# Geometries for the HB104 data set
# By number
001: acetic_acid--acetic_acid.xyz
002: acetic_acid--furan.xyz
003: acetic_acid--methanol.xyz
004: acetic_acid--peptide_bond.xyz
005: acetic_acid--acetone.xyz
007: acetic_acid--water.xyz
007: phenol--furan.xyz
008: phenol--acetone.xyz
009: phenol--uracil.xyz
010: phenol--water.xyz
011: methanol--acetic_acid.xyz
012: methanol--methanol.xyz
013: methanol--peptide_bond.xyz
014: methanol--acetone.xyz
015: methanol--uracil.xyz
016: methanol--water.xyz
017: water--methanol.xyz
018: water--peptide_bond.xyz
019: water--acetone.xyz
020: water--uracil.xyz
021: water--water.xyz
022: acetic_acid--methylamine.xyz
023: acetic_acid--pyrazine.xyz
024: phenol--aniline.xyz
025: phenol--N-methylaniline.xyz
026: phenol--methylamine.xyz
027: phenol--tetrahydropyrimidine.xyz
028: methanol--dimethylamine.xyz
029: methanol--aniline.xyz
030: methanol--N-methylaniline.xyz
031: methanol--methylamine.xyz
032: methanol--tetrahydropyrimidine.xyz
033: methanol--pyrazine.xyz
034: water--dimethylamine.xyz
035: water--methylamine.xyz
036: water--pyrazine.xyz
037: aminoacetate--peptide_bond.xyz
038: aminoacetate--water.xyz
039: dimethylamine--acetic_acid.xyz
040: dimethylamine--furan.xyz
041: dimethylamine--methanol.xyz
042: dimethylamine--peptide_bond.xyz
043: dimethylamine--acetone.xyz
044: dimethylamine--uracil.xyz
045: aniline--furan.xyz
046: aniline--methanol.xyz
047: aniline--peptide_bond.xyz
048: aniline--acetone.xyz
049: aniline--water.xyz
050: methylamine--peptide_bond.xyz
051: methylamine--acetone.xyz
052: methylamine--uracil.xyz
053: tetrahydropyrimidine--furan.xyz
054: tetrahydropyrimidine--methanol.xyz
055: tetrahydropyrimidine--peptide_bond.xyz
056: tetrahydropyrimidine--acetone.xyz
057: tetrahydropyrimidine--water.xyz
058: peptide_bond--acetic_acid.xyz
059: peptide_bond--furan.xyz
060: peptide_bond--methanol.xyz
061: peptide_bond--peptide_bond.xyz
062: peptide_bond--acetone.xyz
063: peptide_bond--uracil.xyz
064: peptide_bond--water.xyz
065: pyrrol--acetic_acid.xyz
066: pyrrol--furan.xyz
067: pyrrol--methanol.xyz
068: pyrrol--peptide_bond.xyz
069: pyrrol--acetone.xyz
070: pyrrol--uracil.xyz
071: pyrrol--water.xyz
072: uracil--furan.xyz
073: uracil--methanol.xyz
074: uracil--peptide_bond.xyz
075: uracil--acetone.xyz
076: uracil--uracil.xyz
077: aminoacetate--pyrazine.xyz
078: dimethylamine--dimethylamine.xyz
079: dimethylamine--aniline.xyz
080: dimethylamine--N-methylaniline.xyz
081: dimethylamine--methylamine.xyz
082: dimethylamine--tetrahydropyrimidine.xyz
083: aniline--dimethylamine.xyz
084: aniline--methylamine.xyz
085: methylamine--methylamine.xyz
086: methylamine--dimethylamine.xyz
087: methylamine--aniline.xyz
088: methylamine--N-methylaniline.xyz
089: methylamine--tetrahydropyrimidine.xyz
090: tetrahydropyrimidine--methylamine.xyz
091: tetrahydropyrimidine--pyrazine.xyz
092: peptide_bond--pyrazine.xyz
093: peptide_bond--dimethylamine.xyz
094: peptide_bond--aniline.xyz
095: peptide_bond--N-methylaniline.xyz
096: peptide_bond--methylamine.xyz
097: peptide_bond--tetrahydropyrimidine.xyz
098: pyrrol--dimethylamine.xyz
099: pyrrol--aniline.xyz
100: pyrrol--N-methylaniline.xyz
101: pyrrol--methylamine.xyz
102: pyrrol--tetrahydropyrimidine.xyz
103: pyrrol--pyrazine.xyz
104: uracil--pyrazine.xyz
# By name
acetic_acid--acetic_acid: acetic_acid--acetic_acid.xyz
acetic_acid--furan: acetic_acid--furan.xyz
acetic_acid--methanol: acetic_acid--methanol.xyz
acetic_acid--peptide_bond: acetic_acid--peptide_bond.xyz
acetic_acid--acetone: acetic_acid--acetone.xyz
acetic_acid--water: acetic_acid--water.xyz
phenol--furan: phenol--furan.xyz
phenol--acetone: phenol--acetone.xyz
phenol--uracil: phenol--uracil.xyz
phenol--water: phenol--water.xyz
methanol--acetic_acid: methanol--acetic_acid.xyz
methanol--methanol: methanol--methanol.xyz
methanol--peptide_bond: methanol--peptide_bond.xyz
methanol--acetone: methanol--acetone.xyz
methanol--uracil: methanol--uracil.xyz
methanol--water: methanol--water.xyz
water--methanol: water--methanol.xyz
water--peptide_bond: water--peptide_bond.xyz
water--acetone: water--acetone.xyz
water--uracil: water--uracil.xyz
water--water: water--water.xyz
acetic_acid--methylamine: acetic_acid--methylamine.xyz
