# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:17:50 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)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
 7HA  7HA  N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine  L-peptide  52  31  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HA
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
 7HA  C1    C   CH3   0  -0.753  -2.6118  -2.1239  -3.4296
 7HA  C2    C   CR5   0   0.318  -2.9050  -1.6459  -2.0633
 7HA  C3    C   CR5   0   0.091  -2.2673  -1.7125  -0.8705
 7HA  N4    N   N     0  -0.432  -3.0302  -1.0768   0.0846
 7HA  C5    C   CR5   0   0.511  -4.0738  -0.6587  -0.5442
 7HA  O6    O   O     0  -0.430  -4.0638  -0.9738  -1.8482
 7HA  C7    C   CR6   0  -0.017  -5.2022   0.0868  -0.0092
 7HA  C8    C   CR16  0  -0.293  -6.2598   0.4966  -0.8200
 7HA  C9    C   CR16  0  -0.194  -7.3195   1.2111  -0.2852
 7HA  C10   C   CR6   0  -0.045  -7.3202   1.5149   1.0670
 7HA  C11   C   CR16  0  -0.193  -6.2774   1.1164   1.8914
 7HA  C12   C   CR16  0  -0.288  -5.2233   0.4042   1.3494
 7HA  CL13  CL  CL    0  -0.117  -8.6432   2.4030   1.7400
 7HA  C14   C   CH2   0  -0.298  -0.9624  -2.3316  -0.5400
 7HA  O15   O   O2    0  -0.470  -0.0570  -1.2817  -0.2359
 7HA  C16   C   CR6   0   0.406   1.1876  -1.6020   0.1721
 7HA  C17   C   CR16  0  -0.392   1.6801  -2.8984   0.2651
 7HA  C18   C   CR16  0  -0.227   2.9886  -3.0989   0.6995
 7HA  C19   C   CR16  0  -0.314   3.8036  -2.0353   1.0379
 7HA  C20   C   CR6   0   0.144   3.3091  -0.7330   0.9441
 7HA  C21   C   CR16  0  -0.409   2.0121  -0.5244   0.5101
 7HA  C22   C   CH2   0  -0.410   4.1801   0.4405   1.3116
 7HA  N23   N   NT    0  -0.475   5.3518   0.5389   0.4611
 7HA  C24   C   CH2   0  -0.444   5.1562   1.0150  -0.8791
 7HA  C25   C   C     0   0.549   5.4086   2.5035  -0.9978
 7HA  O26   O   O     0  -0.433   5.6365   3.2323  -0.0690
 7HA  O27   O   OH1   0  -0.590   5.3258   2.9008  -2.2589
 7HA  C28   C   C     0   0.778   6.5900   0.3525   0.9777
 7HA  O29   O   O     0  -0.519   6.8232  -0.0212   2.1089
 7HA  O30   O   O2    0  -0.479   7.5364   0.6213   0.0798
 7HA  C31   C   CH3   0  -0.414   8.8878   0.4196   0.4823
 7HA  H1    H   HCH3  0   0.267  -3.3491  -2.8546  -3.7655
 7HA  H1A   H   HCH3  0   0.267  -2.6053  -1.3013  -4.1456
 7HA  H1B   H   HCH3  0   0.261  -1.6339  -2.5997  -3.4564
 7HA  H8    H   HCR6  0   0.270  -6.2724   0.2666  -1.8768
 7HA  H9    H   HCR6  0   0.287  -8.1346   1.5267  -0.9216
 7HA  H11   H   HCR6  0   0.287  -6.2846   1.3580   2.9453
 7HA  H12   H   HCR6  0   0.270  -4.4092   0.0920   1.9895
 7HA  H14   H   HCH2  0   0.248  -1.0727  -3.0010   0.3199
