# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:25:04 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-[(4-phenyloxan-4-yl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCC1(CCOCC1)c2ccccc2
#
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
 JHS  JHS  N-[(4-phenyloxan-4-yl)methyl]acetamide  ligand  36  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JHS
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
 JHS  C10   C  CH2   0  -0.188  -2.4470  -1.3054   0.9996
 JHS  C13   C  CR16  0  -0.324   1.8334  -0.3250   1.1485
 JHS  C15   C  CR16  0  -0.273   4.0072  -0.2492   0.1136
 JHS  C17   C  CR16  0  -0.303   2.0360  -0.6550  -1.2073
 JHS  C01   C  CH3   0  -0.777  -0.7273   3.7304   1.2079
 JHS  C02   C  C     0   0.521  -1.3313   2.5254   0.5295
 JHS  O03   O  O     0  -0.504  -2.5261   2.2726   0.6188
 JHS  N04   N  NH1   0  -0.620  -0.4656   1.7736  -0.1734
 JHS  C05   C  CH2   0  -0.267  -0.8110   0.5743  -0.8943
 JHS  C06   C  CT    0  -0.186  -0.2931  -0.7155  -0.2165
 JHS  C07   C  CH2   0  -0.445  -0.6386  -1.9280  -1.1027
 JHS  C08   C  CH2   0  -0.184  -2.1243  -2.2580  -1.1037
 JHS  O09   O  O2    0  -0.482  -2.6289  -2.4515   0.1975
 JHS  C11   C  CH2   0  -0.462  -0.9800  -0.9314   1.1388
 JHS  C12   C  CR6   0   0.169   1.2192  -0.5817  -0.0760
 JHS  C14   C  CR16  0  -0.237   3.2110  -0.1634   1.2448
 JHS  C16   C  CR16  0  -0.243   3.4106  -0.4944  -1.1166
 JHS  H102  H  HCH2  0   0.205  -3.0229  -0.4581   0.6028
 JHS  H101  H  HCH2  0   0.238  -2.8598  -1.5372   1.9830
 JHS  H131  H  HCR6  0   0.255   1.2422  -0.2482   2.0511
 JHS  H151  H  HCR6  0   0.254   5.0801  -0.1270   0.1869
 JHS  H171  H  HCR6  0   0.248   1.6032  -0.8404  -2.1830
 JHS  H012  H  HCH3  0   0.267  -1.2008   4.6351   0.8266
 JHS  H013  H  HCH3  0   0.266  -0.9317   3.6831   2.2771
 JHS  H011  H  HCH3  0   0.246   0.3481   3.8206   1.0665
 JHS  H041  H  HNH1  0   0.396   0.5004   2.0567  -0.1923
 JHS  H051  H  HCH2  0   0.257  -1.8933   0.5511  -1.0073
 JHS  H052  H  HCH2  0   0.258  -0.3928   0.6403  -1.9016
 JHS  H072  H  HCH2  0   0.241  -0.3273  -1.7626  -2.1372
 JHS  H071  H  HCH2  0   0.244  -0.0803  -2.7970  -0.7422
 JHS  H081  H  HCH2  0   0.200  -2.6929  -1.4729  -1.6227
 JHS  H082  H  HCH2  0   0.240  -2.2935  -3.1851  -1.6546
 JHS  H111  H  HCH2  0   0.243  -0.9090  -0.0404   1.7669
 JHS  H112  H  HCH2  0   0.242  -0.4658  -1.7335   1.6772
 JHS  H141  H  HCR6  0   0.253   3.6582   0.0335   2.2109
 JHS  H161  H  HCR6  0   0.254   4.0180  -0.5605  -2.0104

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
 JHS  O03  C02   double    1.224  0.020  1.224
 JHS  C01  C02   single    1.509  0.020  1.509
 JHS  C02  N04   single    1.345  0.020  1.345
 JHS  N04  C05   single    1.441  0.020  1.441
 JHS  C05  C06   single    1.546  0.020  1.546
 JHS  C06  C07   single    1.541  0.020  1.541
 JHS  C06  C11   single    1.535  0.020  1.535
