# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:17:20 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(2-formyl-4,5-dimethoxyphenyl)-2-methoxyprop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=C)C(=O)Nc1cc(OC)c(OC)cc1C=O
#
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
 DPA  DPA  N-(2-formyl-4,5-dimethoxyphenyl)-2-methoxyprop-2-enamide  ligand  34  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DPA
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
 DPA  C1    C  C1    0   0.118  -2.7392  -0.4401  -0.4610
 DPA  C2    C  CR6   0  -0.061  -1.3823  -0.1485  -0.9305
 DPA  C3    C  CR16  0  -0.431  -1.0931  -0.2620  -2.3002
 DPA  C4    C  CR6   0   0.331   0.1787  -0.0549  -2.7786
 DPA  C5    C  CR6   0   0.340   1.2107   0.2889  -1.8689
 DPA  C6    C  CR16  0  -0.413   0.9234   0.4245  -0.5218
 DPA  C7    C  CR6   0   0.349  -0.3688   0.2096  -0.0480
 DPA  C8    C  C     0   0.490  -0.0257  -0.3288   2.2966
 DPA  C9    C  C     0   0.276  -0.3284   0.1162   3.6985
 DPA  C10   C  C2    0  -0.661  -0.4916   1.3994   4.0264
 DPA  C11   C  CH3   0  -0.441  -0.4231  -0.5103  -5.0181
 DPA  C12   C  CH3   0  -0.444   3.4945   0.8318  -1.5691
 DPA  C13   C  CH3   0  -0.433  -0.4966  -0.6819   5.9032
 DPA  N7    N  NH1   0  -0.766  -0.6312   0.3962   1.3261
 DPA  O1    O  O     0  -0.392  -3.6642  -0.7215  -1.1923
 DPA  O4    O  O2    0  -0.459   0.5541  -0.1450  -4.0628
 DPA  O5    O  O2    0  -0.449   2.4130   0.4752  -2.4130
 DPA  O8    O  O     0  -0.447   0.7063  -1.2722   2.0763
 DPA  O9    O  O2    0  -0.453  -0.3279  -0.9371   4.5227
 DPA  H1    H  H     0   0.193  -2.8852  -0.4061   0.6295
 DPA  H3    H  HCR6  0   0.293  -1.8996  -0.5290  -2.9703
 DPA  H6    H  HCR6  0   0.298   1.6919   0.7202   0.1790
 DPA  H101  H  H     0   0.267  -0.4284   2.1688   3.2716
 DPA  H102  H  H     0   0.282  -0.6624   1.7346   5.0393
 DPA  H111  H  HCH3  0   0.264   0.0798  -0.5254  -5.9816
 DPA  H112  H  HCH3  0   0.232  -0.8351  -1.5028  -4.8190
 DPA  H113  H  HCH3  0   0.232  -1.2431   0.2111  -5.0586
 DPA  H121  H  HCH3  0   0.268   4.3667   0.9188  -2.2110
 DPA  H122  H  HCH3  0   0.238   3.3210   1.7899  -1.0742
 DPA  H123  H  HCH3  0   0.237   3.6857   0.0672  -0.8129
 DPA  H131  H  HCH3  0   0.260  -0.4482  -1.6439   6.4067
 DPA  H132  H  HCH3  0   0.231   0.2947  -0.0344   6.2900
 DPA  H133  H  HCH3  0   0.231  -1.4641  -0.2184   6.1128
 DPA  HN7   H  HNH1  0   0.421  -1.3220   1.0810   1.5921

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
 DPA  C1   C2    single    1.465  0.020  1.465
 DPA  C1   O1    double    1.212  0.020  1.212
 DPA  C1   H1    single    0.930  0.020  1.080
 DPA  C2   C3    aromatic  1.404  0.020  1.404
 DPA  C2   C7    aromatic  1.391  0.020  1.391
