# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:58:57 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: diethyl propane-1,3-diylbiscarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)NCCCNC(=O)OCC
#
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
 S10  S10  'diethyl propane-1,3-diylbiscarbamate'  ligand  33  15  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S10
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
 S10  O15   O  O     0  -0.525   3.8536  -1.3787   0.8393
 S10  C10   C  C     0   0.748   3.6324  -0.3631   0.2093
 S10  O11   O  O2    0  -0.485   4.5736   0.5215  -0.1349
 S10  C12   C  CH2   0  -0.169   5.9197   0.2396   0.2622
 S10  C13   C  CH3   0  -0.690   6.7941   1.3531  -0.2627
 S10  N9    N  NH1   0  -0.666   2.4211   0.0349  -0.2204
 S10  C8    C  CH2   0  -0.251   1.2384  -0.7854  -0.0919
 S10  C7    C  CH2   0  -0.484  -0.0102   0.0786  -0.0025
 S10  C6    C  CH2   0  -0.253  -1.2579  -0.7863   0.0922
 S10  N5    N  NH1   0  -0.665  -2.4411   0.0302   0.2365
 S10  C4    C  C     0   0.748  -3.6455  -0.3354  -0.2384
 S10  O14   O  O     0  -0.526  -3.8625  -1.3172  -0.9214
 S10  O3    O  O2    0  -0.485  -4.5860   0.5406   0.1288
 S10  C2    C  CH2   0  -0.170  -5.9297   0.2814  -0.2904
 S10  C1    C  CH3   0  -0.690  -6.8058   1.3687   0.2842
 S10  H121  H  HCH2  0   0.229   6.2363  -0.7226  -0.1455
 S10  H122  H  HCH2  0   0.229   5.9845   0.1795   1.3508
 S10  H131  H  HCH3  0   0.235   6.4986   2.3211   0.1421
 S10  H132  H  HCH3  0   0.238   7.8259   1.1685   0.0345
 S10  H133  H  HCH3  0   0.234   6.7636   1.4073  -1.3510
 S10  H9    H  HNH1  0   0.397   2.3734   0.8329  -0.8348
 S10  H8C1  H  HCH2  0   0.232   1.1502  -1.4774  -0.9369
 S10  H8C2  H  HCH2  0   0.246   1.3303  -1.3932   0.8081
 S10  H7C1  H  HCH2  0   0.242   0.0651   0.7298   0.8731
 S10  H7C2  H  HCH2  0   0.242  -0.0858   0.7256  -0.8812
 S10  H6C1  H  HCH2  0   0.247  -1.3579  -1.3901  -0.8094
 S10  H6C2  H  HCH2  0   0.233  -1.1626  -1.4819   0.9333
 S10  H5    H  HNH1  0   0.397  -2.4013   0.7988   0.8879
 S10  H2C1  H  HCH2  0   0.229  -5.9880   0.2761  -1.3811
 S10  H2C2  H  HCH2  0   0.229  -6.2512  -0.6990   0.0671
 S10  H1C1  H  HCH3  0   0.238  -7.8379   1.1944  -0.0186
 S10  H1C2  H  HCH3  0   0.234  -6.7739   1.3745   1.3739
 S10  H1C3  H  HCH3  0   0.235  -6.5141   2.3545  -0.0779

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
 S10  O15  C10   double  1.215  0.020  1.215
 S10  C10  O11   single  1.337  0.020  1.337
 S10  C10  N9    single  1.345  0.020  1.345
 S10  O11  C12   single  1.431  0.020  1.431
 S10  C12  C13   single  1.510  0.020  1.510
 S10  C12  H121  single  0.970  0.020  1.090
 S10  C12  H122  single  0.970  0.020  1.090
 S10  C13  H131  single  0.970  0.020  1.090
 S10  C13  H132  single  0.970  0.020  1.090
 S10  C13  H133  single  0.970  0.020  1.090
 S10  N9   C8    single  1.445  0.020  1.445
 S10  N9   H9    single  0.860  0.020  1.020
 S10  C8   C7    single  1.521  0.020  1.521
 S10  C8   H8C1  single  0.970  0.020  1.090
 S10  C8   H8C2  single  0.970  0.020  1.090
 S10  C7   C6    single  1.521  0.020  1.521
 S10  C7   H7C1  single  0.970  0.020  1.090
 S10  C7   H7C2  single  0.970  0.020  1.090
 S10  C6   N5    single  1.445  0.020  1.445
 S10  C6   H6C1  single  0.970  0.020  1.090
 S10  C6   H6C2  single  0.970  0.020  1.090
 S10  N5   C4    single  1.345  0.020  1.345