 JHS  C06  C12   single    1.525  0.020  1.525
 JHS  C07  C08   single    1.522  0.020  1.522
 JHS  C11  C10   single    1.520  0.020  1.520
 JHS  C10  O09   single    1.411  0.020  1.411
 JHS  C08  O09   single    1.409  0.020  1.409
 JHS  C12  C13   aromatic  1.394  0.020  1.394
 JHS  C12  C17   aromatic  1.397  0.020  1.397
 JHS  C13  C14   aromatic  1.390  0.020  1.390
 JHS  C17  C16   aromatic  1.387  0.020  1.387
 JHS  C14  C15   aromatic  1.386  0.020  1.386
 JHS  C16  C15   aromatic  1.389  0.020  1.389
 JHS  C10  H102  single    0.970  0.020  1.090
 JHS  C10  H101  single    0.970  0.020  1.090
 JHS  C13  H131  single    0.930  0.020  1.080
 JHS  C15  H151  single    0.930  0.020  1.080
 JHS  C17  H171  single    0.930  0.020  1.080
 JHS  C01  H012  single    0.970  0.020  1.090
 JHS  C01  H013  single    0.970  0.020  1.090
 JHS  C01  H011  single    0.970  0.020  1.090
 JHS  N04  H041  single    0.860  0.020  1.020
 JHS  C05  H051  single    0.970  0.020  1.090
 JHS  C05  H052  single    0.970  0.020  1.090
 JHS  C07  H072  single    0.970  0.020  1.090
 JHS  C07  H071  single    0.970  0.020  1.090
 JHS  C08  H081  single    0.970  0.020  1.090
 JHS  C08  H082  single    0.970  0.020  1.090
 JHS  C11  H111  single    0.970  0.020  1.090
 JHS  C11  H112  single    0.970  0.020  1.090
 JHS  C14  H141  single    0.930  0.020  1.080
 JHS  C16  H161  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
 JHS  H101  C10  H102  106.91  3.000
 JHS  H101  C10  C11   109.55  3.000
 JHS  H102  C10  C11   110.44  3.000
 JHS  H101  C10  O09   106.92  3.000
 JHS  H102  C10  O09   110.71  3.000
 JHS  C11   C10  O09   112.10  3.000
 JHS  H131  C13  C14   118.39  3.000
 JHS  H131  C13  C12   120.35  3.000
 JHS  C14   C13  C12   121.26  3.000
 JHS  H151  C15  C16   120.37  3.000
 JHS  H151  C15  C14   120.48  3.000
 JHS  C16   C15  C14   119.15  3.000
 JHS  H171  C17  C16   118.34  3.000
 JHS  H171  C17  C12   120.30  3.000
 JHS  C16   C17  C12   121.36  3.000
 JHS  H011  C01  H013  108.44  3.000
 JHS  H011  C01  H012  108.36  3.000
 JHS  H013  C01  H012  107.33  3.000
 JHS  H011  C01  C02   113.78  3.000
 JHS  H013  C01  C02   109.35  3.000
 JHS  H012  C01  C02   109.37  3.000
 JHS  N04   C02  O03   123.42  3.000
 JHS  N04   C02  C01   115.07  3.000
 JHS  O03   C02  C01   121.51  3.000
 JHS  H041  N04  C05   117.03  3.000
 JHS  H041  N04  C02   118.05  3.000
 JHS  C05   N04  C02   124.91  3.000
 JHS  H052  C05  H051  106.62  3.000
 JHS  H052  C05  C06   109.04  3.000
 JHS  H051  C05  C06   111.14  3.000
 JHS  H052  C05  N04   108.61  3.000
 JHS  H051  C05  N04   107.93  3.000
 JHS  C06   C05  N04   113.24  3.000
 JHS  C12   C06  C11   112.02  3.000
 JHS  C12   C06  C07   110.15  3.000
 JHS  C11   C06  C07   107.27  3.000
 JHS  C12   C06  C05   107.42  3.000
 JHS  C11   C06  C05   110.76  3.000
 JHS  C07   C06  C05   109.22  3.000
