# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:29:49 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCC[C@H](OC(O)=O)c1cccc(Cl)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
 7C0  7C0  '(1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate'  ligand  35  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7C0
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
 7C0  O01   O   O      0  -0.614   1.1935  -2.6140  -1.3846
 7C0  C02   C   C      0   0.551   0.3753  -2.9048  -0.5064
 7C0  N17   N   NH2    0  -0.801  -7.2712   1.4401  -0.1796
 7C0  C18   C   CH2    0  -0.271  -5.9356   1.7660   0.3024
 7C0  C19   C   CH2    0  -0.425  -4.9080   0.7732  -0.2182
 7C0  C20   C   CH2    0  -0.419  -3.4963   1.0764   0.2671
 7C0  C22   C   CH2    0  -0.441  -1.0621   0.3823   0.2829
 7C0  O25   O   O2     0  -0.526  -0.3046  -1.8557   0.1130
 7C0  C26   C   CH1    0   0.023   0.0200  -0.5420  -0.2715
 7C0  C27   C   CR6    0   0.117   1.3741  -0.1216   0.2512
 7C0  C28   C   CR16   0  -0.302   1.8097  -0.5157   1.5133
 7C0  C29   C   CR16   0  -0.246   3.0254  -0.0682   2.0092
 7C0  C30   C   CR16   0  -0.236   3.8277   0.7830   1.2613
 7C0  C31   C   CR6    0  -0.024   3.3831   1.1714   0.0079
 7C0  CL32  CL  CL     0  -0.138   4.3702   2.2299  -0.9533
 7C0  C33   C   CR16   0  -0.279   2.1731   0.7292  -0.5031
 7C0  H21   H   HNH2   0   0.336  -7.5626   0.5585   0.2255
 7C0  H22   H   HCH2   0   0.210  -5.6775   2.7665  -0.0561
 7C0  H23   H   HCH2   0   0.185  -5.8639   1.8075   1.3996
 7C0  H24   H   HCH2   0   0.209  -5.1898  -0.2375   0.0987
 7C0  H25   H   HCH2   0   0.211  -4.9348   0.7725  -1.3125
 7C0  H26   H   HCH2   0   0.209  -3.2142   2.0887  -0.0426
 7C0  H27   H   HCH2   0   0.209  -3.4811   1.0802   1.3626
 7C0  H28   H   HCH2   0   0.219  -2.7565  -0.9291   0.0408
 7C0  H29   H   HCH2   0   0.210  -2.4492   0.1039  -1.3407
 7C0  H30   H   HCH2   0   0.229  -0.7894   1.4100   0.0240
 7C0  H31   H   HCH2   0   0.222  -1.0584   0.3329   1.3775
 7C0  H32   H   HCH1   0   0.219   0.0265  -0.4471  -1.3639
 7C0  H33   H   HCR6   0   0.252   1.1997  -1.1785   2.1131
 7C0  H34   H   HCR6   0   0.263   3.3556  -0.3817   2.9909
 7C0  H35   H   HCR6   0   0.275   4.7760   1.1326   1.6460
 7C0  H36   H   HCR6   0   0.266   1.8541   1.0404  -1.4904
 7C0  H2    H   HNH2   0   0.344  -7.9305   2.1253   0.1670
 7C0  OXT   O   OC    -1  -0.623   0.0372  -4.0090  -0.0672
 7C0  C21   C   CH2    0  -0.416  -2.4601   0.0834  -0.2452

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
 7C0  C18  N17   single    1.457  0.020  1.457
 7C0  C18  C19   single    1.521  0.020  1.521
 7C0  C19  C20   single    1.523  0.020  1.523
 7C0  C20  C21   single    1.524  0.020  1.524
 7C0  C21  C22   single    1.524  0.020  1.524
 7C0  O01  C02   deloc     1.235  0.020  1.235
 7C0  C02  O25   deloc     1.395  0.020  1.395
 7C0  O25  C26   single    1.407  0.020  1.407
 7C0  C22  C26   single    1.527  0.020  1.527
 7C0  C26  C27   single    1.511  0.020  1.511
 7C0  C27  C33   aromatic  1.390  0.020  1.390
 7C0  C27  C28   aromatic  1.392  0.020  1.392
 7C0  C33  C31   aromatic  1.386  0.020  1.386
 7C0  C28  C29   aromatic  1.387  0.020  1.387
 7C0  C31  CL32  single    1.737  0.020  1.737
 7C0  C31  C30   aromatic  1.385  0.020  1.385
 7C0  C29  C30   aromatic  1.388  0.020  1.388
 7C0  N17  H21   single    0.890  0.020  1.040
 7C0  C18  H22   single    0.970  0.020  1.090
 7C0  C18  H23   single    0.970  0.020  1.090
 7C0  C19  H24   single    0.970  0.020  1.090
 7C0  C19  H25   single    0.970  0.020  1.090
 7C0  C20  H26   single    0.970  0.020  1.090
 7C0  C20  H27   single    0.970  0.020  1.090
 7C0  C21  H28   single    0.970  0.020  1.090
 7C0  C21  H29   single    0.970  0.020  1.090
 7C0  C22  H30   single    0.970  0.020  1.090
 7C0  C22  H31   single    0.970  0.020  1.090
 7C0  C26  H32   single    0.970  0.020  1.090
 7C0  C28  H33   single    0.930  0.020  1.080
 7C0  C29  H34   single    0.930  0.020  1.080
 7C0  C30  H35   single    0.930  0.020  1.080
 7C0  C33  H36   single    0.930  0.020  1.080
 7C0  N17  H2    single    0.890  0.020  1.040
 7C0  C02  OXT   deloc     1.235  0.020  1.235

