XBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.50Å | |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| N07 | C06 | sing | 1.47Å | 1.50Å | |
| N08 | N07 | sing | 1.45Å | 1.43Å | |
| C09 | N08 | sing | 1.47Å | 1.53Å | |
| O11 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C09 | sing | 1.53Å | 1.55Å | |
| C12 | C09 | sing | 1.51Å | 1.58Å | |
| O13 | C12 | doub | 1.21Å | 1.27Å | |
| O14 | C12 | sing | 1.34Å | 1.27Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 1.01Å | 1.00Å | |
| N08 | H081 | sing | 1.01Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.0° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.6° | 109.4° |
| C01 | C02 | H022 | 108.6° | 109.5° |
| C02 | C03 | C04 | 108.5° | 109.5° |
| C03 | C02 | H021 | 108.6° | 109.5° |
| C03 | C02 | H022 | 108.6° | 109.5° |
| C02 | C03 | H032 | 109.7° | 109.5° |
| C02 | C03 | H031 | 109.7° | 109.5° |
| C03 | C04 | C05 | 109.5° | 109.5° |
| C04 | C03 | H032 | 109.7° | 109.5° |
| C04 | C03 | H031 | 109.7° | 109.4° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C04 | C05 | C06 | 109.4° | 109.5° |
| C05 | C04 | H041 | 109.5° | 109.4° |
| C05 | C04 | H042 | 109.5° | 109.4° |
| C04 | C05 | H051 | 109.5° | 109.4° |
| C04 | C05 | H052 | 109.5° | 109.4° |
| C05 | C06 | N07 | 114.8° | 109.4° |
| C06 | C05 | H051 | 109.5° | 109.5° |
| C06 | C05 | H052 | 109.5° | 109.5° |
| C05 | C06 | H062 | 108.1° | 109.5° |
| C05 | C06 | H061 | 108.1° | 109.4° |
| C06 | N07 | N08 | 109.7° | 111.0° |
| N07 | C06 | H062 | 108.1° | 109.5° |
| N07 | C06 | H061 | 108.1° | 109.5° |
| C06 | N07 | H071 | 109.4° | 111.0° |
| N07 | N08 | C09 | 109.3° | 111.0° |
| N08 | N07 | H071 | 109.4° | 111.0° |
| N07 | N08 | H081 | 109.5° | 110.9° |
| N08 | C09 | C10 | 114.4° | 109.5° |
| N08 | C09 | C12 | 115.2° | 109.5° |
| N08 | C09 | H091 | 107.1° | 109.5° |
| C09 | N08 | H081 | 109.5° | 111.0° |
| O11 | C10 | C09 | 103.5° | 109.5° |
| O11 | C10 | H102 | 110.9° | 109.5° |
| O11 | C10 | H101 | 110.9° | 109.5° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C09 | C12 | 106.2° | 109.5° |
| C09 | C10 | H102 | 110.9° | 109.5° |
| C09 | C10 | H101 | 110.9° | 109.5° |
| C10 | C09 | H091 | 106.9° | 109.5° |
| C09 | C12 | O13 | 122.7° | 120.0° |
| C09 | C12 | O14 | 118.0° | 120.0° |
| C12 | C09 | H091 | 106.5° | 109.5° |
| O13 | C12 | O14 | 119.3° | 120.0° |
| C12 | O14 | H1 | 109.5° | 117.0° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.5° | 120.0° |
| C01 | C02 | C03 | H022 | 120.5° | 120.0° |
| C01 | C02 | C03 | C04 | 98.1° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.4° | 120.0° |
| C01 | C02 | C03 | H032 | 21.7° | 60.0° |
| C01 | C02 | C03 | H031 | 142.0° | 60.0° |
| C02 | C03 | C04 | H032 | 119.9° | 120.1° |
| C02 | C03 | C04 | H031 | 119.9° | 119.9° |
| C02 | C03 | C04 | C05 | 167.0° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | H021 | H022 | 118.4° | 120.0° |
| C02 | C03 | H032 | H031 | 120.4° | 120.0° |
| C02 | C03 | C04 | H041 | 72.9° | 60.0° |
| C02 | C03 | C04 | H042 | 47.0° | 60.0° |
| C03 | C04 | C05 | H041 | 120.0° | 120.0° |
| C03 | C04 | C05 | H042 | 120.0° | 120.0° |
| C03 | C04 | C05 | C06 | 64.3° | 180.0° |
| C04 | C03 | C02 | H021 | 141.4° | 60.0° |
| C04 | C03 | C02 | H022 | 22.4° | 60.0° |
| C04 | C03 | H032 | H031 | 120.4° | 120.0° |
| C03 | C04 | H041 | H042 | 120.0° | 120.1° |
| C03 | C04 | C05 | H051 | 55.7° | 60.0° |
| C03 | C04 | C05 | H052 | 175.7° | 60.0° |
| C04 | C05 | C06 | H051 | 120.0° | 119.9° |
| C04 | C05 | C06 | H052 | 120.0° | 119.9° |
| C04 | C05 | C06 | N07 | 65.5° | 180.0° |
| C05 | C04 | C03 | H032 | 47.1° | 60.0° |
| C05 | C04 | C03 | H031 | 73.1° | 60.1° |
