# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:04:47 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: dimethyl N',N'''-tetradecane-1,14-diylbis(imidothiocarbamate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC
#
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
 NTU  NTU  'dimethyl N',N'''-tetradecane-1,14-diylbis(imidothiocarbamate)'  ligand  62  24  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTU
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
 NTU  C2'   C  CH3   0  -0.789  27.6351  11.4981   9.4835
 NTU  S1'   S  S2    0  -0.017  28.0416  11.8015   7.7476
 NTU  N1    N  N     0  -0.411  27.7500  14.0930   6.3871
 NTU  N2    N  NH2   0  -0.794  27.6303  14.2869   8.6769
 NTU  C1'   C  C     0   0.267  27.8014  13.5546   7.5322
 NTU  C1    C  CH2   0  -0.318  27.7977  13.3003   5.1838
 NTU  C2    C  CH2   0  -0.422  27.2141  14.0632   4.0028
 NTU  C3    C  CH2   0  -0.408  25.7489  14.4331   4.1907
 NTU  C4    C  CH2   0  -0.411  25.1289  15.0739   2.9554
 NTU  C5    C  CH2   0  -0.411  23.6725  15.4754   3.1534
 NTU  C6    C  CH2   0  -0.411  23.0363  16.0741   1.9048
 NTU  C7    C  CH2   0  -0.411  21.5807  16.4765   2.1066
 NTU  C8    C  CH2   0  -0.411  20.9355  17.0639   0.8572
 NTU  C9    C  CH2   0  -0.411  19.4769  17.4525   1.0644
 NTU  C10   C  CH2   0  -0.411  18.8230  18.0481  -0.1765
 NTU  C11   C  CH2   0  -0.412  17.3591  18.4124   0.0388
 NTU  C12   C  CH2   0  -0.410  16.7006  19.0369  -1.1848
 NTU  C13   C  CH2   0  -0.422  15.2271  19.3551  -0.9672
 NTU  C14   C  CH2   0  -0.319  14.5801  20.0703  -2.1440
 NTU  C4'   C  CH3   0  -0.797  13.7322  22.7996  -5.8340
 NTU  S2'   S  S2    0  -0.012  13.6627  21.5528  -4.5269
 NTU  N3    N  N     0  -0.414  15.1693  21.3749  -2.3273
 NTU  N4    N  NH2   0  -0.797  15.4878  23.2834  -3.5716
 NTU  C3'   C  C     0   0.269  14.8638  22.0896  -3.3278
 NTU  H2'1  H  HCH3  0   0.292  27.6466  10.4164   9.6026
 NTU  H2'2  H  HCH3  0   0.283  26.6428  11.8676   9.7286
 NTU  H2'3  H  HCH3  0   0.272  28.3733  11.9207  10.1617
 NTU  HN21  H  HNH2  0   0.393  28.1708  14.0223   9.4849
 NTU  HN22  H  HNH2  0   0.385  27.6431  15.2839   8.5177
 NTU  H11   H  HCH2  0   0.206  27.2504  12.3517   5.2886
 NTU  H12   H  HCH2  0   0.229  28.8346  13.0263   4.9518
 NTU  H21   H  HCH2  0   0.213  27.3242  13.4400   3.1099
 NTU  H22   H  HCH2  0   0.210  27.8030  14.9681   3.8225
 NTU  H31   H  HCH2  0   0.202  25.1807  13.5333   4.4538
 NTU  H32   H  HCH2  0   0.210  25.6546  15.1118   5.0436
 NTU  H41   H  HCH2  0   0.205  25.2001  14.3768   2.1130
 NTU  H42   H  HCH2  0   0.205  25.7115  15.9565   2.6682
 NTU  H51   H  HCH2  0   0.206  23.6037  16.1951   3.9766
 NTU  H52   H  HCH2  0   0.205  23.0949  14.5989   3.4680
 NTU  H61   H  HCH2  0   0.205  23.1014  15.3510   1.0842
 NTU  H62   H  HCH2  0   0.206  23.6142  16.9487   1.5854
 NTU  H71   H  HCH2  0   0.205  21.0060  15.6025   2.4332
 NTU  H72   H  HCH2  0   0.206  21.5159  17.2043   2.9231
 NTU  H81   H  HCH2  0   0.205  21.0047  16.3389   0.0386
 NTU  H82   H  HCH2  0   0.206  21.5043  17.9429   0.5337
 NTU  H91   H  HCH2  0   0.205  18.9103  16.5704   1.3836
 NTU  H92   H  HCH2  0   0.205  19.4078  18.1713   1.8885
