# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 14:37:16 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 32A  32A  2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide  ligand  36  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_32A
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 32A  C1    C  CR5   0   0.201  -0.4887   1.5489   0.3597
 32A  C2    C  C     0   0.505  -1.8738   1.2611  -0.0142
 32A  C3    C  C     0   0.395  -4.1514  -0.8027  -0.8658
 32A  C4    C  CR5   0   0.182   1.6763   1.3493   0.2950
 32A  C5    C  CR15  0  -0.331  -0.0028   2.4339   1.2718
 32A  C6    C  CSP   0  -0.028   2.8850   0.7989  -0.1684
 32A  C7    C  CSP   0   0.068   3.9325   0.3394  -0.5508
 32A  N1    N  NH1   0  -0.553  -2.0453   0.2966  -0.9667
 32A  N2    N  NH1   0  -0.426  -3.2884   0.0600  -1.4713
 32A  N3    N  NH1   0  -0.580  -3.6553  -1.5940   0.0721
 32A  C9    C  CH2   0  -0.556   5.1984  -0.2341  -0.9745
 32A  C8    C  CR15  0  -0.320   1.4047   2.3064   1.2314
 32A  O2    O  O     0  -0.320  -2.8025   1.8361   0.5169
 32A  C10   C  CH3   0  -0.480  -4.4319  -2.5816   0.7836
 32A  S1    S  S1    0  -0.482  -5.7517  -0.8381  -1.3684
 32A  O1    O  O     0  -0.474   0.5246   0.8875  -0.2366
 32A  C11   C  CH2   0  -0.445   5.6962  -1.3323  -0.0286
 32A  C12   C  CH2   0  -0.448   7.0305  -1.9116  -0.4791
 32A  C13   C  CH3   0  -0.661   7.5332  -3.0019   0.4562
 32A  H5    H  HCR5  0   0.273  -0.5827   3.0951   1.8942
 32A  HN1   H  HNH1  0   0.425  -1.2685  -0.0651  -1.5015
 32A  HN2   H  HNH1  0   0.428  -3.6985   0.7759  -2.0541
 32A  HN3   H  HNH1  0   0.392  -2.6754  -1.5180   0.3013
 32A  H9    H  HCH2  0   0.279   5.0850  -0.6358  -1.9855
 32A  H9A   H  HCH2  0   0.306   5.9419   0.5653  -1.0434
 32A  H8    H  HCR5  0   0.291   2.1312   2.8459   1.8158
 32A  H10   H  HCH3  0   0.278  -5.2271  -2.1173   1.3664
 32A  H10A  H  HCH3  0   0.227  -4.8831  -3.2995   0.1000
 32A  H10B  H  HCH3  0   0.231  -3.7634  -3.1081   1.4581
 32A  H11   H  HCH2  0   0.258   5.7926  -0.9225   0.9803
 32A  H11A  H  HCH2  0   0.250   4.9466  -2.1258   0.0258
 32A  H12   H  HCH2  0   0.230   6.9296  -2.3119  -1.4924
 32A  H12A  H  HCH2  0   0.227   7.7724  -1.1098  -0.5394
 32A  H13   H  HCH3  0   0.222   7.6794  -2.6168   1.4669
 32A  H13A  H  HCH3  0   0.258   6.8234  -3.8286   0.5186
 32A  H13B  H  HCH3  0   0.177   8.4861  -3.4088   0.1164

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 32A  C1   C2    single    1.463  0.020  1.463
 32A  C1   C5    aromatic  1.361  0.020  1.361
 32A  C1   O1    aromatic  1.349  0.020  1.349
 32A  C2   N1    single    1.366  0.020  1.366
 32A  C2   O2    double    1.215  0.020  1.215
 32A  C3   N2    single    1.362  0.020  1.362
 32A  C3   N3    single    1.324  0.020  1.324
 32A  C3   S1    double    1.678  0.020  1.678
