# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:05:33 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cc(oc1CN)C(C)(C)C
#
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
 BOQ  BOQ  'ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate'  ligand  35  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BOQ
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
 BOQ  C4   C  C     0   0.529   2.0488   0.2191   0.0501
 BOQ  C6   C  CH2   0  -0.409   0.1197   2.8040  -0.2166
 BOQ  C7   C  CR5   0   0.455  -1.5573  -0.3710  -0.0266
 BOQ  C13  C  CH3   0  -0.653  -2.7977  -2.4927   0.0929
 BOQ  C15  C  CH3   0  -0.636  -3.7487  -0.4292   1.1353
 BOQ  C16  C  CH3   0  -0.687   4.2121  -2.6275   0.6482
 BOQ  C12  C  CH2   0  -0.180   3.9424  -1.1714   0.3563
 BOQ  O8   O  O2    0  -0.458   2.5189  -0.9939   0.3008
 BOQ  O9   O  O     0  -0.460   2.7512   1.1896  -0.1296
 BOQ  C1   C  CR5   0  -0.155   0.5889   0.2343   0.0126
 BOQ  C3   C  CR15  0  -0.407  -0.3095  -0.8820   0.0643
 BOQ  C14  C  CH3   0  -0.636  -3.6313  -0.6393  -1.3615
 BOQ  O5   O  O     0  -0.430  -1.4747   0.9837  -0.1232
 BOQ  C2   C  CR5   0   0.405  -0.1866   1.3514  -0.0981
 BOQ  N10  N  NH2   0  -0.797   0.3916   3.1534  -1.6064
 BOQ  H1   H  HCH2  0   0.257  -0.7531   3.3679   0.1173
 BOQ  H2   H  HCH2  0   0.232   0.9336   3.0472   0.4733
 BOQ  H3   H  HCH3  0   0.240  -3.7865  -2.9523   0.0687
 BOQ  H4   H  HCH3  0   0.233  -2.2141  -2.9204  -0.7240
 BOQ  H5   H  HCH3  0   0.234  -2.3241  -2.7748   1.0347
 BOQ  H6   H  HCH3  0   0.232  -3.2850  -0.6796   2.0910
 BOQ  H7   H  HCH3  0   0.233  -3.8623   0.6542   1.0851
 BOQ  H8   H  HCH3  0   0.232  -4.7490  -0.8652   1.1239
 BOQ  H9   H  HCH3  0   0.236   3.8181  -3.2743  -0.1358
 BOQ  H10  H  HCH3  0   0.239   5.2886  -2.7868   0.7031
 BOQ  H11  H  HCH3  0   0.236   3.7797  -2.9314   1.6013
 BOQ  H12  H  HCH2  0   0.235   4.3615  -0.5339   1.1374
 BOQ  H13  H  HCH2  0   0.236   4.3881  -0.8745  -0.5952
 BOQ  H14  H  HCR5  0   0.260  -0.0496  -1.9237   0.1527
 BOQ  H15  H  HCH3  0   0.232  -4.6316  -1.0754  -1.3691
 BOQ  H16  H  HCH3  0   0.233  -3.7388   0.4365  -1.5044
 BOQ  H17  H  HCH3  0   0.232  -3.0833  -1.0424  -2.2147
 BOQ  H18  H  HNH2  0   0.357   0.4653   4.1605  -1.6790
 BOQ  H19  H  HNH2  0   0.346   1.3031   2.7914  -1.8585
 BOQ  C11  C  CT    0  -0.216  -2.9269  -0.9757  -0.0402

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
 BOQ  C15  C11  single    1.535  0.020  1.535
 BOQ  C13  C11  single    1.528  0.020  1.528
 BOQ  C14  C11  single    1.535  0.020  1.535
 BOQ  C11  C7   single    1.497  0.020  1.497