 NTU  H101  H  HCH2  0   0.205  18.9016  17.3366  -1.0060
 NTU  H102  H  HCH2  0   0.206  19.3787  18.9400  -0.4869
 NTU  H111  H  HCH2  0   0.205  17.2806  19.1070   0.8826
 NTU  H112  H  HCH2  0   0.205  16.8047  17.5142   0.3335
 NTU  H121  H  HCH2  0   0.211  17.2325  19.9533  -1.4579
 NTU  H122  H  HCH2  0   0.203  16.7992  18.3581  -2.0396
 NTU  H131  H  HCH2  0   0.208  15.1106  19.9746  -0.0718
 NTU  H132  H  HCH2  0   0.215  14.6784  18.4283  -0.7739
 NTU  H141  H  HCH2  0   0.225  13.5010  20.1530  -1.9570
 NTU  H142  H  HCH2  0   0.209  14.6822  19.4454  -3.0436
 NTU  H4'1  H  HCH3  0   0.275  13.3350  23.7590  -5.5084
 NTU  H4'2  H  HCH3  0   0.295  13.0979  22.4247  -6.6348
 NTU  H4'3  H  HCH3  0   0.283  14.7424  22.9192  -6.2179
 NTU  HN41  H  HNH2  0   0.396  14.9455  24.0224  -3.9885
 NTU  HN42  H  HNH2  0   0.385  16.0438  23.6078  -2.7939

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
 NTU  C2'  S1'   single  1.808  0.020  1.808
 NTU  C2'  H2'1  single  0.970  0.020  1.090
 NTU  C2'  H2'2  single  0.970  0.020  1.090
 NTU  C2'  H2'3  single  0.970  0.020  1.090
 NTU  S1'  C1'   single  1.783  0.020  1.783
 NTU  N1   C1'   double  1.266  0.020  1.266
 NTU  N1   C1    single  1.442  0.020  1.442
 NTU  N2   C1'   single  1.370  0.020  1.370
 NTU  N2   HN21  single  0.890  0.020  1.040
 NTU  N2   HN22  single  0.890  0.020  1.040
 NTU  C1   C2    single  1.522  0.020  1.522
 NTU  C1   H11   single  0.970  0.020  1.090
 NTU  C1   H12   single  0.970  0.020  1.090
 NTU  C2   C3    single  1.523  0.020  1.523
 NTU  C2   H21   single  0.970  0.020  1.090
 NTU  C2   H22   single  0.970  0.020  1.090
 NTU  C3   C4    single  1.523  0.020  1.523
 NTU  C3   H31   single  0.970  0.020  1.090
 NTU  C3   H32   single  0.970  0.020  1.090
 NTU  C4   C5    single  1.524  0.020  1.524
 NTU  C4   H41   single  0.970  0.020  1.090
 NTU  C4   H42   single  0.970  0.020  1.090
 NTU  C5   C6    single  1.524  0.020  1.524
 NTU  C5   H51   single  0.970  0.020  1.090
 NTU  C5   H52   single  0.970  0.020  1.090
 NTU  C6   C7    single  1.524  0.020  1.524
 NTU  C6   H61   single  0.970  0.020  1.090
 NTU  C6   H62   single  0.970  0.020  1.090
 NTU  C7   C8    single  1.524  0.020  1.524
 NTU  C7   H71   single  0.970  0.020  1.090
 NTU  C7   H72   single  0.970  0.020  1.090
 NTU  C8   C9    single  1.524  0.020  1.524
 NTU  C8   H81   single  0.970  0.020  1.090
 NTU  C8   H82   single  0.970  0.020  1.090
 NTU  C9   C10   single  1.524  0.020  1.524
 NTU  C9   H91   single  0.970  0.020  1.090
 NTU  C9   H92   single  0.970  0.020  1.090
 NTU  C10  C11   single  1.524  0.020  1.524
 NTU  C10  H101  single  0.970  0.020  1.090
 NTU  C10  H102  single  0.970  0.020  1.090
 NTU  C11  C12   single  1.523  0.020  1.523
 NTU  C11  H111  single  0.970  0.020  1.090
 NTU  C11  H112  single  0.970  0.020  1.090
 NTU  C12  C13   single  1.523  0.020  1.523
 NTU  C12  H121  single  0.970  0.020  1.090
 NTU  C12  H122  single  0.970  0.020  1.090
 NTU  C13  C14   single  1.522  0.020  1.522
 NTU  C13  H131  single  0.970  0.020  1.090
 NTU  C13  H132  single  0.970  0.020  1.090
 NTU  C14  N3    single  1.443  0.020  1.443
 NTU  C14  H141  single  0.970  0.020  1.090