 DPA  C3   C4    aromatic  1.375  0.020  1.375
 DPA  C3   H3    single    0.930  0.020  1.080
 DPA  C4   C5    aromatic  1.418  0.020  1.418
 DPA  C4   O4    single    1.341  0.020  1.341
 DPA  C5   C6    aromatic  1.384  0.020  1.384
 DPA  C5   O5    single    1.333  0.020  1.333
 DPA  C6   C7    aromatic  1.393  0.020  1.393
 DPA  C6   H6    single    0.930  0.020  1.080
 DPA  C7   N7    single    1.411  0.020  1.411
 DPA  C8   C9    single    1.502  0.020  1.502
 DPA  C8   N7    single    1.354  0.020  1.354
 DPA  C8   O8    double    1.214  0.020  1.214
 DPA  C9   C10   double    1.334  0.020  1.334
 DPA  C9   O9    single    1.338  0.020  1.338
 DPA  C10  H101  single    0.930  0.020  1.080
 DPA  C10  H102  single    0.930  0.020  1.080
 DPA  C11  O4    single    1.415  0.020  1.415
 DPA  C11  H111  single    0.970  0.020  1.090
 DPA  C11  H112  single    0.970  0.020  1.090
 DPA  C11  H113  single    0.970  0.020  1.090
 DPA  C12  O5    single    1.417  0.020  1.417
 DPA  C12  H121  single    0.970  0.020  1.090
 DPA  C12  H122  single    0.970  0.020  1.090
 DPA  C12  H123  single    0.970  0.020  1.090
 DPA  C13  O9    single    1.414  0.020  1.414
 DPA  C13  H131  single    0.970  0.020  1.090
 DPA  C13  H132  single    0.970  0.020  1.090
 DPA  C13  H133  single    0.970  0.020  1.090
 DPA  N7   HN7   single    0.860  0.020  1.020

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
 DPA  H1    C1   O1    120.24  3.000
 DPA  H1    C1   C2    115.73  3.000
 DPA  O1    C1   C2    124.02  3.000
 DPA  C7    C2   C3    119.31  3.000
 DPA  C7    C2   C1    121.52  3.000
 DPA  C3    C2   C1    119.15  3.000
 DPA  H3    C3   C4    120.75  3.000
 DPA  H3    C3   C2    118.06  3.000
 DPA  C4    C3   C2    121.18  3.000
 DPA  O4    C4   C5    115.27  3.000
 DPA  O4    C4   C3    125.60  3.000
 DPA  C5    C4   C3    119.12  3.000
 DPA  O5    C5   C6    124.81  3.000
 DPA  O5    C5   C4    115.38  3.000
 DPA  C6    C5   C4    119.80  3.000
 DPA  H6    C6   C7    118.76  3.000
 DPA  H6    C6   C5    120.67  3.000
 DPA  C7    C6   C5    120.56  3.000
 DPA  N7    C7   C6    118.90  3.000
 DPA  N7    C7   C2    121.09  3.000
 DPA  C6    C7   C2    120.00  3.000
 DPA  O8    C8   N7    123.74  3.000
 DPA  O8    C8   C9    121.41  3.000
 DPA  N7    C8   C9    114.85  3.000
 DPA  O9    C9   C10   127.30  3.000
 DPA  O9    C9   C8    109.99  3.000
 DPA  C10   C9   C8    122.62  3.000
 DPA  H102  C10  H101  116.33  3.000
 DPA  H102  C10  C9    123.23  3.000
 DPA  H101  C10  C9    120.42  3.000
 DPA  H113  C11  H112  108.86  3.000
 DPA  H113  C11  H111  108.88  3.000
 DPA  H112  C11  H111  108.86  3.000
 DPA  H113  C11  O4    111.89  3.000
 DPA  H112  C11  O4    111.83  3.000
 DPA  H111  C11  O4    106.42  3.000