 7HA  H14A  H   HCH2  0   0.243  -0.5991  -2.9302  -1.3815
 7HA  H17   H   HCR6  0   0.283   1.0752  -3.7578   0.0100
 7HA  H18   H   HCR6  0   0.260   3.3645  -4.1112   0.7740
 7HA  H19   H   HCR6  0   0.249   4.8157  -2.2130   1.3799
 7HA  H21   H   HCR6  0   0.262   1.6222   0.4841   0.4283
 7HA  H22   H   HCH2  0   0.272   3.6054   1.3675   1.2404
 7HA  H22A  H   HCH2  0   0.285   4.5077   0.3532   2.3456
 7HA  H24   H   HCH2  0   0.309   5.7691   0.4761  -1.6026
 7HA  H24A  H   HCH2  0   0.309   4.1213   0.8213  -1.1748
 7HA  HO27  H   HOH1  0   0.485   5.4580   3.8589  -2.3204
 7HA  H31   H   HCH3  0   0.250   9.4950   0.6829  -0.3789
 7HA  H31A  H   HCH3  0   0.237   9.1578   1.0615   1.3203
 7HA  H31B  H   HCH3  0   0.237   9.0764  -0.6199   0.7497

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
 7HA  C2    C1    single    1.477  0.020  1.477
 7HA  C1    H1    single    0.970  0.020  1.090
 7HA  C1    H1A   single    0.970  0.020  1.090
 7HA  C1    H1B   single    0.970  0.020  1.090
 7HA  O6    C2    aromatic  1.357  0.020  1.357
 7HA  C2    C3    aromatic  1.354  0.020  1.354
 7HA  N4    C3    aromatic  1.378  0.020  1.378
 7HA  C3    C14   single    1.482  0.020  1.482
 7HA  C5    N4    aromatic  1.288  0.020  1.288
 7HA  C7    C5    single    1.454  0.020  1.454
 7HA  C5    O6    aromatic  1.342  0.020  1.342
 7HA  C8    C7    aromatic  1.394  0.020  1.394
 7HA  C12   C7    aromatic  1.395  0.020  1.395
 7HA  C9    C8    aromatic  1.385  0.020  1.385
 7HA  C8    H8    single    0.930  0.020  1.080
 7HA  C10   C9    aromatic  1.386  0.020  1.386
 7HA  C9    H9    single    0.930  0.020  1.080
 7HA  CL13  C10   single    1.730  0.020  1.730
 7HA  C10   C11   aromatic  1.388  0.020  1.388
 7HA  C11   C12   aromatic  1.383  0.020  1.383
 7HA  C11   H11   single    0.930  0.020  1.080
 7HA  C12   H12   single    0.930  0.020  1.080
 7HA  C14   O15   single    1.419  0.020  1.419
 7HA  C14   H14   single    0.970  0.020  1.090
 7HA  C14   H14A  single    0.970  0.020  1.090
 7HA  O15   C16   single    1.348  0.020  1.348
 7HA  C16   C21   aromatic  1.398  0.020  1.398
 7HA  C16   C17   aromatic  1.390  0.020  1.390
 7HA  C17   C18   aromatic  1.393  0.020  1.393
 7HA  C17   H17   single    0.930  0.020  1.080
 7HA  C18   C19   aromatic  1.382  0.020  1.382
 7HA  C18   H18   single    0.930  0.020  1.080
 7HA  C20   C19   aromatic  1.396  0.020  1.396
 7HA  C19   H19   single    0.930  0.020  1.080
 7HA  C21   C20   aromatic  1.383  0.020  1.383
 7HA  C20   C22   single    1.507  0.020  1.507
 7HA  C21   H21   single    0.930  0.020  1.080
 7HA  N23   C22   single    1.451  0.020  1.451
 7HA  C22   H22   single    0.970  0.020  1.090