 NTU  C14  H142  single  0.970  0.020  1.090
 NTU  C4'  S2'   single  1.808  0.020  1.808
 NTU  C4'  H4'1  single  0.970  0.020  1.090
 NTU  C4'  H4'2  single  0.970  0.020  1.090
 NTU  C4'  H4'3  single  0.970  0.020  1.090
 NTU  S2'  C3'   single  1.780  0.020  1.780
 NTU  N3   C3'   double  1.267  0.020  1.267
 NTU  N4   C3'   single  1.369  0.020  1.369
 NTU  N4   HN41  single  0.890  0.020  1.040
 NTU  N4   HN42  single  0.890  0.020  1.040

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
 NTU  H2'3  C2'  H2'2  110.30  3.000
 NTU  H2'3  C2'  H2'1  108.10  3.000
 NTU  H2'2  C2'  H2'1  108.84  3.000
 NTU  H2'3  C2'  S1'   112.38  3.000
 NTU  H2'2  C2'  S1'   111.39  3.000
 NTU  H2'1  C2'  S1'   105.63  3.000
 NTU  C1'   S1'  C2'   104.52  3.000
 NTU  C1    N1   C1'   121.31  3.000
 NTU  HN22  N2   HN21  112.27  3.000
 NTU  HN22  N2   C1'   113.25  3.000
 NTU  HN21  N2   C1'   117.57  3.000
 NTU  N2    C1'  N1    121.56  3.000
 NTU  N2    C1'  S1'   116.21  3.000
 NTU  N1    C1'  S1'   122.20  3.000
 NTU  H12   C1   H11   105.96  3.000
 NTU  H12   C1   C2    108.87  3.000
 NTU  H11   C1   C2    108.38  3.000
 NTU  H12   C1   N1    110.18  3.000
 NTU  H11   C1   N1    112.21  3.000
 NTU  C2    C1   N1    111.05  3.000
 NTU  H22   C2   H21   106.39  3.000
 NTU  H22   C2   C3    109.70  3.000
 NTU  H21   C2   C3    109.62  3.000
 NTU  H22   C2   C1    109.63  3.000
 NTU  H21   C2   C1    108.00  3.000
 NTU  C3    C2   C1    113.26  3.000
 NTU  H32   C3   H31   106.10  3.000
 NTU  H32   C3   C4    109.64  3.000
 NTU  H31   C3   C4    109.20  3.000
 NTU  H32   C3   C2    109.26  3.000
 NTU  H31   C3   C2    109.20  3.000
 NTU  C4    C3   C2    113.19  3.000
 NTU  H42   C4   H41   106.04  3.000
 NTU  H42   C4   C5    109.26  3.000
 NTU  H41   C4   C5    109.25  3.000
 NTU  H42   C4   C3    109.57  3.000
 NTU  H41   C4   C3    109.23  3.000
 NTU  C5    C4   C3    113.23  3.000
 NTU  H52   C5   H51   106.06  3.000
 NTU  H52   C5   C6    109.23  3.000
 NTU  H51   C5   C6    109.35  3.000
 NTU  H52   C5   C4    109.29  3.000
 NTU  H51   C5   C4    109.32  3.000
 NTU  C6    C5   C4    113.34  3.000
 NTU  H62   C6   H61   106.09  3.000
 NTU  H62   C6   C7    109.37  3.000
 NTU  H61   C6   C7    109.29  3.000
 NTU  H62   C6   C5    109.40  3.000
 NTU  H61   C6   C5    109.24  3.000
 NTU  C7    C6   C5    113.21  3.000
 NTU  H72   C7   H71   106.06  3.000
 NTU  H72   C7   C8    109.26  3.000
 NTU  H71   C7   C8    109.25  3.000
 NTU  H72   C7   C6    109.31  3.000
 NTU  H71   C7   C6    109.26  3.000
 NTU  C8    C7   C6    113.43  3.000
 NTU  H82   C8   H81   106.11  3.000
 NTU  H82   C8   C9    109.42  3.000
 NTU  H81   C8   C9    109.32  3.000
 NTU  H82   C8   C7    109.35  3.000
 NTU  H81   C8   C7    109.31  3.000
 NTU  C9    C8   C7    113.09  3.000
 NTU  H92   C9   H91   106.05  3.000
 NTU  H92   C9   C10   109.21  3.000
 NTU  H91   C9   C10   109.27  3.000
 NTU  H92   C9   C8    109.27  3.000
 NTU  H91   C9   C8    109.22  3.000
 NTU  C10   C9   C8    113.56  3.000
 NTU  H102  C10  H101  106.12  3.000
 NTU  H102  C10  C11   109.43  3.000
 NTU  H101  C10  C11   109.33  3.000
 NTU  H102  C10  C9    109.34  3.000
 NTU  H101  C10  C9    109.38  3.000
