# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:08:06 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[4-(benzyloxy)phenyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)Nc1ccc(OCc2ccccc2)cc1
#
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
 4BG  4BG  N-[4-(benzyloxy)phenyl]glycinamide  ligand  35  19  .  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_4BG
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
 4BG  C1    C  CR16  0  -0.295  -4.7274  -0.7139  -0.8877
 4BG  C2    C  CR16  0  -0.242  -6.0157  -0.2312  -1.0761
 4BG  C3    C  CR16  0  -0.262  -6.5647   0.6570  -0.1607
 4BG  C4    C  CR16  0  -0.243  -5.8228   1.0585   0.9433
 4BG  C5    C  CR16  0  -0.289  -4.5363   0.5727   1.1290
 4BG  C6    C  CR6   0   0.101  -3.9787  -0.3188   0.2165
 4BG  C7    C  CH2   0  -0.268  -2.5777  -0.8158   0.4034
 4BG  O8    O  O2    0  -0.471  -1.7043   0.1578  -0.1510
 4BG  C9    C  CR6   0   0.372  -0.3738  -0.0679  -0.0933
 4BG  C12   C  CR16  0  -0.339   0.4495   0.9294  -0.6134
 4BG  C13   C  CR16  0  -0.288   1.8265   0.7981  -0.6107
 4BG  C10   C  CR16  0  -0.372   0.2148  -1.2125   0.4351
 4BG  C11   C  CR16  0  -0.326   1.5973  -1.3371   0.4449
 4BG  C14   C  CR6   0   0.344   2.4228  -0.3444  -0.0717
 4BG  N15   N  NH1   0  -0.739   3.8072  -0.5675  -0.0543
 4BG  C16   C  C     0   0.514   4.8075   0.3499  -0.0672
 4BG  O17   O  O     0  -0.468   4.6310   1.5500  -0.1535
 4BG  C18   C  CH2   0  -0.418   6.1878  -0.2830   0.0143
 4BG  N19   N  NH2   0  -0.789   7.2305   0.7149   0.0004
 4BG  H1    H  HCR6  0   0.254  -4.3024  -1.4086  -1.6027
 4BG  H2    H  HCR6  0   0.258  -6.5909  -0.5510  -1.9354
 4BG  H3    H  HCR6  0   0.259  -7.5696   1.0318  -0.3049
 4BG  H4    H  HCR6  0   0.258  -6.2487   1.7472   1.6615
 4BG  H5    H  HCR6  0   0.254  -3.9625   0.8869   1.9932
 4BG  H7    H  HCH2  0   0.239  -2.3584  -0.9585   1.4672
 4BG  H7A   H  HCH2  0   0.240  -2.4445  -1.7812  -0.0968
 4BG  H12   H  HCR6  0   0.264   0.0021   1.8211  -1.0344
 4BG  H13   H  HCR6  0   0.273   2.4221   1.5895  -1.0365
 4BG  H10   H  HCR6  0   0.283  -0.3737  -2.0189   0.8507
 4BG  H11   H  HCR6  0   0.271   2.0343  -2.2342   0.8669
 4BG  HN15  H  HNH1  0   0.412   4.0849  -1.5273   0.0884
 4BG  H18   H  HCH2  0   0.266   6.2449  -0.8451   0.9512
 4BG  H18A  H  HCH2  0   0.242   6.2565  -1.0328  -0.7871
 4BG  HN19  H  HNH2  0   0.356   8.1204   0.2532   0.1321
 4BG  HN1A  H  HNH2  0   0.347   7.2772   1.1505  -0.9116

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
 4BG  C1   C2    aromatic  1.389  0.020  1.389
 4BG  C1   C6    aromatic  1.391  0.020  1.391
 4BG  C2   C3    aromatic  1.389  0.020  1.389
 4BG  C3   C4    aromatic  1.389  0.020  1.389
 4BG  C4   C5    aromatic  1.388  0.020  1.388
 4BG  C5   C6    aromatic  1.392  0.020  1.392
 4BG  C6   C7    single    1.498  0.020  1.498
 4BG  C7   O8    single    1.421  0.020  1.421
 4BG  O8   C9    single    1.351  0.020  1.351
 4BG  C9   C12   aromatic  1.394  0.020  1.394
 4BG  C9   C10   aromatic  1.391  0.020  1.391
