# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:06:01 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-phenylethyl (4-amino-2-formylphenyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1
#
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
 SV1  SV1  '2-phenylethyl (4-amino-2-formylphenyl)acetate'  ligand  38  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SV1
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
 SV1  O1    O  O     0  -0.439   0.4392  -0.2958   0.7644
 SV1  C8    C  C     0   0.614   0.3322  -0.0298  -0.4057
 SV1  C7    C  CH2   0  -0.729   1.4868   0.0530  -1.3787
 SV1  C6    C  CR6   0   0.130   2.8136   0.2375  -0.6998
 SV1  C5    C  CR16  0  -0.293   3.4514   1.4711  -0.7786
 SV1  C4    C  CR16  0  -0.301   4.6620   1.7115  -0.1547
 SV1  C3    C  CR6   0   0.318   5.2947   0.7106   0.5938
 SV1  N     N  NH2   0  -0.861   6.5260   0.9237   1.1668
 SV1  C2    C  CR16  0  -0.343   4.6558  -0.5254   0.6898
 SV1  C1    C  CR6   0  -0.049   3.4429  -0.7638   0.0500
 SV1  C     C  C1    0   0.110   2.8350  -2.1015   0.1847
 SV1  O     O  O     0  -0.386   3.2290  -2.9507   0.9517
 SV1  O2    O  O2    0  -0.456  -0.8253   0.1930  -1.0087
 SV1  C9    C  CH2   0  -0.156  -2.0220   0.0722  -0.2266
 SV1  C10   C  CH2   0  -0.549  -3.2038   0.3047  -1.1512
 SV1  C11   C  CR6   0   0.104  -4.4899   0.1784  -0.3805
 SV1  C16   C  CR16  0  -0.302  -5.0805   1.2940   0.2082
 SV1  C15   C  CR16  0  -0.239  -6.2477   1.1721   0.9507
 SV1  C14   C  CR16  0  -0.270  -6.8407  -0.0725   1.1170
 SV1  C13   C  CR16  0  -0.240  -6.2593  -1.1923   0.5361
 SV1  C12   C  CR16  0  -0.300  -5.0925  -1.0655  -0.2055
 SV1  H     H  H     0   0.194   1.9899  -2.3208  -0.4862
 SV1  H72   H  HCH2  0   0.312   1.4595  -0.8554  -1.9904
 SV1  H71   H  HCH2  0   0.308   1.3103   0.8728  -2.0770
 SV1  H5    H  HCR6  0   0.258   2.9882   2.2714  -1.3435
 SV1  H4    H  HCR6  0   0.266   5.1251   2.6869  -0.2466
 SV1  HN1   H  HNH2  0   0.382   6.7718   1.8831   1.3491
 SV1  HN2   H  HNH2  0   0.382   6.7703   0.3166   1.9323
 SV1  H2    H  HCR6  0   0.265   5.1179  -1.3196   1.2644
 SV1  H91C  H  HCH2  0   0.242  -2.0732  -0.9226   0.2219
 SV1  H92C  H  HCH2  0   0.243  -2.0128   0.8073   0.5817
 SV1  H101  H  HCH2  0   0.259  -3.1303   1.2979  -1.6001
 SV1  H102  H  HCH2  0   0.259  -3.1801  -0.4244  -1.9646
 SV1  H16   H  HCR6  0   0.250  -4.6275   2.2701   0.0784
 SV1  H12   H  HCR6  0   0.251  -4.6469  -1.9437  -0.6586
 SV1  H15   H  HCR6  0   0.255  -6.6951   2.0509   1.3971
 SV1  H14   H  HCR6  0   0.255  -7.7518  -0.1692   1.6933
 SV1  H13   H  HCR6  0   0.255  -6.7158  -2.1661   0.6584

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
 SV1  O1   C8    double    1.205  0.020  1.205
 SV1  C8   C7    single    1.512  0.020  1.512
 SV1  C8   O2    single    1.324  0.020  1.324
 SV1  C7   C6    single    1.502  0.020  1.502
 SV1  C6   C5    aromatic  1.391  0.020  1.391
 SV1  C6   C1    aromatic  1.400  0.020  1.400
 SV1  C5   C4    aromatic  1.383  0.020  1.383
 SV1  C4   C3    aromatic  1.401  0.020  1.401
 SV1  C3   N     single    1.375  0.020  1.375
 SV1  C3   C2    aromatic  1.395  0.020  1.395
 SV1  C2   C1    aromatic  1.392  0.020  1.392
 SV1  C1   C     single    1.475  0.020  1.475