 7HA  C22   H22A  single    0.970  0.020  1.090
 7HA  C24   N23   single    1.436  0.020  1.436
 7HA  C28   N23   single    1.354  0.020  1.354
 7HA  C24   C25   single    1.514  0.020  1.514
 7HA  C24   H24   single    0.970  0.020  1.090
 7HA  C24   H24A  single    0.970  0.020  1.090
 7HA  O26   C25   double    1.202  0.020  1.202
 7HA  C25   O27   single    1.325  0.020  1.325
 7HA  O27   HO27  single    0.850  0.020  0.980
 7HA  O30   C28   single    1.332  0.020  1.332
 7HA  C28   O29   double    1.214  0.020  1.214
 7HA  C31   O30   single    1.424  0.020  1.424
 7HA  C31   H31   single    0.970  0.020  1.090
 7HA  C31   H31A  single    0.970  0.020  1.090
 7HA  C31   H31B  single    0.970  0.020  1.090

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
 7HA  H1B   C1   H1A   107.96  3.000
 7HA  H1B   C1   H1    107.88  3.000
 7HA  H1A   C1   H1    107.88  3.000
 7HA  H1B   C1   C2    110.05  3.000
 7HA  H1A   C1   C2    111.37  3.000
 7HA  H1    C1   C2    111.56  3.000
 7HA  O6    C2   C3    106.67  3.000
 7HA  C3    C2   C1    134.87  3.000
 7HA  O6    C2   C1    118.46  3.000
 7HA  C14   C3   N4    121.72  3.000
 7HA  C14   C3   C2    129.18  3.000
 7HA  N4    C3   C2    109.10  3.000
 7HA  C5    N4   C3    105.07  3.000
 7HA  C7    C5   O6    118.93  3.000
 7HA  O6    C5   N4    113.09  3.000
 7HA  C7    C5   N4    127.98  3.000
 7HA  C5    O6   C2    106.07  3.000
 7HA  C12   C7   C8    119.20  3.000
 7HA  C12   C7   C5    119.11  3.000
 7HA  C8    C7   C5    121.69  3.000
 7HA  H8    C8   C9    118.55  3.000
 7HA  H8    C8   C7    120.96  3.000
 7HA  C9    C8   C7    120.48  3.000
 7HA  H9    C9   C10   120.65  3.000
 7HA  H9    C9   C8    120.00  3.000
 7HA  C10   C9   C8    119.35  3.000
 7HA  CL13  C10  C11   119.41  3.000
 7HA  C11   C10  C9    121.08  3.000
 7HA  CL13  C10  C9    119.51  3.000
 7HA  H11   C11  C12   120.15  3.000
 7HA  H11   C11  C10   120.65  3.000
 7HA  C12   C11  C10   119.20  3.000
 7HA  H12   C12  C11   119.37  3.000
 7HA  H12   C12  C7    119.94  3.000
 7HA  C11   C12  C7    120.69  3.000
 7HA  H14A  C14  H14   107.63  3.000
 7HA  H14A  C14  O15   110.94  3.000
 7HA  H14   C14  O15   110.37  3.000
 7HA  H14A  C14  C3    110.44  3.000
 7HA  H14   C14  C3    109.99  3.000
 7HA  O15   C14  C3    107.49  3.000
 7HA  C16   O15  C14   118.55  3.000
 7HA  C21   C16  C17   119.58  3.000
 7HA  C17   C16  O15   124.67  3.000
 7HA  C21   C16  O15   115.75  3.000
 7HA  H17   C17  C18   118.98  3.000
 7HA  H17   C17  C16   121.81  3.000
 7HA  C18   C17  C16   119.21  3.000
 7HA  H18   C18  C19   119.88  3.000
 7HA  H18   C18  C17   118.83  3.000
 7HA  C19   C18  C17   121.29  3.000
 7HA  H19   C19  C20   120.35  3.000