 JHS  H071  C07  H072  106.67  3.000
 JHS  H071  C07  C08   109.04  3.000
 JHS  H072  C07  C08   108.08  3.000
 JHS  H071  C07  C06   108.72  3.000
 JHS  H072  C07  C06   111.19  3.000
 JHS  C08   C07  C06   112.94  3.000
 JHS  H082  C08  H081  106.74  3.000
 JHS  H082  C08  O09   107.09  3.000
 JHS  H081  C08  O09   110.41  3.000
 JHS  H082  C08  C07   109.62  3.000
 JHS  H081  C08  C07   110.51  3.000
 JHS  O09   C08  C07   112.26  3.000
 JHS  C08   O09  C10   111.55  3.000
 JHS  H112  C11  H111  106.52  3.000
 JHS  H112  C11  C06   109.10  3.000
 JHS  H111  C11  C06   111.34  3.000
 JHS  H112  C11  C10   108.56  3.000
 JHS  H111  C11  C10   108.42  3.000
 JHS  C06   C11  C10   112.68  3.000
 JHS  C06   C12  C17   120.04  3.000
 JHS  C17   C12  C13   117.60  3.000
 JHS  C06   C12  C13   122.30  3.000
 JHS  H141  C14  C15   120.15  3.000
 JHS  H141  C14  C13   119.49  3.000
 JHS  C15   C14  C13   120.36  3.000
 JHS  H161  C16  C17   119.67  3.000
 JHS  H161  C16  C15   120.07  3.000
 JHS  C17   C16  C15   120.27  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
 JHS  CONST_01  C16   C17  C12  C13     0.00   0.0  0
 JHS  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 JHS  CONST_03  C12   C13  C14  C15     0.00   0.0  0
 JHS  CONST_04  C12   C17  C16  C15     0.00   0.0  0
 JHS  CONST_05  C14   C13  C12  C17     0.00   0.0  0
 JHS  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 JHS  CONST_07  C14   C13  C12  C06   180.00   0.0  0
 JHS  CONST_08  C16   C17  C12  C06   180.00   0.0  0
 JHS  CONST_09  H171  C17  C12  C13   180.00   0.0  0
 JHS  CONST_10  H151  C15  C14  C13   180.00   0.0  0
 JHS  CONST_11  H131  C13  C14  C15   180.00   0.0  0
 JHS  CONST_12  H141  C14  C13  C12   180.00   0.0  0
 JHS  CONST_13  H161  C16  C17  C12   180.00   0.0  0
 JHS  CONST_14  C05   N04  C02  C01   180.00   0.0  0
 JHS  CONST_15  C05   N04  C02  O03     0.00   0.0  0
 JHS  CONST_16  H041  N04  C02  C01     0.00   0.0  0
 JHS  Var_01    C07   C08  O09  C10    59.14  30.0  1
 JHS  Var_02    O09   C08  C07  C06   -54.87  30.0  1
 JHS  Var_03    O09   C10  C11  C06    56.23  30.0  1
 JHS  Var_04    C11   C10  O09  C08   -59.84  30.0  1
 JHS  Var_05    C06   C05  N04  C02  -107.53  30.0  3
 JHS  Var_06    H012  C01  C02  O03   -60.15  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
 JHS  chir_01  C06  C07  C11  C12  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
 JHS  plan-1  C13   0.020
 JHS  plan-1  C15   0.020
 JHS  plan-1  C17   0.020
 JHS  plan-1  C06   0.020
 JHS  plan-1  C12   0.020
 JHS  plan-1  C14   0.020
 JHS  plan-1  C16   0.020
 JHS  plan-1  H131  0.020
 JHS  plan-1  H151  0.020
 JHS  plan-1  H171  0.020
 JHS  plan-1  H141  0.020
 JHS  plan-1  H161  0.020
 JHS  plan-2  C01   0.020
 JHS  plan-2  C02   0.020
 JHS  plan-2  O03   0.020
 JHS  plan-2  N04   0.020
 JHS  plan-2  C05   0.020
 JHS  plan-2  H041  0.020