 DPA  H123  C12  H122  109.15  3.000
 DPA  H123  C12  H121  108.94  3.000
 DPA  H122  C12  H121  108.97  3.000
 DPA  H123  C12  O5    111.69  3.000
 DPA  H122  C12  O5    111.67  3.000
 DPA  H121  C12  O5    106.32  3.000
 DPA  H133  C13  H132  108.76  3.000
 DPA  H133  C13  H131  109.02  3.000
 DPA  H132  C13  H131  109.15  3.000
 DPA  H133  C13  O9    111.68  3.000
 DPA  H132  C13  O9    111.47  3.000
 DPA  H131  C13  O9    106.69  3.000
 DPA  HN7   N7   C8    118.73  3.000
 DPA  HN7   N7   C7    118.30  3.000
 DPA  C8    N7   C7    122.94  3.000
 DPA  C11   O4   C4    118.08  3.000
 DPA  C12   O5   C5    118.72  3.000
 DPA  C13   O9   C9    117.35  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
 DPA  CONST_01  C5    C4   C3  C2      0.00   0.0  0
 DPA  CONST_02  C5    C6   C7  C2      0.00   0.0  0
 DPA  CONST_03  C6    C7   C2  C3      0.00   0.0  0
 DPA  CONST_04  C6    C5   C4  C3      0.00   0.0  0
 DPA  CONST_05  C7    C2   C3  C4      0.00   0.0  0
 DPA  CONST_06  C7    C6   C5  C4      0.00   0.0  0
 DPA  CONST_07  C4    C3   C2  C1    180.00   0.0  0
 DPA  CONST_08  C6    C7   C2  C1    180.00   0.0  0
 DPA  CONST_09  O4    C4   C3  C2    180.00   0.0  0
 DPA  CONST_10  N7    C7   C2  C3    180.00   0.0  0
 DPA  CONST_11  O5    C5   C4  C3    180.00   0.0  0
 DPA  CONST_12  N7    C7   C6  C5    180.00   0.0  0
 DPA  CONST_13  O4    C4   C5  C6    180.00   0.0  0
 DPA  CONST_14  O5    C5   C6  C7    180.00   0.0  0
 DPA  CONST_15  H6    C6   C7  C2    180.00   0.0  0
 DPA  CONST_16  H3    C3   C4  C5    180.00   0.0  0
 DPA  CONST_20  C9    C8   N7  C7    180.00   0.0  0
 DPA  CONST_21  O8    C8   N7  C7      0.00   0.0  0
 DPA  Var_01    O1    C1   C2  C3     -3.44  30.0  2
 DPA  Var_02    H111  C11  O4  C4   -180.00  30.0  3
 DPA  Var_03    H121  C12  O5  C5    179.30  30.0  3
 DPA  Var_04    N7    C8   C9  C10   -35.80  30.0  2
 DPA  Var_05    H101  C10  C9  C8      1.24   0.0  2
 DPA  Var_06    H131  C13  O9  C9   -178.84  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
 DPA  plan-1  C1    0.020
 DPA  plan-1  C2    0.020
 DPA  plan-1  C3    0.020
 DPA  plan-1  C4    0.020
 DPA  plan-1  C5    0.020
 DPA  plan-1  C6    0.020
 DPA  plan-1  C7    0.020
 DPA  plan-1  N7    0.020
 DPA  plan-1  O4    0.020
 DPA  plan-1  O5    0.020
 DPA  plan-1  H3    0.020
 DPA  plan-1  H6    0.020
 DPA  plan-2  C7    0.020
 DPA  plan-2  C8    0.020
 DPA  plan-2  C9    0.020
 DPA  plan-2  N7    0.020
 DPA  plan-2  O8    0.020
 DPA  plan-2  HN7   0.020
 DPA  plan-3  C1    0.020
 DPA  plan-3  C2    0.020
 DPA  plan-3  O1    0.020
 DPA  plan-3  H1    0.020
 DPA  plan-4  C8    0.020
 DPA  plan-4  C9    0.020
 DPA  plan-4  C10   0.020
 DPA  plan-4  O9    0.020
 DPA  plan-4  H101  0.020
 DPA  plan-4  H102  0.020