 BOQ  C7   O5   aromatic  1.361  0.020  1.361
 BOQ  C7   C3   aromatic  1.351  0.020  1.351
 BOQ  O5   C2   aromatic  1.340  0.020  1.340
 BOQ  C3   C1   aromatic  1.434  0.020  1.434
 BOQ  C2   C1   aromatic  1.364  0.020  1.364
 BOQ  C2   C6   single    1.489  0.020  1.489
 BOQ  C1   C4   single    1.460  0.020  1.460
 BOQ  C6   N10  single    1.459  0.020  1.459
 BOQ  C4   O8   single    1.325  0.020  1.325
 BOQ  C4   O9   double    1.211  0.020  1.211
 BOQ  O8   C12  single    1.436  0.020  1.436
 BOQ  C16  C12  single    1.509  0.020  1.509
 BOQ  C6   H1   single    0.970  0.020  1.090
 BOQ  C6   H2   single    0.970  0.020  1.090
 BOQ  C13  H3   single    0.970  0.020  1.090
 BOQ  C13  H4   single    0.970  0.020  1.090
 BOQ  C13  H5   single    0.970  0.020  1.090
 BOQ  C15  H6   single    0.970  0.020  1.090
 BOQ  C15  H7   single    0.970  0.020  1.090
 BOQ  C15  H8   single    0.970  0.020  1.090
 BOQ  C16  H9   single    0.970  0.020  1.090
 BOQ  C16  H10  single    0.970  0.020  1.090
 BOQ  C16  H11  single    0.970  0.020  1.090
 BOQ  C12  H12  single    0.970  0.020  1.090
 BOQ  C12  H13  single    0.970  0.020  1.090
 BOQ  C3   H14  single    0.930  0.020  1.080
 BOQ  C14  H15  single    0.970  0.020  1.090
 BOQ  C14  H16  single    0.970  0.020  1.090
 BOQ  C14  H17  single    0.970  0.020  1.090
 BOQ  N10  H18  single    0.890  0.020  1.040
 BOQ  N10  H19  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
 BOQ  C1   C4   O9   124.58  3.000
 BOQ  O9   C4   O8   123.76  3.000
 BOQ  C1   C4   O8   111.66  3.000
 BOQ  H2   C6   H1   106.68  3.000
 BOQ  H2   C6   N10  114.13  3.000
 BOQ  H1   C6   N10  108.47  3.000
 BOQ  H2   C6   C2   108.64  3.000
 BOQ  H1   C6   C2   108.37  3.000
 BOQ  N10  C6   C2   110.35  3.000
 BOQ  O5   C7   C11  117.20  3.000
 BOQ  O5   C7   C3   108.97  3.000
 BOQ  C11  C7   C3   133.83  3.000
 BOQ  H5   C13  H4   108.22  3.000
 BOQ  H5   C13  H3   107.68  3.000
 BOQ  H4   C13  H3   107.65  3.000
 BOQ  H5   C13  C11  111.62  3.000
 BOQ  H4   C13  C11  111.65  3.000
 BOQ  H3   C13  C11  109.86  3.000
 BOQ  H8   C15  H7   107.52  3.000
 BOQ  H8   C15  H6   107.88  3.000
 BOQ  H7   C15  H6   108.21  3.000
 BOQ  H8   C15  C11  109.91  3.000
 BOQ  H7   C15  C11  111.98  3.000
 BOQ  H6   C15  C11  111.19  3.000
 BOQ  H11  C16  H10  107.89  3.000
 BOQ  H11  C16  H9   108.67  3.000
 BOQ  H10  C16  H9   107.86  3.000
 BOQ  H11  C16  C12  111.54  3.000
 BOQ  H10  C16  C12  109.11  3.000
 BOQ  H9   C16  C12  111.64  3.000
 BOQ  H13  C12  H12  107.93  3.000
 BOQ  H13  C12  O8   109.72  3.000
 BOQ  H12  C12  O8   109.64  3.000
