° |
| C7 | C8 | C9 | H91 | 32.6° | 60.1° |
| C7 | C8 | C9 | H92 | 76.8° | 59.8° |
| H71 | C7 | C8 | C9 | 73.0° | 65.2° |
| H71 | C7 | C8 | H81 | 161.7° | 174.8° |
| H71 | C7 | C8 | H82 | 52.3° | 54.9° |
| H72 | C7 | C8 | C9 | 36.5° | 54.7° |
| H72 | C7 | C8 | H81 | 88.8° | 65.2° |
| H72 | C7 | C8 | H82 | 161.7° | 174.8° |
| C9 | C8 | H81 | H82 | 117.9° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 117.3° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 179.9° |
| C8 | C9 | C10 | H102 | 54.7° | 60.0° |
| C8 | C9 | C10 | H103 | 54.7° | 60.0° |
| H81 | C8 | C9 | C10 | 76.8° | 60.0° |
| H81 | C8 | C9 | H91 | 157.8° | 180.0° |
| H81 | C8 | C9 | H92 | 48.4° | 60.1° |
| H82 | C8 | C9 | C10 | 32.7° | 59.9° |
| H82 | C8 | C9 | H91 | 92.6° | 60.1° |
| H82 | C8 | C9 | H92 | 158.0° | 179.9° |
| C10 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.2° | 120.0° |
| C9 | C10 | H102 | H103 | 117.3° | 120.0° |
| H91 | C9 | C10 | H101 | 54.7° | 60.0° |
| H91 | C9 | C10 | H102 | 180.0° | 60.0° |
| H91 | C9 | C10 | H103 | 70.6° | 180.0° |
| H92 | C9 | C10 | H101 | 54.7° | 59.9° |
| H92 | C9 | C10 | H102 | 70.5° | 179.9° |
| H92 | C9 | C10 | H103 | 180.0° | 60.1° |
| H101 | C10 | H102 | H103 | 117.4° | 120.0° |
| N1 | C1 | O1 | H1 | 180.0° | 180.0° |
| C1 | N1 | O2 | H2 | 10.7° | 0.0° |
| O2 | N1 | C1 | O1 | 3.2° | 0.0° |
| O2 | N1 | C1 | H1 | 176.8° | 180.0° |
| C6 | N3 | C16 | C15 | 178.6° | 180.0° |
| C6 | N3 | C16 | H161 | 180.0° | 179.9° |
| C6 | N3 | C16 | H162 | 54.8° | 60.0° |
| C6 | N3 | C16 | H163 | 54.7° | 60.0° |
| C6 | N3 | C15 | H151 | 180.0° | 5.4° |
| C6 | N3 | C15 | H152 | 54.7° | 125.5° |
| C6 | N3 | C15 | H153 | 54.7° | 114.5° |
| O4 | C6 | N3 | C16 | 2.3° | 2.7° |
| O4 | C6 | N3 | C15 | 179.1° | 177.3° |
| N3 | C16 | H161 | H162 | 125.2° | 120.0° |
| N3 | C16 | H161 | H163 | 125.2° | 120.0° |
| N3 | C16 | H162 | H163 | 115.2° | 120.0° |
| C16 | N3 | C15 | H151 | 1.5° | 174.5° |
| C16 | N3 | C15 | H152 | 126.8° | 54.4° |
| C16 | N3 | C15 | H153 | 123.9° | 65.5° |
| C15 | N3 | C16 | H161 | 1.4° | 0.0° |
| C15 | N3 | C16 | H162 | 123.9° | 120.0° |
| C15 | N3 | C16 | H163 | 126.6° | 120.0° |
| N3 | C15 | H151 | H152 | 125.3° | 120.0° |
| N3 | C15 | H151 | H153 | 125.3° | 119.9° |
| N3 | C15 | H152 | H153 | 113.2° | 119.9° |
| H161 | C16 | H162 | H163 | 115.2° | 120.0° |
| H151 | C15 | H152 | H153 | 113.2° | 120.1° |
| C12 | C11 | C13 | C14 | 119.1° | 119.9° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.2° | 120.0° |
| C11 | C12 | H122 | H123 | 118.2° | 120.0° |
| C12 | C11 | C13 | H131 | 59.6° | 63.8° |
| C12 | C11 | C13 | H132 | 175.2° | 176.2° |
| C12 | C11 | C13 | H133 | 65.6° | 56.2° |
| C12 | C11 | C14 | H141 | 60.5° | 60.1° |
| C12 | C11 | C14 | H142 | 64.7° | 60.0° |
| C12 | C11 | C14 | H143 | 174.2° | 180.0° |
| C13 | C11 | C12 | H121 | 58.2° | 60.0° |
| C13 | C11 | C12 | H122 | 67.1° | 180.0° |
| C13 | C11 | C12 | H123 | 176.6° | 60.0° |
| C11 | C13 | H131 | H132 | 125.2° | 120.0° |
| C11 | C13 | H131 | H133 | 125.2° | 120.1° |
| C11 | C13 | H132 | H133 | 117.4° | 120.0° |
| C13 | C11 | C14 | H141 | 58.1° | 180.0° |
| C13 | C11 | C14 | H142 | 176.6° | 59.9° |
| C13 | C11 | C14 | H143 | 67.2° | 60.1° |
| C14 | C11 | C12 | H121 | 60.4° | 60.0° |
| C14 | C11 | C12 | H122 | 174.3° | 60.0° |
| C14 | C11 | C12 | H123 | 64.9° | 180.0° |
| C14 | C11 | C13 | H131 | 59.4° | 176.2° |
| C14 | C11 | C13 | H132 | 65.8° | 56.3° |
| C14 | C11 | C13 | H133 | 175.3° | 63.7° |
| C11 | C14 | H141 | H142 | 125.3° | 120.1° |
| C11 | C14 | H141 | H143 | 125.3° | 119.9° |
| C11 | C14 | H142 | H143 | 118.2° | 120.0° |
| H121 | C12 | H122 | H123 | 118.2° | 120.0° |
| H131 | C13 | H132 | H133 | 117.4° | 120.0° |
| H141 | C14 | H142 | H143 | 118.1° | 119.9° |