 32A  C4   C6    single    1.407  0.020  1.407
 32A  C4   C8    aromatic  1.366  0.020  1.366
 32A  C4   O1    aromatic  1.350  0.020  1.350
 32A  C5   C8    aromatic  1.414  0.020  1.414
 32A  C6   C7    triple    1.206  0.020  1.206
 32A  C7   C9    single    1.453  0.020  1.453
 32A  N1   N2    single    1.362  0.020  1.362
 32A  N3   C10   single    1.444  0.020  1.444
 32A  C9   C11   single    1.532  0.020  1.532
 32A  C11  C12   single    1.523  0.020  1.523
 32A  C12  C13   single    1.522  0.020  1.522
 32A  C5   H5    single    0.930  0.020  1.080
 32A  N1   HN1   single    0.860  0.020  1.020
 32A  N2   HN2   single    0.890  0.020  1.040
 32A  N3   HN3   single    0.860  0.020  1.020
 32A  C9   H9    single    0.970  0.020  1.090
 32A  C9   H9A   single    0.970  0.020  1.090
 32A  C8   H8    single    0.930  0.020  1.080
 32A  C10  H10   single    0.970  0.020  1.090
 32A  C10  H10A  single    0.970  0.020  1.090
 32A  C10  H10B  single    0.970  0.020  1.090
 32A  C11  H11   single    0.970  0.020  1.090
 32A  C11  H11A  single    0.970  0.020  1.090
 32A  C12  H12   single    0.970  0.020  1.090
 32A  C12  H12A  single    0.970  0.020  1.090
 32A  C13  H13   single    0.970  0.020  1.090
 32A  C13  H13A  single    0.970  0.020  1.090
 32A  C13  H13B  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 32A  O1    C1   C5    110.30  3.000
 32A  O1    C1   C2    120.11  3.000
 32A  C5    C1   C2    129.59  3.000
 32A  O2    C2   N1    122.89  3.000
 32A  O2    C2   C1    121.26  3.000
 32A  N1    C2   C1    115.84  3.000
 32A  S1    C3   N3    123.86  3.000
 32A  S1    C3   N2    118.98  3.000
 32A  N3    C3   N2    117.14  3.000
 32A  O1    C4   C8    109.87  3.000
 32A  O1    C4   C6    118.01  3.000
 32A  C8    C4   C6    132.12  3.000
 32A  H5    C5   C8    127.42  3.000
 32A  H5    C5   C1    126.46  3.000
 32A  C8    C5   C1    106.12  3.000
 32A  C7    C6   C4    180.00  3.000
 32A  C9    C7   C6    180.00  3.000
 32A  HN1   N1   N2    116.32  3.000
 32A  HN1   N1   C2    121.69  3.000
 32A  N2    N1   C2    119.69  3.000
 32A  HN2   N2   N1    117.45  3.000
 32A  HN2   N2   C3    116.63  3.000
 32A  N1    N2   C3    121.56  3.000
 32A  HN3   N3   C10   117.51  3.000
 32A  HN3   N3   C3    118.67  3.000
 32A  C10   N3   C3    123.82  3.000
 32A  H9A   C9   H9    106.30  3.000
 32A  H9A   C9   C11   109.99  3.000
 32A  H9    C9   C11   109.94  3.000
 32A  H9A   C9   C7    108.79  3.000
 32A  H9    C9   C7    108.91  3.000
 32A  C11   C9   C7    112.70  3.000
 32A  H8    C8   C5    127.64  3.000
 32A  H8    C8   C4    126.06  3.000
 32A  C5    C8   C4    106.30  3.000
 32A  H10B  C10  H10A  108.98  3.000
 32A  H10B  C10  H10   108.89  3.000
 32A  H10A  C10  H10   108.31  3.000
 32A  H10B  C10  N3    107.86  3.000
 32A  H10A  C10  N3    111.37  3.000
 32A  H10   C10  N3    111.38  3.000
