# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:44:11 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)N2CCCC2=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
 4MP  4MP  1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one  ligand  29  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4MP
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
 4MP  O1    O  O     0  -0.424  -3.7465  -0.9302  -1.0994
 4MP  O2    O  O     0  -0.414  -1.3893  -2.0792  -0.1594
 4MP  O3    O  O2    0  -0.462   4.4488   0.1917   0.1778
 4MP  N1    N  NR5   0  -0.556  -1.9707   0.1168  -0.0478
 4MP  C1    C  CR5   0   0.558  -3.2866  -0.0000  -0.4861
 4MP  C2    C  CH2   0  -0.598  -4.0043   1.2702  -0.0948
 4MP  C3    C  CH2   0  -0.471  -3.1279   1.8613   0.9976
 4MP  C4    C  CH2   0  -0.283  -1.7285   1.4214   0.5831
 4MP  C6    C  CR6   0  -0.091   0.3843  -0.5433  -0.0020
 4MP  C7    C  CR16  0  -0.248   1.2546  -1.3666   0.7173
 4MP  C8    C  CR16  0  -0.332   2.6034  -1.0913   0.7717
 4MP  C9    C  CR6   0   0.393   3.1274   0.0030   0.0742
 4MP  C10   C  CR16  0  -0.376   2.2726   0.8125  -0.6732
 4MP  C11   C  CR16  0  -0.244   0.9136   0.5376  -0.6977
 4MP  C12   C  CH3   0  -0.440   5.0387   1.2856  -0.5014
 4MP  H21   H  HCH2  0   0.287  -5.0298   1.0590   0.2038
 4MP  H22   H  HCH2  0   0.285  -4.0422   1.9218  -0.9736
 4MP  H31   H  HCH2  0   0.256  -3.3847   1.4281   1.9651
 4MP  H32   H  HCH2  0   0.266  -3.2035   2.9435   1.0776
 4MP  H41   H  HCH2  0   0.276  -1.0453   1.3240   1.4235
 4MP  H42   H  HCH2  0   0.258  -1.2986   2.1249  -0.1313
 4MP  H7    H  HCR6  0   0.266   0.8690  -2.2235   1.2543
 4MP  H8    H  HCR6  0   0.271   3.2669  -1.7212   1.3503
 4MP  H10   H  HCR6  0   0.288   2.6424   1.6561  -1.2392
 4MP  H11   H  HCR6  0   0.274   0.2737   1.1711  -1.2977
 4MP  H121  H  HCH3  0   0.264   6.1004   1.2526  -0.2722
 4MP  H122  H  HCH3  0   0.234   4.9090   1.2092  -1.5834
 4MP  H123  H  HCH3  0   0.234   4.6326   2.2411  -0.1618
 4MP  C5    C  C     0   0.528  -1.0475  -0.9201  -0.0832

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
 4MP  O1   C1    double    1.205  0.020  1.205
 4MP  O2   C5    double    1.211  0.020  1.211
 4MP  O3   C9    single    1.339  0.020  1.339
 4MP  O3   C12   single    1.416  0.020  1.416
 4MP  N1   C1    single    1.392  0.020  1.392
 4MP  N1   C4    single    1.469  0.020  1.469
 4MP  N1   C5    single    1.389  0.020  1.389
 4MP  C1   C2    single    1.510  0.020  1.510
 4MP  C2   C3    single    1.520  0.020  1.520
 4MP  C2   H21   single    0.970  0.020  1.090
 4MP  C2   H22   single    0.970  0.020  1.090
 4MP  C3   C4    single    1.524  0.020  1.524
 4MP  C3   H31   single    0.970  0.020  1.090
 4MP  C3   H32   single    0.970  0.020  1.090
 4MP  C4   H41   single    0.970  0.020  1.090
 4MP  C4   H42   single    0.970  0.020  1.090
 4MP  C5   C6    single    1.483  0.020  1.483
 4MP  C6   C7    aromatic  1.397  0.020  1.397
 4MP  C6   C11   aromatic  1.390  0.020  1.390
 4MP  C7   C8    aromatic  1.378  0.020  1.378
 4MP  C7   H7    single    0.930  0.020  1.080
 4MP  C8   C9    aromatic  1.400  0.020  1.400
 4MP  C8   H8    single    0.930  0.020  1.080
 4MP  C9   C10   aromatic  1.395  0.020  1.395
 4MP  C10  C11   aromatic  1.387  0.020  1.387
 4MP  C10  H10   single    0.930  0.020  1.080
 4MP  C11  H11   single    0.930  0.020  1.080
 4MP  C12  H121  single    0.970  0.020  1.090
 4MP  C12  H122  single    0.970  0.020  1.090
 4MP  C12  H123  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
 4MP  C12   O3   C9    118.87  3.000
 4MP  C5    N1   C4    124.35  3.000
 4MP  C5    N1   C1    123.90  3.000