 4BG  C12  C13   aromatic  1.383  0.020  1.383
 4BG  C13  C14   aromatic  1.397  0.020  1.397
 4BG  C10  C11   aromatic  1.388  0.020  1.388
 4BG  C11  C14   aromatic  1.391  0.020  1.391
 4BG  C14  N15   single    1.402  0.020  1.402
 4BG  N15  C16   single    1.357  0.020  1.357
 4BG  C16  O17   double    1.216  0.020  1.216
 4BG  C16  C18   single    1.521  0.020  1.521
 4BG  C18  N19   single    1.443  0.020  1.443
 4BG  C1   H1    single    0.930  0.020  1.080
 4BG  C2   H2    single    0.930  0.020  1.080
 4BG  C3   H3    single    0.930  0.020  1.080
 4BG  C4   H4    single    0.930  0.020  1.080
 4BG  C5   H5    single    0.930  0.020  1.080
 4BG  C7   H7    single    0.970  0.020  1.090
 4BG  C7   H7A   single    0.970  0.020  1.090
 4BG  C12  H12   single    0.930  0.020  1.080
 4BG  C13  H13   single    0.930  0.020  1.080
 4BG  C10  H10   single    0.930  0.020  1.080
 4BG  C11  H11   single    0.930  0.020  1.080
 4BG  N15  HN15  single    0.860  0.020  1.020
 4BG  C18  H18   single    0.970  0.020  1.090
 4BG  C18  H18A  single    0.970  0.020  1.090
 4BG  N19  HN19  single    0.890  0.020  1.040
 4BG  N19  HN1A  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
 4BG  H1    C1   C6    119.64  3.000
 4BG  H1    C1   C2    119.81  3.000
 4BG  C6    C1   C2    120.54  3.000
 4BG  H2    C2   C3    120.15  3.000
 4BG  H2    C2   C1    119.87  3.000
 4BG  C3    C2   C1    119.98  3.000
 4BG  H3    C3   C4    120.10  3.000
 4BG  H3    C3   C2    120.06  3.000
 4BG  C4    C3   C2    119.84  3.000
 4BG  H4    C4   C5    119.92  3.000
 4BG  H4    C4   C3    120.07  3.000
 4BG  C5    C4   C3    120.01  3.000
 4BG  H5    C5   C6    119.75  3.000
 4BG  H5    C5   C4    119.74  3.000
 4BG  C6    C5   C4    120.52  3.000
 4BG  C7    C6   C5    120.34  3.000
 4BG  C7    C6   C1    120.53  3.000
 4BG  C5    C6   C1    119.11  3.000
 4BG  H7A   C7   H7    107.72  3.000
 4BG  H7A   C7   O8    110.55  3.000
 4BG  H7    C7   O8    110.19  3.000
 4BG  H7A   C7   C6    110.43  3.000
 4BG  H7    C7   C6    110.58  3.000
 4BG  O8    C7   C6    107.39  3.000
 4BG  C9    O8   C7    118.32  3.000
 4BG  C10   C9   C12   118.72  3.000
 4BG  C10   C9   O8    124.78  3.000
 4BG  C12   C9   O8    116.50  3.000
 4BG  H12   C12  C13   119.36  3.000
 4BG  H12   C12  C9    119.36  3.000
 4BG  C13   C12  C9    121.29  3.000
 4BG  H13   C13  C14   121.13  3.000
 4BG  H13   C13  C12   118.65  3.000
 4BG  C14   C13  C12   120.22  3.000
 4BG  H10   C10  C11   118.19  3.000
 4BG  H10   C10  C9    121.95  3.000
 4BG  C11   C10  C9    119.86  3.000
 4BG  H11   C11  C14   119.76  3.000
 4BG  H11   C11  C10   118.61  3.000
 4BG  C14   C11  C10   121.64  3.000
 4BG  N15   C14  C11   117.89  3.000
 4BG  N15   C14  C13   123.80  3.000
 4BG  C11   C14  C13   118.28  3.000
 4BG  HN15  N15  C16   116.18  3.000
 4BG  HN15  N15  C14   115.13  3.000
 4BG  C16   N15  C14   128.31  3.000
 4BG  C18   C16  O17   123.11  3.000
 4BG  C18   C16  N15   112.78  3.000
 4BG  O17   C16  N15   124.10  3.000