 S10  N5   H5    single  0.860  0.020  1.020
 S10  C4   O14   double  1.216  0.020  1.216
 S10  C4   O3    single  1.337  0.020  1.337
 S10  O3   C2    single  1.431  0.020  1.431
 S10  C2   C1    single  1.510  0.020  1.510
 S10  C2   H2C1  single  0.970  0.020  1.090
 S10  C2   H2C2  single  0.970  0.020  1.090
 S10  C1   H1C1  single  0.970  0.020  1.090
 S10  C1   H1C2  single  0.970  0.020  1.090
 S10  C1   H1C3  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
 S10  N9    C10  O11   110.85  3.000
 S10  N9    C10  O15   125.21  3.000
 S10  O11   C10  O15   123.94  3.000
 S10  C12   O11  C10   117.41  3.000
 S10  H122  C12  H121  107.85  3.000
 S10  H122  C12  C13   110.65  3.000
 S10  H121  C12  C13   110.62  3.000
 S10  H122  C12  O11   110.07  3.000
 S10  H121  C12  O11   110.04  3.000
 S10  C13   C12  O11   107.63  3.000
 S10  H133  C13  H132  107.89  3.000
 S10  H133  C13  H131  108.61  3.000
 S10  H132  C13  H131  107.81  3.000
 S10  H133  C13  C12   111.57  3.000
 S10  H132  C13  C12   109.19  3.000
 S10  H131  C13  C12   111.64  3.000
 S10  H9    N9   C8    117.69  3.000
 S10  H9    N9   C10   118.12  3.000
 S10  C8    N9   C10   122.72  3.000
 S10  H8C2  C8   H8C1  106.95  3.000
 S10  H8C2  C8   C7    109.72  3.000
 S10  H8C1  C8   C7    109.75  3.000
 S10  H8C2  C8   N9    108.72  3.000
 S10  H8C1  C8   N9    110.85  3.000
 S10  C7    C8   N9    110.77  3.000
 S10  H7C2  C7   H7C1  107.19  3.000
 S10  H7C2  C7   C6    109.24  3.000
 S10  H7C1  C7   C6    110.19  3.000
 S10  H7C2  C7   C8    110.22  3.000
 S10  H7C1  C7   C8    109.20  3.000
 S10  C6    C7   C8    110.73  3.000
 S10  H6C2  C6   H6C1  106.94  3.000
 S10  H6C2  C6   N5    110.69  3.000
 S10  H6C1  C6   N5    108.70  3.000
 S10  H6C2  C6   C7    109.72  3.000
 S10  H6C1  C6   C7    109.81  3.000
 S10  N5    C6   C7    110.89  3.000
 S10  H5    N5   C4    118.07  3.000
 S10  H5    N5   C6    117.59  3.000
 S10  C4    N5   C6    122.97  3.000
 S10  O3    C4   O14   123.92  3.000
 S10  O3    C4   N5    110.78  3.000
 S10  O14   C4   N5    125.29  3.000
 S10  C2    O3   C4    117.48  3.000
 S10  H2C2  C2   H2C1  107.87  3.000
 S10  H2C2  C2   C1    110.56  3.000
 S10  H2C1  C2   C1    110.64  3.000
 S10  H2C2  C2   O3    110.06  3.000
 S10  H2C1  C2   O3    110.09  3.000
 S10  C1    C2   O3    107.63  3.000
 S10  H1C3  C1   H1C2  108.63  3.000
 S10  H1C3  C1   H1C1  107.80  3.000
 S10  H1C2  C1   H1C1  107.84  3.000
 S10  H1C3  C1   C2    111.69  3.000
 S10  H1C2  C1   C2    111.55  3.000
 S10  H1C1  C1   C2    109.19  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
 S10  Var_01  C8    N9   C10  O15    -6.42  30.0  2
 S10  Var_02  C13   C12  O11  C10   178.72  30.0  3
 S10  Var_03  C7    C8   N9   C10   152.32  30.0  3
 S10  Var_04  N9    C10  O11  C12   179.58  30.0  1
 S10  Var_05  C6    C7   C8   N9    178.36  30.0  3
 S10  Var_06  N5    C6   C7   C8    177.48  30.0  3
 S10  Var_07  C4    N5   C6   C7    149.15  30.0  3
 S10  Var_08  O14   C4   N5   C6     -6.11  30.0  2
 S10  Var_09  C1    C2   O3   C4    177.90  30.0  3
 S10  Var_10  H131  C13  C12  O11    60.34  30.0  3
 S10  Var_11  H1C1  C1   C2   O3   -179.89  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
 S10  plan-1  O15  0.020
 S10  plan-1  C10  0.020
 S10  plan-1  O11  0.020
 S10  plan-1  N9   0.020
 S10  plan-2  N5   0.020
 S10  plan-2  C4   0.020
 S10  plan-2  O14  0.020
 S10  plan-2  O3   0.020