 7HA  H19   C19  C18   120.14  3.000
 7HA  C20   C19  C18   119.51  3.000
 7HA  C22   C20  C21   120.07  3.000
 7HA  C22   C20  C19   120.35  3.000
 7HA  C21   C20  C19   119.58  3.000
 7HA  H21   C21  C20   120.06  3.000
 7HA  H21   C21  C16   119.11  3.000
 7HA  C20   C21  C16   120.83  3.000
 7HA  H22A  C22  H22   106.75  3.000
 7HA  H22A  C22  N23   108.62  3.000
 7HA  H22   C22  N23   109.20  3.000
 7HA  H22A  C22  C20   110.07  3.000
 7HA  H22   C22  C20   109.91  3.000
 7HA  N23   C22  C20   112.13  3.000
 7HA  C28   N23  C24   121.75  3.000
 7HA  C28   N23  C22   120.35  3.000
 7HA  C24   N23  C22   117.36  3.000
 7HA  H24A  C24  H24   105.36  3.000
 7HA  H24A  C24  C25   108.10  3.000
 7HA  H24   C24  C25   109.88  3.000
 7HA  H24A  C24  N23   108.82  3.000
 7HA  H24   C24  N23   112.26  3.000
 7HA  C25   C24  N23   112.11  3.000
 7HA  O27   C25  O26   124.43  3.000
 7HA  O27   C25  C24   111.04  3.000
 7HA  O26   C25  C24   124.52  3.000
 7HA  HO27  O27  C25   110.39  3.000
 7HA  O30   C28  O29   123.63  3.000
 7HA  O29   C28  N23   124.98  3.000
 7HA  O30   C28  N23   111.39  3.000
 7HA  C31   O30  C28   117.07  3.000
 7HA  H31B  C31  H31A  109.29  3.000
 7HA  H31B  C31  H31   109.21  3.000
 7HA  H31A  C31  H31   109.17  3.000
 7HA  H31B  C31  O30   111.63  3.000
 7HA  H31A  C31  O30   111.65  3.000
 7HA  H31   C31  O30   105.78  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
 7HA  CONST_01  N4    C5   O6   C2      0.00   0.0  0
 7HA  CONST_02  C7    C5   O6   C2    180.00   0.0  0
 7HA  CONST_03  C5    N4   C3   C2      0.00   0.0  0
 7HA  CONST_04  C5    O6   C2   C3      0.00   0.0  0
 7HA  CONST_05  C7    C5   N4   C3    180.00   0.0  0
 7HA  CONST_06  O6    C5   N4   C3      0.00   0.0  0
 7HA  CONST_07  O6    C2   C3   N4      0.00   0.0  0
 7HA  CONST_08  C8    C7   C5   N4    180.00   0.0  0
 7HA  CONST_09  C12   C7   C5   N4      0.00   0.0  0
 7HA  CONST_10  C9    C8   C7   C5    180.00   0.0  0
 7HA  CONST_11  C11   C12  C7   C5    180.00   0.0  0
 7HA  CONST_12  C8    C7   C5   O6      0.00   0.0  0
 7HA  CONST_13  C12   C7   C5   O6    180.00   0.0  0
 7HA  CONST_14  C10   C9   C8   C7      0.00   0.0  0
 7HA  CONST_15  C10   C11  C12  C7      0.00   0.0  0
 7HA  CONST_16  C11   C12  C7   C8      0.00   0.0  0
 7HA  CONST_17  C11   C10  C9   C8      0.00   0.0  0
 7HA  CONST_18  C12   C7   C8   C9      0.00   0.0  0
 7HA  CONST_19  C12   C11  C10  C9      0.00   0.0  0
 7HA  CONST_20  C19   C20  C21  C16     0.00   0.0  0
 7HA  CONST_21  C19   C18  C17  C16     0.00   0.0  0
 7HA  CONST_22  C20   C21  C16  C17     0.00   0.0  0
 7HA  CONST_23  C20   C19  C18  C17     0.00   0.0  0
 7HA  CONST_24  C21   C16  C17  C18     0.00   0.0  0