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
 7C0  OXT   C02  O25   112.38  3.000
 7C0  OXT   C02  O01   130.13  3.000
 7C0  O25   C02  O01   117.48  3.000
 7C0  H2    N17  H21   105.36  3.000
 7C0  H2    N17  C18   109.42  3.000
 7C0  H21   N17  C18   109.03  3.000
 7C0  H23   C18  H22   106.08  3.000
 7C0  H23   C18  C19   108.78  3.000
 7C0  H22   C18  C19   109.00  3.000
 7C0  H23   C18  N17   113.46  3.000
 7C0  H22   C18  N17   108.22  3.000
 7C0  C19   C18  N17   111.11  3.000
 7C0  H25   C19  H24   106.39  3.000
 7C0  H25   C19  C20   109.95  3.000
 7C0  H24   C19  C20   109.26  3.000
 7C0  H25   C19  C18   109.03  3.000
 7C0  H24   C19  C18   109.23  3.000
 7C0  C20   C19  C18   112.78  3.000
 7C0  H27   C20  H26   106.01  3.000
 7C0  H27   C20  C21   109.20  3.000
 7C0  H26   C20  C21   109.39  3.000
 7C0  H27   C20  C19   109.40  3.000
 7C0  H26   C20  C19   109.43  3.000
 7C0  C21   C20  C19   113.16  3.000
 7C0  H31   C22  H30   106.14  3.000
 7C0  H31   C22  C26   109.44  3.000
 7C0  H30   C22  C26   107.81  3.000
 7C0  H31   C22  C21   109.90  3.000
 7C0  H30   C22  C21   109.32  3.000
 7C0  C26   C22  C21   113.92  3.000
 7C0  C26   O25  C02   117.93  3.000
 7C0  H32   C26  C27   108.38  3.000
 7C0  H32   C26  O25   110.76  3.000
 7C0  C27   C26  O25   111.84  3.000
 7C0  H32   C26  C22   108.26  3.000
 7C0  C27   C26  C22   109.94  3.000
 7C0  O25   C26  C22   107.60  3.000
 7C0  C33   C27  C28   119.04  3.000
 7C0  C28   C27  C26   121.01  3.000
 7C0  C33   C27  C26   119.85  3.000
 7C0  H33   C28  C29   119.57  3.000
 7C0  H33   C28  C27   119.96  3.000
 7C0  C29   C28  C27   120.47  3.000
 7C0  H34   C29  C30   119.34  3.000
 7C0  H34   C29  C28   119.89  3.000
 7C0  C30   C29  C28   120.78  3.000
 7C0  H35   C30  C31   120.84  3.000
 7C0  H35   C30  C29   120.88  3.000
 7C0  C31   C30  C29   118.28  3.000
 7C0  C33   C31  CL32  119.11  3.000
 7C0  CL32  C31  C30   119.27  3.000
 7C0  C33   C31  C30   121.62  3.000
 7C0  H36   C33  C31   120.10  3.000
 7C0  H36   C33  C27   120.08  3.000
 7C0  C31   C33  C27   119.82  3.000
 7C0  H29   C21  H28   106.36  3.000
 7C0  H29   C21  C22   109.49  3.000
 7C0  H28   C21  C22   109.86  3.000
 7C0  H29   C21  C20   109.31  3.000
 7C0  H28   C21  C20   109.34  3.000
 7C0  C22   C21  C20   112.30  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
 7C0  CONST_01  C30   C31  C33  C27     0.00   0.0  0
 7C0  CONST_02  C30   C29  C28  C27     0.00   0.0  0
 7C0  CONST_03  C31   C33  C27  C28     0.00   0.0  0
 7C0  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 7C0  CONST_05  C33   C27  C28  C29     0.00   0.0  0
 7C0  CONST_06  C33   C31  C30  C29     0.00   0.0  0
 7C0  CONST_07  C31   C33  C27  C26   180.00   0.0  0
 7C0  CONST_08  C29   C28  C27  C26   180.00   0.0  0
 7C0  CONST_09  CL32  C31  C33  C27   180.00   0.0  0
 7C0  CONST_10  CL32  C31  C30  C29   180.00   0.0  0
 7C0  CONST_11  H34   C29  C28  C27   180.00   0.0  0
 7C0  CONST_12  H36   C33  C27  C28   180.00   0.0  0
 7C0  CONST_13  H35   C30  C29  C28   180.00   0.0  0
 7C0  CONST_14  H33   C28  C29  C30   180.00   0.0  0
 7C0  CONST_15  C26   O25  C02  O01     0.00   0.0  0
 7C0  CONST_16  OXT   C02  O25  C26   180.00   0.0  0
 7C0  Var_01    C20   C19  C18  N17  -179.83  30.0  3
 7C0  Var_02    C21   C20  C19  C18   179.78  30.0  3
 7C0  Var_03    C22   C21  C20  C19  -178.41  30.0  3
 7C0  Var_04    C26   C22  C21  C20  -176.65  30.0  3
 7C0  Var_05    H21   N17  C18  C19    66.31  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7C0  chir_01  C26  O25  C22  C27  negativ

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
 7C0  plan-1  C26   0.020
 7C0  plan-1  C27   0.020
 7C0  plan-1  C28   0.020
 7C0  plan-1  C29   0.020
 7C0  plan-1  C30   0.020
 7C0  plan-1  C31   0.020
 7C0  plan-1  CL32  0.020
 7C0  plan-1  C33   0.020
 7C0  plan-1  H33   0.020
 7C0  plan-1  H34   0.020
 7C0  plan-1  H35   0.020
 7C0  plan-1  H36   0.020
 7C0  plan-2  O01   0.020
 7C0  plan-2  C02   0.020
 7C0  plan-2  O25   0.020
 7C0  plan-2  C26   0.020
 7C0  plan-2  OXT   0.020

