Table 1: Computed geometrical data of the 16 diphosphocytosine tautomers at MP4(SDQ)/6-31+G(d).

PC1PC2PC3PC4PC5PC6PC7PC8PC9PC10PC11PC12PC13PC14PC15PC16

R(1,2)1.4691.4031.4091.4721.4751.4761.4791.4781.4871.3641.4031.4091.4771.4811.4771.481
R(1,6)1.3501.391.3851.3511.3511.3511.3511.3491.3481.4431.3901.3851.3451.3451.3461.346
R(1,9)1.0931.0931.0941.0911.0941.0911.0931.0911.0931.0931.0941.0941.0911.0941.0911.094
R(2,3)1.7411.6581.7661.8631.8541.8581.8471.8681.8551.8341.7661.7661.8591.8541.8581.851
R(2,7)1.3771.3991.3971.2901.2901.2901.2891.2901.2871.3931.3991.3971.2941.2941.2931.293
R(3,4)1.8561.7521.7551.8441.8481.8341.8361.8751.8771.8761.7521.7561.7011.7011.7051.705
R(4,5)1.8671.7591.7541.4261.4271.4221.4181.4201.4171.4201.7591.7541.8361.8361.8321.833
R(4,8)1.2291.3821.3831.7011.7021.7041.7071.8711.8821.8681.3821.3831.3821.3871.3731.373
R(5,6)1.8131.7441.7461.3821.3811.3741.3721.2231.2241.2271.7441.7461.8181.8181.8211.821
R(5,10)1.4201.0921.0921.8311.8311.8291.8291.8341.8311.7081.0921.0921.4261.4261.4231.423
R(6,11)1.0911.0161.0161.0921.0921.0911.0921.4211.4211.0941.0161.0161.0911.0911.0911.091
R(7,12)1.0141.0161.0161.0281.0311.0281.031.0921.0921.0171.0161.0161.0291.0301.0291.030
R(8,13)1.0150.9770.9770.9760.9760.9780.9781.0281.0301.0160.9770.9770.9760.9760.9780.978
A(2,1,6)126.1125.9126.0125.5125.5125.7124.9127.8123.7125.8125.9125.9126.8126.4126.2125.8
A(2,1,9)115.6116.6116.6114.3115.3114.3115.8112.9116.4117.8116.6116.6113.5114.9113.7114.9
A(6,1,9)118.3117.5117.4120.2119.2119.9119.2119.2119.9116.4117.4117.4119.7118.7120.0119.2
A(1,2,3)129.4126.3127.5120.4121.4117.5117.9119.9116.9122.5126.3127.5125.0125.3123.2123.7
A(1,2,7)112.8117.6116.8118.1124.6117.5124.8116.6124.9122.1117.6116.8115.6122.4116.4123.1
A(3,2,7)117.9115.9115.6121.4113.9124.5116.9123.3117.6115.3115.9115.6119.2112.1120.0112.9
A(2,3,4)101.6103.7102.5102.9102.6101.6100.7100.1101.0102.4103.7102.6102.8101.8102.9101.9
A(3,4,5)119.9131.9132.196.196.097.797.897.698.098.3131.9132.1130.5130.9129.6130.0
A(3,4,8)119.3116.3110.497.296.497.397.796.195.997.3116.3110.4115.3115.3121.6121.5
A(5,4,8)120.2111.7117.5130.1131.1128.2128.5114.3121.4119.7111.7117.5114.1113.7108.6108.2
A(4,5,6)100.3100.7101.7113.7113.2108.9109.1122.4119.8119.4100.6101.7102.2101.8100.8100.5
A(4,5,10)97.9131.4130.0116.2115.7122.4121.9122.8118.8120.6131.3130.196.797.196.897.3
A(6,5,10)98.9115.5116.2101.8101.4101.7101.699.5102.399.9115.5116.298.597.998.998.4