acetic_acid--pyrazine: acetic_acid--pyrazine.xyz
phenol--aniline: phenol--aniline.xyz
phenol--N-methylaniline: phenol--N-methylaniline.xyz
phenol--methylamine: phenol--methylamine.xyz
phenol--tetrahydropyrimidine: phenol--tetrahydropyrimidine.xyz
methanol--dimethylamine: methanol--dimethylamine.xyz
methanol--aniline: methanol--aniline.xyz
methanol--N-methylaniline: methanol--N-methylaniline.xyz
methanol--methylamine: methanol--methylamine.xyz
methanol--tetrahydropyrimidine: methanol--tetrahydropyrimidine.xyz
methanol--pyrazine: methanol--pyrazine.xyz
water--dimethylamine: water--dimethylamine.xyz
water--methylamine: water--methylamine.xyz
water--pyrazine: water--pyrazine.xyz
aminoacetate--peptide_bond: aminoacetate--peptide_bond.xyz
aminoacetate--water: aminoacetate--water.xyz
dimethylamine--acetic_acid: dimethylamine--acetic_acid.xyz
dimethylamine--furan: dimethylamine--furan.xyz
dimethylamine--methanol: dimethylamine--methanol.xyz
dimethylamine--peptide_bond: dimethylamine--peptide_bond.xyz
dimethylamine--acetone: dimethylamine--acetone.xyz
dimethylamine--uracil: dimethylamine--uracil.xyz
aniline--furan: aniline--furan.xyz
aniline--methanol: aniline--methanol.xyz
aniline--peptide_bond: aniline--peptide_bond.xyz
aniline--acetone: aniline--acetone.xyz
aniline--water: aniline--water.xyz
methylamine--peptide_bond: methylamine--peptide_bond.xyz
methylamine--acetone: methylamine--acetone.xyz
methylamine--uracil: methylamine--uracil.xyz
tetrahydropyrimidine--furan: tetrahydropyrimidine--furan.xyz
tetrahydropyrimidine--methanol: tetrahydropyrimidine--methanol.xyz
tetrahydropyrimidine--peptide_bond: tetrahydropyrimidine--peptide_bond.xyz
tetrahydropyrimidine--acetone: tetrahydropyrimidine--acetone.xyz
tetrahydropyrimidine--water: tetrahydropyrimidine--water.xyz
peptide_bond--acetic_acid: peptide_bond--acetic_acid.xyz
peptide_bond--furan: peptide_bond--furan.xyz
peptide_bond--methanol: peptide_bond--methanol.xyz
peptide_bond--peptide_bond: peptide_bond--peptide_bond.xyz
peptide_bond--acetone: peptide_bond--acetone.xyz
peptide_bond--uracil: peptide_bond--uracil.xyz
peptide_bond--water: peptide_bond--water.xyz
pyrrol--acetic_acid: pyrrol--acetic_acid.xyz
pyrrol--furan: pyrrol--furan.xyz
pyrrol--methanol: pyrrol--methanol.xyz
pyrrol--peptide_bond: pyrrol--peptide_bond.xyz
pyrrol--acetone: pyrrol--acetone.xyz
pyrrol--uracil: pyrrol--uracil.xyz
pyrrol--water: pyrrol--water.xyz
uracil--furan: uracil--furan.xyz
uracil--methanol: uracil--methanol.xyz
uracil--peptide_bond: uracil--peptide_bond.xyz
uracil--acetone: uracil--acetone.xyz
uracil--uracil: uracil--uracil.xyz
aminoacetate--pyrazine: aminoacetate--pyrazine.xyz
dimethylamine--dimethylamine: dimethylamine--dimethylamine.xyz
dimethylamine--aniline: dimethylamine--aniline.xyz
dimethylamine--N-methylaniline: dimethylamine--N-methylaniline.xyz
dimethylamine--methylamine: dimethylamine--methylamine.xyz
dimethylamine--tetrahydropyrimidine: dimethylamine--tetrahydropyrimidine.xyz
aniline--dimethylamine: aniline--dimethylamine.xyz
aniline--methylamine: aniline--methylamine.xyz
methylamine--methylamine: methylamine--methylamine.xyz
methylamine--dimethylamine: methylamine--dimethylamine.xyz
methylamine--aniline: methylamine--aniline.xyz
methylamine--N-methylaniline: methylamine--N-methylaniline.xyz
methylamine--tetrahydropyrimidine: methylamine--tetrahydropyrimidine.xyz
tetrahydropyrimidine--methylamine: tetrahydropyrimidine--methylamine.xyz
tetrahydropyrimidine--pyrazine: tetrahydropyrimidine--pyrazine.xyz
peptide_bond--pyrazine: peptide_bond--pyrazine.xyz
peptide_bond--dimethylamine: peptide_bond--dimethylamine.xyz
peptide_bond--aniline: peptide_bond--aniline.xyz
peptide_bond--N-methylaniline: peptide_bond--N-methylaniline.xyz
peptide_bond--methylamine: peptide_bond--methylamine.xyz
peptide_bond--tetrahydropyrimidine: peptide_bond--tetrahydropyrimidine.xyz
pyrrol--dimethylamine: pyrrol--dimethylamine.xyz
pyrrol--aniline: pyrrol--aniline.xyz
pyrrol--N-methylaniline: pyrrol--N-methylaniline.xyz
pyrrol--methylamine: pyrrol--methylamine.xyz
pyrrol--tetrahydropyrimidine: pyrrol--tetrahydropyrimidine.xyz
pyrrol--pyrazine: pyrrol--pyrazine.xyz
uracil--pyrazine: uracil--pyrazine.xyz