 NTU  C11   C10  C9    112.99  3.000
 NTU  H112  C11  H111  106.03  3.000
 NTU  H112  C11  C12   109.47  3.000
 NTU  H111  C11  C12   109.13  3.000
 NTU  H112  C11  C10   109.15  3.000
 NTU  H111  C11  C10   109.22  3.000
 NTU  C12   C11  C10   113.57  3.000
 NTU  H122  C12  H121  106.28  3.000
 NTU  H122  C12  C13   109.14  3.000
 NTU  H121  C12  C13   109.33  3.000
 NTU  H122  C12  C11   109.48  3.000
 NTU  H121  C12  C11   109.49  3.000
 NTU  C13   C12  C11   112.90  3.000
 NTU  H132  C13  H131  106.34  3.000
 NTU  H132  C13  C14   108.75  3.000
 NTU  H131  C13  C14   108.74  3.000
 NTU  H132  C13  C12   109.48  3.000
 NTU  H131  C13  C12   109.75  3.000
 NTU  C14   C13  C12   113.52  3.000
 NTU  H142  C14  H141  105.85  3.000
 NTU  H142  C14  N3    111.83  3.000
 NTU  H141  C14  N3    110.77  3.000
 NTU  H142  C14  C13   109.03  3.000
 NTU  H141  C14  C13   108.75  3.000
 NTU  N3    C14  C13   110.46  3.000
 NTU  H4'3  C4'  H4'2  108.64  3.000
 NTU  H4'3  C4'  H4'1  110.35  3.000
 NTU  H4'2  C4'  H4'1  108.12  3.000
 NTU  H4'3  C4'  S2'   111.53  3.000
 NTU  H4'2  C4'  S2'   105.79  3.000
 NTU  H4'1  C4'  S2'   112.19  3.000
 NTU  C3'   S2'  C4'   104.66  3.000
 NTU  C3'   N3   C14   120.78  3.000
 NTU  HN42  N4   HN41  112.31  3.000
 NTU  HN42  N4   C3'   113.21  3.000
 NTU  HN41  N4   C3'   117.92  3.000
 NTU  N4    C3'  N3    121.51  3.000
 NTU  N4    C3'  S2'   116.78  3.000
 NTU  N3    C3'  S2'   121.64  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
 NTU  CONST_01  C1    N1   C1'  S1'     0.00   0.0  0
 NTU  CONST_02  C1    N1   C1'  N2    180.00   0.0  0
 NTU  CONST_03  S2'   C3'  N3   C14     0.00   0.0  0
 NTU  CONST_04  N4    C3'  N3   C14   180.00   0.0  0
 NTU  CONST_06  HN22  N2   C1'  S1'   180.00   0.0  0
 NTU  CONST_08  HN42  N4   C3'  S2'   180.00   0.0  0
 NTU  Var_01    N1    C1'  S1'  C2'  -166.49  30.0  3
 NTU  Var_02    C3    C2   C1   N1    -61.41  30.0  3
 NTU  Var_03    C2    C1   N1   C1'   158.81  30.0  3
 NTU  Var_04    C4    C3   C2   C1   -174.32  30.0  3
 NTU  Var_05    C5    C4   C3   C2   -178.60  30.0  3
 NTU  Var_06    C6    C5   C4   C3   -178.08  30.0  3
 NTU  Var_07    C7    C6   C5   C4   -179.91  30.0  3
 NTU  Var_08    C8    C7   C6   C5   -179.46  30.0  3
 NTU  Var_09    C9    C8   C7   C6    179.51  30.0  3
 NTU  Var_10    C10   C9   C8   C7    179.69  30.0  3
 NTU  Var_11    C11   C10  C9   C8    179.12  30.0  3
 NTU  Var_12    C12   C11  C10  C9    178.75  30.0  3
 NTU  Var_13    C13   C12  C11  C10   178.22  30.0  3
 NTU  Var_14    C14   C13  C12  C11   175.85  30.0  3
 NTU  Var_15    N3    C14  C13  C12   -64.95  30.0  3
 NTU  Var_16    N3    C3'  S2'  C4'  -173.30  30.0  3
 NTU  Var_17    H2'1  C2'  S1'  C1'   172.66  30.0  3
 NTU  Var_18    H4'1  C4'  S2'  C3'   -69.29  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
 NTU  plan-1  S1'   0.020
 NTU  plan-1  N1    0.020
 NTU  plan-1  N2    0.020
 NTU  plan-1  C1'   0.020
 NTU  plan-1  C1    0.020
 NTU  plan-1  HN21  0.020
 NTU  plan-1  HN22  0.020
 NTU  plan-2  C14   0.020
 NTU  plan-2  S2'   0.020
 NTU  plan-2  N3    0.020
 NTU  plan-2  N4    0.020
 NTU  plan-2  C3'   0.020
 NTU  plan-2  HN41  0.020
 NTU  plan-2  HN42  0.020