 4MP  C4    N1   C1    111.45  3.000
 4MP  C2    C1   N1    107.28  3.000
 4MP  C2    C1   O1    126.83  3.000
 4MP  N1    C1   O1    125.85  3.000
 4MP  H22   C2   H21   107.64  3.000
 4MP  H22   C2   C3    111.43  3.000
 4MP  H21   C2   C3    114.92  3.000
 4MP  H22   C2   C1    108.00  3.000
 4MP  H21   C2   C1    110.82  3.000
 4MP  C3    C2   C1    103.84  3.000
 4MP  H32   C3   H31   108.27  3.000
 4MP  H32   C3   C4    111.78  3.000
 4MP  H31   C3   C4    110.05  3.000
 4MP  H32   C3   C2    113.56  3.000
 4MP  H31   C3   C2    110.32  3.000
 4MP  C4    C3   C2    102.80  3.000
 4MP  H42   C4   H41   108.44  3.000
 4MP  H42   C4   C3    110.71  3.000
 4MP  H41   C4   C3    113.10  3.000
 4MP  H42   C4   N1    110.88  3.000
 4MP  H41   C4   N1    110.85  3.000
 4MP  C3    C4   N1    102.81  3.000
 4MP  C11   C6   C7    118.60  3.000
 4MP  C11   C6   C5    122.54  3.000
 4MP  C7    C6   C5    118.67  3.000
 4MP  H7    C7   C8    119.18  3.000
 4MP  H7    C7   C6    120.00  3.000
 4MP  C8    C7   C6    120.82  3.000
 4MP  H8    C8   C9    119.46  3.000
 4MP  H8    C8   C7    120.33  3.000
 4MP  C9    C8   C7    120.21  3.000
 4MP  C10   C9   C8    119.44  3.000
 4MP  C10   C9   O3    124.38  3.000
 4MP  C8    C9   O3    116.19  3.000
 4MP  H10   C10  C11   118.73  3.000
 4MP  H10   C10  C9    121.60  3.000
 4MP  C11   C10  C9    119.68  3.000
 4MP  H11   C11  C10   118.25  3.000
 4MP  H11   C11  C6    120.50  3.000
 4MP  C10   C11  C6    121.23  3.000
 4MP  H123  C12  H122  108.96  3.000
 4MP  H123  C12  H121  108.92  3.000
 4MP  H122  C12  H121  108.83  3.000
 4MP  H123  C12  O3    111.81  3.000
 4MP  H122  C12  O3    111.81  3.000
 4MP  H121  C12  O3    106.40  3.000
 4MP  C6    C5   N1    116.79  3.000
 4MP  C6    C5   O2    121.29  3.000
 4MP  N1    C5   O2    121.91  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
 4MP  CONST_01  C9    C8   C7   C6    0.00   0.0  0
 4MP  CONST_02  C9    C10  C11  C6    0.00   0.0  0
 4MP  CONST_03  C10   C11  C6   C7    0.00   0.0  0
 4MP  CONST_04  C10   C9   C8   C7    0.00   0.0  0
 4MP  CONST_05  C11   C6   C7   C8    0.00   0.0  0
 4MP  CONST_06  C11   C10  C9   C8    0.00   0.0  0
 4MP  CONST_07  C4    N1   C1   C2    0.00   0.0  0
 4MP  CONST_08  C7    C8   C9   O3  180.00   0.0  0
 4MP  CONST_09  C11   C10  C9   O3  180.00   0.0  0
 4MP  CONST_10  C8    C7   C6   C5  180.00   0.0  0
 4MP  CONST_11  C10   C11  C6   C5  180.00   0.0  0
 4MP  CONST_14  C4    N1   C1   O1  180.00   0.0  0
 4MP  CONST_15  C5    N1   C1   C2  180.00   0.0  0
 4MP  CONST_16  H8    C8   C7   C6  180.00   0.0  0
 4MP  CONST_17  H10   C10  C11  C6  180.00   0.0  0
 4MP  CONST_18  H11   C11  C6   C7  180.00   0.0  0
 4MP  CONST_19  H7    C7   C8   C9  180.00   0.0  0
 4MP  CONST_22  C5    N1   C1   O1    0.00   0.0  0
 4MP  Var_01    C3    C2   C1   N1  -19.30  30.0  1
 4MP  Var_02    C2    C3   C4   N1  -32.94  30.0  1
 4MP  Var_03    C3    C4   N1   C1   22.40  30.0  1
 4MP  Var_04    C4    C3   C2   C1   32.07  30.0  1
 4MP  Var_05    C7    C6   C5   N1  142.89  30.0  2
 4MP  Var_06    H121  C12  O3   C9  179.41  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
 4MP  plan-1  O3   0.020
 4MP  plan-1  C6   0.020
 4MP  plan-1  C7   0.020
 4MP  plan-1  C8   0.020
 4MP  plan-1  C9   0.020
 4MP  plan-1  C10  0.020
 4MP  plan-1  C11  0.020
 4MP  plan-1  H7   0.020
 4MP  plan-1  H8   0.020
 4MP  plan-1  H10  0.020
 4MP  plan-1  H11  0.020
 4MP  plan-1  C5   0.020
 4MP  plan-2  O1   0.020
 4MP  plan-2  O2   0.020
 4MP  plan-2  N1   0.020
 4MP  plan-2  C1   0.020
 4MP  plan-2  C2   0.020
 4MP  plan-2  C4   0.020
 4MP  plan-2  C6   0.020
 4MP  plan-2  C5   0.020