 4BG  H18A  C18  H18   105.70  3.000
 4BG  H18A  C18  N19   114.79  3.000
 4BG  H18   C18  N19   109.02  3.000
 4BG  H18A  C18  C16   107.54  3.000
 4BG  H18   C18  C16   107.88  3.000
 4BG  N19   C18  C16   111.55  3.000
 4BG  HN1A  N19  HN19  105.86  3.000
 4BG  HN1A  N19  C18   109.86  3.000
 4BG  HN19  N19  C18   108.59  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
 4BG  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 4BG  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 4BG  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 4BG  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 4BG  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 4BG  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 4BG  CONST_07  C14   C13  C12  C9      0.00   0.0  0
 4BG  CONST_08  C14   C11  C10  C9      0.00   0.0  0
 4BG  CONST_09  C11   C10  C9   C12     0.00   0.0  0
 4BG  CONST_10  C11   C14  C13  C12     0.00   0.0  0
 4BG  CONST_11  C10   C9   C12  C13     0.00   0.0  0
 4BG  CONST_12  C10   C11  C14  C13     0.00   0.0  0
 4BG  CONST_13  C7    C6   C1   C2    180.00   0.0  0
 4BG  CONST_14  C7    C6   C5   C4    180.00   0.0  0
 4BG  CONST_15  C13   C12  C9   O8    180.00   0.0  0
 4BG  CONST_16  C11   C10  C9   O8    180.00   0.0  0
 4BG  CONST_17  N15   C14  C13  C12   180.00   0.0  0
 4BG  CONST_18  N15   C14  C11  C10   180.00   0.0  0
 4BG  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 4BG  CONST_20  H5    C5   C6   C1    180.00   0.0  0
 4BG  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 4BG  CONST_22  H1    C1   C2   C3    180.00   0.0  0
 4BG  CONST_23  H2    C2   C3   C4    180.00   0.0  0
 4BG  CONST_24  H13   C13  C12  C9    180.00   0.0  0
 4BG  CONST_25  H11   C11  C10  C9    180.00   0.0  0
 4BG  CONST_26  H10   C10  C9   C12   180.00   0.0  0
 4BG  CONST_27  H12   C12  C9   C10   180.00   0.0  0
 4BG  CONST_31  O17   C16  N15  C14     0.00   0.0  0
 4BG  CONST_32  C18   C16  N15  C14   180.00   0.0  0
 4BG  Var_01    O8    C7   C6   C1     94.46  30.0  2
 4BG  Var_02    C12   C9   O8   C7   -178.20  30.0  2
 4BG  Var_03    N19   C18  C16  N15  -179.92  30.0  3
 4BG  Var_04    HN19  N19  C18  C16   175.44  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
 4BG  plan-1  C1    0.020
 4BG  plan-1  C2    0.020
 4BG  plan-1  C3    0.020
 4BG  plan-1  C4    0.020
 4BG  plan-1  C5    0.020
 4BG  plan-1  C6    0.020
 4BG  plan-1  C7    0.020
 4BG  plan-1  H1    0.020
 4BG  plan-1  H2    0.020
 4BG  plan-1  H3    0.020
 4BG  plan-1  H4    0.020
 4BG  plan-1  H5    0.020
 4BG  plan-2  O8    0.020
 4BG  plan-2  C9    0.020
 4BG  plan-2  C12   0.020
 4BG  plan-2  C13   0.020
 4BG  plan-2  C10   0.020
 4BG  plan-2  C11   0.020
 4BG  plan-2  C14   0.020
 4BG  plan-2  N15   0.020
 4BG  plan-2  H12   0.020
 4BG  plan-2  H13   0.020
 4BG  plan-2  H10   0.020
 4BG  plan-2  H11   0.020
 4BG  plan-3  C14   0.020
 4BG  plan-3  N15   0.020
 4BG  plan-3  C16   0.020
 4BG  plan-3  O17   0.020
 4BG  plan-3  C18   0.020
 4BG  plan-3  HN15  0.020