A(1,6,5)124.8113.1113.7131.5131.5130.9130.795.995.6134.6113.1113.7126.9126.4126.5126.0
A(1,6,11)118.4115.3115.7116.6116.5116.8116.998.498.8113.3115.2115.7118.7118.8118.5118.7
A(5,6,11)116.5116.2116.3111.8111.9112.0112.2130.1126.2112.0116.1116.3114.1114.6114.5114.9
A(2,7,12)118.8111.6111.9111.4110.4112.0110.7116.9118.4115.2111.6111.8111.4110.6111.5110.7
A(4,8,13)118.5110.6109.9110.3110.2110.2110.4112.9114.8116.5110.5109.9110.9110.8110.4110.2
D(6,1,2,3)114.40.1−0.124.823.728.931.9112.3110.7111.5−0.1−0.117.922.224.927.4
D(6,1,2,7)−18.9176.7176.7−159.5−160.2−158.8−155.114.6−45.5−7.8−176.7176.7−165.5−161.3−160.6−157.9
D(9,1,2,3)162.8−179.2−179.3−158.3−158.5−154.7−151.5−169.5142.2174.7179.2−179.3−163.1−158.7−156.6−153.7
D(9,1,2,7)161.9−2.7−2.617.517.517.721.5−167.7135.2172.32.7−2.613.417.717.921.0
D(2,1,6,5)−16.9−0.4−0.53.21.83.82.48.1−37.1−5.20.4−0.54.43.45.94.9
D(2,1,6,11)−5.4179.9179.9177.5177.5177.9177.4−4.5−7.9−11.7−179.9179.9178.3177.8177.7177.5
D(9,1,6,5)−179.2178.9178.8−173.6−175.9−172.4−174.1178.8−178.4171.8−178.9178.7−174.4−175.6−172.5−173.9
D(9,1,6,11)174.4−0.8−0.80.8−0.11.60.8177.9171.4168.20.8−0.8−0.6−1.2−0.7−1.4
D(1,2,3,4)0.50.20.5−29.8−26.7−41.3−43.41.30.9−8.3−0.20.5−15.7−18.9−22.2−23.6
D(7,2,3,4)3.9−176.3−176.369.171.2−140.4−142.9−39.252.832.2176.4−176.3167.9164.3163.5161.2
D(1,2,7,12)−177.927.928.6154.5156.8146.9143.0−136.9150.4131.6−27.928.7−179.21.0−179.01.4
D(3,2,7,12)21.1161.3162.9−106.6−105.247.843.6145.2−134.3−150.2−161.3162.9−2.5177.9−4.3176.6
D(2,3,4,5)167.7−155.1−154.3178.8−0.9179.8−0.247.6−36.6−50.8155.1−154.1−5.5−5.8−6.5−7.3
D(2,3,4,8)−157.3−21.8−19.9−5.5175.4−8.4172.9−179.8−0.917.421.8−19.9177.3176.8179.3179.3
D(3,4,5,6)−10.7−0.3−0.514.911.433.133.2−4.1−173.2150.90.3−0.620.222.726.928.6
D(3,4,5,10)31.3−179.9179.9−165.9−168.3−153.9−153.958.7−18.3−160.2179.9179.8120.4122.3127.4128.6
D(8,4,5,6)−157.30.20.2−83.1−86.4132.5132.7−129.5161.9−26.8−0.10.2−162.5−159.9−158.3−157.3
D(8,4,5,10)−46.8179.8179.896.093.9−54.5−54.4157.6−117.7−44.4−179.8179.8−62.3−60.3−57.8−57.3
D(3,4,8,13)−147.4−0.9179.43.85.5−10.1−9.4−30.662.6142.11.0179.4158.0151.80.20.1
D(5,4,8,13)141.9179.3−0.3−175.3−174.8177.8178.5−50.1−17.0−144.6−179.3−0.3−19.7−26.1−175.1−174.6
D(4,5,6,1)41.30.30.418.616.7−173.9−173.8−149.6−117.341.9−0.20.4−20.8−22.5−28.4−28.9
D(4,5,6,11)34.5179.9179.9−162.2−163.1−0.6−0.4138.1162.731.2−179.9179.9165.2162.9159.7158.2