 SV1  C    O     double    1.210  0.020  1.210
 SV1  O2   C9    single    1.435  0.020  1.435
 SV1  C9   C10   single    1.518  0.020  1.518
 SV1  C10  C11   single    1.505  0.020  1.505
 SV1  C11  C16   aromatic  1.393  0.020  1.393
 SV1  C11  C12   aromatic  1.393  0.020  1.393
 SV1  C16  C15   aromatic  1.389  0.020  1.389
 SV1  C15  C14   aromatic  1.389  0.020  1.389
 SV1  C14  C13   aromatic  1.389  0.020  1.389
 SV1  C13  C12   aromatic  1.388  0.020  1.388
 SV1  C    H     single    0.930  0.020  1.080
 SV1  C7   H71   single    0.970  0.020  1.090
 SV1  C7   H72   single    0.970  0.020  1.090
 SV1  C5   H5    single    0.930  0.020  1.080
 SV1  C4   H4    single    0.930  0.020  1.080
 SV1  N    HN1   single    0.890  0.020  1.040
 SV1  N    HN2   single    0.890  0.020  1.040
 SV1  C2   H2    single    0.930  0.020  1.080
 SV1  C9   H91C  single    0.970  0.020  1.090
 SV1  C9   H92C  single    0.970  0.020  1.090
 SV1  C10  H101  single    0.970  0.020  1.090
 SV1  C10  H102  single    0.970  0.020  1.090
 SV1  C16  H16   single    0.930  0.020  1.080
 SV1  C12  H12   single    0.930  0.020  1.080
 SV1  C15  H15   single    0.930  0.020  1.080
 SV1  C14  H14   single    0.930  0.020  1.080
 SV1  C13  H13   single    0.930  0.020  1.080

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
 SV1  O2    C8   C7    111.42  3.000
 SV1  O2    C8   O1    123.86  3.000
 SV1  C7    C8   O1    124.70  3.000
 SV1  H71   C7   H72   105.16  3.000
 SV1  H72   C7   C6    112.10  3.000
 SV1  H71   C7   C6    109.87  3.000
 SV1  H72   C7   C8    107.15  3.000
 SV1  H71   C7   C8    109.23  3.000
 SV1  C6    C7   C8    112.98  3.000
 SV1  C1    C6   C5    117.29  3.000
 SV1  C1    C6   C7    123.45  3.000
 SV1  C5    C6   C7    119.23  3.000
 SV1  H5    C5   C4    118.75  3.000
 SV1  H5    C5   C6    119.25  3.000
 SV1  C4    C5   C6    122.00  3.000
 SV1  H4    C4   C3    119.69  3.000
 SV1  H4    C4   C5    119.50  3.000
 SV1  C3    C4   C5    120.81  3.000
 SV1  C2    C3   N     121.26  3.000
 SV1  C2    C3   C4    117.58  3.000
 SV1  N     C3   C4    121.10  3.000
 SV1  HN2   N    HN1   112.19  3.000
 SV1  HN2   N    C3    116.14  3.000
 SV1  HN1   N    C3    116.21  3.000
 SV1  H2    C2   C1    119.33  3.000
 SV1  H2    C2   C3    119.38  3.000
 SV1  C1    C2   C3    121.29  3.000
 SV1  C     C1   C2    118.18  3.000
 SV1  C     C1   C6    120.80  3.000
 SV1  C2    C1   C6    121.01  3.000
 SV1  H     C    O     119.76  3.000
 SV1  H     C    C1    116.17  3.000
 SV1  O     C    C1    124.05  3.000
 SV1  C9    O2   C8    117.82  3.000
 SV1  H92C  C9   H91C  108.02  3.000
 SV1  H92C  C9   C10   110.74  3.000
 SV1  H91C  C9   C10   110.67  3.000
 SV1  H92C  C9   O2    109.85  3.000
 SV1  H91C  C9   O2    109.85  3.000
 SV1  C10   C9   O2    107.72  3.000
 SV1  H102  C10  H101  107.41  3.000
 SV1  H102  C10  C11   110.11  3.000
 SV1  H101  C10  C11   110.14  3.000
 SV1  H102  C10  C9    109.53  3.000
 SV1  H101  C10  C9    109.70  3.000
 SV1  C11   C10  C9    109.91  3.000
 SV1  C12   C11  C16   118.60  3.000
 SV1  C12   C11  C10   120.60  3.000
 SV1  C16   C11  C10   120.77  3.000
 SV1  H16   C16  C15   119.62  3.000
 SV1  H16   C16  C11   119.58  3.000
 SV1  C15   C16  C11   120.80  3.000