 32A  C4    O1   C1    107.41  3.000
 32A  H11A  C11  H11   106.66  3.000
 32A  H11A  C11  C12   109.85  3.000
 32A  H11   C11  C12   109.78  3.000
 32A  H11A  C11  C9    109.16  3.000
 32A  H11   C11  C9    109.25  3.000
 32A  C12   C11  C9    112.00  3.000
 32A  H12A  C12  H12   106.24  3.000
 32A  H12A  C12  C13   109.57  3.000
 32A  H12   C12  C13   109.72  3.000
 32A  H12A  C12  C11   109.37  3.000
 32A  H12   C12  C11   109.41  3.000
 32A  C13   C12  C11   112.34  3.000
 32A  H13B  C13  H13A  107.67  3.000
 32A  H13B  C13  H13   107.65  3.000
 32A  H13A  C13  H13   107.54  3.000
 32A  H13B  C13  C12   111.37  3.000
 32A  H13A  C13  C12   111.29  3.000
 32A  H13   C13  C12   111.14  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 32A  CONST_01  C4   C8   C5   C1      0.00   0.0  0
 32A  CONST_02  C8   C4   O1   C1      0.00   0.0  0
 32A  CONST_03  C5   C1   O1   C4      0.00   0.0  0
 32A  CONST_04  O1   C4   C8   C5      0.00   0.0  0
 32A  CONST_05  O1   C1   C5   C8      0.00   0.0  0
 32A  CONST_06  C6   C4   O1   C1    180.00   0.0  0
 32A  CONST_07  C8   C5   C1   C2    180.00   0.0  0
 32A  CONST_08  C4   O1   C1   C2    180.00   0.0  0
 32A  CONST_09  C6   C4   C8   C5    180.00   0.0  0
 32A  CONST_10  H8   C8   C5   C1    180.00   0.0  0
 32A  CONST_11  H5   C5   C8   C4    180.00   0.0  0
 32A  CONST_12  N2   N1   C2   C1    180.00   0.0  0
 32A  CONST_13  HN1  N1   C2   C1      0.00   0.0  0
 32A  CONST_14  O2   C2   N1   N2      0.00   0.0  0
 32A  CONST_15  N3   C3   N2   N1      0.00   0.0  0
 32A  CONST_16  S1   C3   N2   N1    180.00   0.0  0
 32A  CONST_17  C10  N3   C3   N2    180.00   0.0  0
 32A  CONST_18  S1   C3   N3   C10     0.00   0.0  0
 32A  CONST_19  HN3  N3   C3   N2      0.00   0.0  0
 32A  CONST_20  HN2  N2   C3   N3    180.00   0.0  0
 32A  Var_01    N1   C2   C1   C5   -179.38  30.0  2
 32A  Var_02    C3   N2   N1   C2    -86.70  30.0  2
 32A  Var_03    C11  C9   C7   C6     11.23  30.0  3
 32A  Var_04    C12  C11  C9   C7   -179.39  30.0  3
 32A  Var_05    C13  C12  C11  C9    179.92  30.0  3
 32A  Var_06    H10  C10  N3   C3    -62.92  30.0  3
 32A  Var_07    H13  C13  C12  C11   -60.27  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 32A  plan-1  C1   0.020
 32A  plan-1  C2   0.020
 32A  plan-1  C4   0.020
 32A  plan-1  C5   0.020
 32A  plan-1  C6   0.020
 32A  plan-1  C7   0.020
 32A  plan-1  C8   0.020
 32A  plan-1  O1   0.020
 32A  plan-1  H5   0.020
 32A  plan-1  H8   0.020
 32A  plan-2  C1   0.020
 32A  plan-2  C2   0.020
 32A  plan-2  N1   0.020
 32A  plan-2  N2   0.020
 32A  plan-2  O2   0.020
 32A  plan-2  HN1  0.020
 32A  plan-3  C3   0.020
 32A  plan-3  N1   0.020
 32A  plan-3  N2   0.020
 32A  plan-3  N3   0.020
 32A  plan-3  C10  0.020
 32A  plan-3  S1   0.020
 32A  plan-3  HN2  0.020
 32A  plan-3  HN3  0.020