 BOQ  H13  C12  C16  110.97  3.000
 BOQ  H12  C12  C16  110.88  3.000
 BOQ  O8   C12  C16  107.70  3.000
 BOQ  C12  O8   C4   118.19  3.000
 BOQ  C2   C1   C3   106.51  3.000
 BOQ  C2   C1   C4   125.36  3.000
 BOQ  C3   C1   C4   128.12  3.000
 BOQ  H14  C3   C1   127.20  3.000
 BOQ  H14  C3   C7   126.44  3.000
 BOQ  C1   C3   C7   106.37  3.000
 BOQ  H17  C14  H16  108.14  3.000
 BOQ  H17  C14  H15  107.90  3.000
 BOQ  H16  C14  H15  107.64  3.000
 BOQ  H17  C14  C11  111.20  3.000
 BOQ  H16  C14  C11  111.98  3.000
 BOQ  H15  C14  C11  109.82  3.000
 BOQ  C2   O5   C7   109.29  3.000
 BOQ  O5   C2   C1   108.86  3.000
 BOQ  C1   C2   C6   133.48  3.000
 BOQ  O5   C2   C6   117.64  3.000
 BOQ  H19  N10  H18  105.80  3.000
 BOQ  H19  N10  C6   108.62  3.000
 BOQ  H18  N10  C6   108.67  3.000
 BOQ  C14  C11  C15  109.61  3.000
 BOQ  C14  C11  C13  109.35  3.000
 BOQ  C15  C11  C13  109.39  3.000
 BOQ  C14  C11  C7   109.83  3.000
 BOQ  C13  C11  C7   108.83  3.000
 BOQ  C15  C11  C7   109.82  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
 BOQ  CONST_01  C1   C2   O5   C7      0.00   0.0  0
 BOQ  CONST_02  C2   C1   C3   C7      0.00   0.0  0
 BOQ  CONST_03  O5   C7   C3   C1      0.00   0.0  0
 BOQ  CONST_04  C2   O5   C7   C3      0.00   0.0  0
 BOQ  CONST_05  O5   C2   C1   C3      0.00   0.0  0
 BOQ  CONST_06  C7   C3   C1   C4    180.00   0.0  0
 BOQ  CONST_07  O5   C2   C1   C4    180.00   0.0  0
 BOQ  CONST_08  C7   O5   C2   C6    180.00   0.0  0
 BOQ  CONST_09  C3   C1   C2   C6    180.00   0.0  0
 BOQ  CONST_10  C11  C7   C3   C1    180.00   0.0  0
 BOQ  CONST_11  C2   O5   C7   C11   180.00   0.0  0
 BOQ  CONST_12  H14  C3   C7   O5    180.00   0.0  0
 BOQ  Var_01    O5   C7   C11  C13  -179.39  30.0  2
 BOQ  Var_02    C3   C1   C4   O8     -7.37  30.0  3
 BOQ  Var_03    N10  C6   C2   C1     83.93  30.0  2
 BOQ  Var_04    C1   C4   O8   C12   179.42  30.0  2
 BOQ  Var_05    H6   C15  C11  C7    -60.91  30.0  3
 BOQ  Var_06    H3   C13  C11  C7   -179.09  30.0  3
 BOQ  Var_07    H15  C14  C11  C7   -179.69  30.0  3
 BOQ  Var_08    H18  N10  C6   C2    172.01  30.0  3
 BOQ  Var_09    C16  C12  O8   C4   -179.80  30.0  3
 BOQ  Var_10    H9   C16  C12  O8     61.32  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
 BOQ  plan-1  C4   0.020
 BOQ  plan-1  C6   0.020
 BOQ  plan-1  C7   0.020
 BOQ  plan-1  C1   0.020
 BOQ  plan-1  C3   0.020
 BOQ  plan-1  O5   0.020
 BOQ  plan-1  C2   0.020
 BOQ  plan-1  H14  0.020
 BOQ  plan-1  C11  0.020
 BOQ  plan-2  C4   0.020
 BOQ  plan-2  O8   0.020
 BOQ  plan-2  O9   0.020
 BOQ  plan-2  C1   0.020