 SV1  H15   C15  C14   120.11  3.000
 SV1  H15   C15  C16   119.78  3.000
 SV1  C14   C15  C16   120.11  3.000
 SV1  H14   C14  C13   120.20  3.000
 SV1  H14   C14  C15   120.22  3.000
 SV1  C13   C14  C15   119.58  3.000
 SV1  H13   C13  C12   119.80  3.000
 SV1  H13   C13  C14   120.10  3.000
 SV1  C12   C13  C14   120.10  3.000
 SV1  H12   C12  C13   119.65  3.000
 SV1  H12   C12  C11   119.54  3.000
 SV1  C13   C12  C11   120.80  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
 SV1  CONST_01  C3   C4   C5   C6      0.00   0.0  0
 SV1  CONST_02  C3   C2   C1   C6      0.00   0.0  0
 SV1  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 SV1  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 SV1  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 SV1  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 SV1  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 SV1  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 SV1  CONST_09  C13  C12  C11  C16     0.00   0.0  0
 SV1  CONST_10  C13  C14  C15  C16     0.00   0.0  0
 SV1  CONST_11  C12  C11  C16  C15     0.00   0.0  0
 SV1  CONST_12  C12  C13  C14  C15     0.00   0.0  0
 SV1  CONST_13  C4   C5   C6   C7    180.00   0.0  0
 SV1  CONST_14  C2   C1   C6   C7    180.00   0.0  0
 SV1  CONST_15  C    C1   C6   C5    180.00   0.0  0
 SV1  CONST_16  N    C3   C4   C5    180.00   0.0  0
 SV1  CONST_17  C    C1   C2   C3    180.00   0.0  0
 SV1  CONST_18  C1   C2   C3   N     180.00   0.0  0
 SV1  CONST_19  C15  C16  C11  C10   180.00   0.0  0
 SV1  CONST_20  C13  C12  C11  C10   180.00   0.0  0
 SV1  CONST_21  H4   C4   C5   C6    180.00   0.0  0
 SV1  CONST_22  H2   C2   C1   C6    180.00   0.0  0
 SV1  CONST_23  H5   C5   C4   C3    180.00   0.0  0
 SV1  CONST_24  H15  C15  C16  C11   180.00   0.0  0
 SV1  CONST_25  H13  C13  C12  C11   180.00   0.0  0
 SV1  CONST_26  H12  C12  C11  C16   180.00   0.0  0
 SV1  CONST_27  H14  C14  C15  C16   180.00   0.0  0
 SV1  CONST_28  H16  C16  C15  C14   180.00   0.0  0
 SV1  Var_01    C5   C6   C7   C8   -107.71  30.0  2
 SV1  Var_02    O    C    C1   C6   -169.93  30.0  2
 SV1  Var_03    C16  C11  C10  C9     91.50  30.0  2
 SV1  Var_04    C6   C7   C8   O1    -19.70  30.0  3
 SV1  Var_05    C11  C10  C9   O2    179.56  30.0  3
 SV1  Var_06    C10  C9   O2   C8   -177.23  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
 SV1  plan-1  C7   0.020
 SV1  plan-1  C6   0.020
 SV1  plan-1  C5   0.020
 SV1  plan-1  C4   0.020
 SV1  plan-1  C3   0.020
 SV1  plan-1  N    0.020
 SV1  plan-1  C2   0.020
 SV1  plan-1  C1   0.020
 SV1  plan-1  C    0.020
 SV1  plan-1  H5   0.020
 SV1  plan-1  H4   0.020
 SV1  plan-1  H2   0.020
 SV1  plan-2  C10  0.020
 SV1  plan-2  C11  0.020
 SV1  plan-2  C16  0.020
 SV1  plan-2  C15  0.020
 SV1  plan-2  C14  0.020
 SV1  plan-2  C13  0.020
 SV1  plan-2  C12  0.020
 SV1  plan-2  H16  0.020
 SV1  plan-2  H12  0.020
 SV1  plan-2  H15  0.020
 SV1  plan-2  H14  0.020
 SV1  plan-2  H13  0.020
 SV1  plan-3  C3   0.020
 SV1  plan-3  N    0.020
 SV1  plan-3  HN1  0.020
 SV1  plan-3  HN2  0.020
 SV1  plan-4  O1   0.020
 SV1  plan-4  C8   0.020
 SV1  plan-4  C7   0.020
 SV1  plan-4  O2   0.020
 SV1  plan-5  C1   0.020
 SV1  plan-5  C    0.020
 SV1  plan-5  O    0.020
 SV1  plan-5  H    0.020