 7HA  CONST_25  C21   C20  C19  C18     0.00   0.0  0
 7HA  CONST_26  C5    O6   C2   C1    180.00   0.0  0
 7HA  CONST_27  N4    C3   C2   C1    180.00   0.0  0
 7HA  CONST_28  C14   C3   N4   C5    180.00   0.0  0
 7HA  CONST_29  C14   C3   C2   O6    180.00   0.0  0
 7HA  CONST_30  CL13  C10  C9   C8    180.00   0.0  0
 7HA  CONST_31  CL13  C10  C11  C12   180.00   0.0  0
 7HA  CONST_32  C20   C21  C16  O15   180.00   0.0  0
 7HA  CONST_33  C18   C17  C16  O15   180.00   0.0  0
 7HA  CONST_34  C22   C20  C21  C16   180.00   0.0  0
 7HA  CONST_35  C22   C20  C19  C18   180.00   0.0  0
 7HA  CONST_36  H8    C8   C7   C5      0.00   0.0  0
 7HA  CONST_37  H12   C12  C7   C5      0.00   0.0  0
 7HA  CONST_38  H9    C9   C8   C7    180.00   0.0  0
 7HA  CONST_39  H11   C11  C12  C7    180.00   0.0  0
 7HA  CONST_40  H18   C18  C17  C16   180.00   0.0  0
 7HA  CONST_41  H21   C21  C16  C17   180.00   0.0  0
 7HA  CONST_42  H19   C19  C18  C17   180.00   0.0  0
 7HA  CONST_43  H17   C17  C18  C19   180.00   0.0  0
 7HA  CONST_44  HO27  O27  C25  C24   180.00   0.0  0
 7HA  Var_01    O15   C14  C3   C2    110.83  30.0  2
 7HA  Var_02    C21   C16  O15  C14  -177.39  30.0  2
 7HA  Var_03    N23   C22  C20  C19    62.14  30.0  2
 7HA  Var_04    H1    C1   C2   C3    116.81  30.0  2
 7HA  Var_05    C24   N23  C22  C20    74.40  30.0  3
 7HA  Var_06    C25   C24  N23  C22    95.17  30.0  1
 7HA  Var_07    O30   C28  N23  C22  -173.39  30.0  2
 7HA  Var_08    O26   C25  C24  N23    -5.86  30.0  3
 7HA  Var_09    H31   C31  O30  C28   179.57  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
 7HA  plan-1  C1    0.020
 7HA  plan-1  C2    0.020
 7HA  plan-1  C3    0.020
 7HA  plan-1  N4    0.020
 7HA  plan-1  C5    0.020
 7HA  plan-1  O6    0.020
 7HA  plan-1  C7    0.020
 7HA  plan-1  C14   0.020
 7HA  plan-2  C5    0.020
 7HA  plan-2  C7    0.020
 7HA  plan-2  C8    0.020
 7HA  plan-2  C9    0.020
 7HA  plan-2  C10   0.020
 7HA  plan-2  C11   0.020
 7HA  plan-2  C12   0.020
 7HA  plan-2  CL13  0.020
 7HA  plan-2  H8    0.020
 7HA  plan-2  H9    0.020
 7HA  plan-2  H11   0.020
 7HA  plan-2  H12   0.020
 7HA  plan-3  O15   0.020
 7HA  plan-3  C16   0.020
 7HA  plan-3  C17   0.020
 7HA  plan-3  C18   0.020
 7HA  plan-3  C19   0.020
 7HA  plan-3  C20   0.020
 7HA  plan-3  C21   0.020
 7HA  plan-3  C22   0.020
 7HA  plan-3  H17   0.020
 7HA  plan-3  H18   0.020
 7HA  plan-3  H19   0.020
 7HA  plan-3  H21   0.020
 7HA  plan-4  C24   0.020
 7HA  plan-4  C25   0.020
 7HA  plan-4  O26   0.020
 7HA  plan-4  O27   0.020
 7HA  plan-4  HO27  0.020
 7HA  plan-5  N23   0.020
 7HA  plan-5  C28   0.020
 7HA  plan-5  O29   0.020
 7HA  plan-5  O30   0.020