| C05 | C04 | H041 | H042 | 120.0° | 119.9° |
| C04 | C05 | H051 | H052 | 120.0° | 119.9° |
| C04 | C05 | C06 | H062 | 55.3° | 60.0° |
| C04 | C05 | C06 | H061 | 173.7° | 60.0° |
| C05 | C06 | N07 | H062 | 120.8° | 120.0° |
| C05 | C06 | N07 | H061 | 120.8° | 119.9° |
| C05 | C06 | N07 | N08 | 97.6° | 180.0° |
| C06 | C05 | C04 | H041 | 175.7° | 60.0° |
| C06 | C05 | C04 | H042 | 55.7° | 60.0° |
| C06 | C05 | H051 | H052 | 120.1° | 120.1° |
| C05 | C06 | H062 | H061 | 117.6° | 120.0° |
| C05 | C06 | N07 | H071 | 142.4° | 56.0° |
| C06 | N07 | N08 | H071 | 120.0° | 124.0° |
| C06 | N07 | N08 | C09 | 144.8° | 174.2° |
| N07 | C06 | C05 | H051 | 174.5° | 60.0° |
| N07 | C06 | C05 | H052 | 54.5° | 60.1° |
| N07 | C06 | H062 | H061 | 117.5° | 120.0° |
| C06 | N07 | N08 | H081 | 24.9° | 50.2° |
| N07 | N08 | C09 | H081 | 120.0° | 123.9° |
| N07 | N08 | C09 | C10 | 52.1° | 65.9° |
| N07 | N08 | C09 | C12 | 175.5° | 54.1° |
| N08 | N07 | C06 | H062 | 23.2° | 60.1° |
| N08 | N07 | C06 | H061 | 141.6° | 60.0° |
| N07 | N08 | C09 | H091 | 66.2° | 174.1° |
| N08 | C09 | C10 | O11 | 158.5° | 66.4° |
| N08 | C09 | C10 | C12 | 128.2° | 120.0° |
| N08 | C09 | C10 | H091 | 118.4° | 120.0° |
| N08 | C09 | C12 | H091 | 118.6° | 120.0° |
| N08 | C09 | C12 | O13 | 9.1° | 0.0° |
| N08 | C09 | C12 | O14 | 171.1° | 179.7° |
| N08 | C09 | C10 | H102 | 82.5° | 173.5° |
| N08 | C09 | C10 | H101 | 39.5° | 53.6° |
| C09 | N08 | N07 | H071 | 95.1° | 61.9° |
| O11 | C10 | C09 | H102 | 119.0° | 120.1° |
| O11 | C10 | C09 | H101 | 119.0° | 120.0° |
| O11 | C10 | C09 | C12 | 73.3° | 53.6° |
| O11 | C10 | H102 | H101 | 122.8° | 120.0° |
| O11 | C10 | C09 | H091 | 40.1° | 173.6° |
| C10 | C09 | C12 | H091 | 113.7° | 120.0° |
| C10 | C09 | C12 | O13 | 136.8° | 120.0° |
| C10 | C09 | C12 | O14 | 43.3° | 60.3° |
| C09 | C10 | H102 | H101 | 122.8° | 120.0° |
| C10 | C09 | N08 | H081 | 67.9° | 170.2° |
| C09 | C10 | O11 | H111 | 180.0° | 180.0° |
| C09 | C12 | O13 | O14 | 179.9° | 179.7° |
| C12 | C09 | C10 | H102 | 45.7° | 66.4° |
| C12 | C09 | C10 | H101 | 167.7° | 173.6° |
| C12 | C09 | N08 | H081 | 55.6° | 69.8° |
| C09 | C12 | O14 | H1 | 179.9° | 180.0° |
| O13 | C12 | C09 | H091 | 109.5° | 120.0° |
| O13 | C12 | O14 | H1 | 0.0° | 0.3° |
| O14 | C12 | C09 | H091 | 70.3° | 59.7° |
| H102 | C10 | C09 | H091 | 159.1° | 53.6° |
| H102 | C10 | O11 | H111 | 61.0° | 60.0° |
| H101 | C10 | C09 | H091 | 78.9° | 66.3° |
| H101 | C10 | O11 | H111 | 61.0° | 60.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 59.5° | 60.0° |
| H011 | C01 | C02 | H022 | 59.5° | 180.0° |
| H012 | C01 | C02 | H021 | 60.5° | 180.0° |
| H012 | C01 | C02 | H022 | 179.4° | 60.0° |
| H013 | C01 | C02 | H021 | 179.5° | 60.0° |
| H013 | C01 | C02 | H022 | 60.6° | 59.9° |
| H021 | C02 | C03 | H032 | 98.8° | 180.0° |
| H021 | C02 | C03 | H031 | 21.5° | 59.9° |
| H022 | C02 | C03 | H032 | 142.3° | 60.0° |
| H022 | C02 | C03 | H031 | 97.4° | 179.9° |
| H032 | C03 | C04 | H041 | 167.2° | 179.9° |
| H032 | C03 | C04 | H042 | 72.9° | 60.0° |
| H031 | C03 | C04 | H041 | 46.9° | 59.9° |
| H031 | C03 | C04 | H042 | 166.9° | 180.0° |
| H041 | C04 | C05 | H051 | 64.4° | 180.0° |
| H041 | C04 | C05 | H052 | 55.6° | 60.0° |
| H042 | C04 | C05 | H051 | 175.7° | 60.0° |
| H042 | C04 | C05 | H052 | 64.3° | 180.0° |
| H051 | C05 | C06 | H062 | 64.7° | 180.0° |
| H051 | C05 | C06 | H061 | 53.8° | 59.9° |
| H052 | C05 | C06 | H062 | 175.3° | 59.9° |
| H052 | C05 | C06 | H061 | 66.3° | 180.0° |
| H062 | C06 | N07 | H071 | 96.8° | 176.0° |
| H061 | C06 | N07 | H071 | 21.6° | 63.9° |
| H091 | C09 | N08 | H081 | 173.8° | 50.2° |
| H071 | N07 | N08 | H081 | 144.9° | 174.2° |
