# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:02:18 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCCc1[nH]cc(CO)n1
#
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
 OH7  OH7  N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}acetamide  ligand  32  15  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OH7
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
 OH7  C10  C  CH2   0  -0.248  -2.9235   0.0233   0.4788
 OH7  C13  C  CH3   0  -0.777  -6.6285  -0.2552  -0.2983
 OH7  O01  O  OH1   0  -0.670   6.0539   1.1315   0.2812
 OH7  C03  C  CR5   0   0.087   3.9142   0.2923  -0.2241
 OH7  C04  C  CR15  0  -0.128   3.8510  -0.4965   0.8873
 OH7  N05  N  NR15  0  -0.603   2.6232  -1.1002   0.8232
 OH7  C06  C  CR5   0   0.433   2.0009  -0.6710  -0.2940
 OH7  C07  C  CH2   0  -0.522   0.6198  -1.0819  -0.6695
 OH7  C08  C  CH2   0  -0.427  -0.4559  -0.3220   0.1103
 OH7  C09  C  CH2   0  -0.460  -1.8617  -0.7337  -0.3045
 OH7  N11  N  NH1   0  -0.629  -4.2544  -0.3991   0.1011
 OH7  C12  C  C     0   0.516  -5.3297   0.4042   0.0965
 OH7  O14  O  O     0  -0.513  -5.2785   1.5933   0.3877
 OH7  N15  N  N     0  -0.475   2.7600   0.1760  -0.9487
 OH7  H1   H  HCH2  0   0.230  -2.7680  -0.1247   1.5531
 OH7  H2   H  HCH2  0   0.241  -2.8339   1.0931   0.2901
 OH7  H3   H  HCH3  0   0.247  -6.5237  -1.3007  -0.5817
 OH7  H4   H  HCH3  0   0.264  -7.3306  -0.1930   0.5333
 OH7  H5   H  HCH3  0   0.264  -7.0692   0.2876  -1.1341
 OH7  H6   H  HOH1  0   0.460   6.7772   1.6825  -0.0296
 OH7  H7   H  HCH2  0   0.208   4.6395   2.1982  -0.8134
 OH7  H8   H  HCH2  0   0.209   5.3717   0.8489  -1.6647
 OH7  H9   H  HCR5  0   0.277   4.5424  -0.6876   1.6895
 OH7  H10  H  HNR5  0   0.413   2.2576  -1.7586   1.4926
 OH7  H11  H  HCH2  0   0.253   0.4936  -0.9031  -1.7388
 OH7  H12  H  HCH2  0   0.251   0.4951  -2.1569  -0.5105
 OH7  H13  H  HCH2  0   0.229  -0.3247  -0.4969   1.1821
 OH7  H14  H  HCH2  0   0.234  -0.3241   0.7520  -0.0485
 OH7  H15  H  HCH2  0   0.229  -1.9846  -1.8108  -0.1488
 OH7  H16  H  HCH2  0   0.233  -2.0008  -0.5520  -1.3740
 OH7  H17  H  HNH1  0   0.397  -4.3898  -1.3794  -0.0872
 OH7  C02  C  CH2   0  -0.224   5.0241   1.1781  -0.6757

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
 OH7  O01  C02  single    1.406  0.020  1.406
 OH7  C04  N05  aromatic  1.370  0.020  1.370
 OH7  C04  C03  aromatic  1.364  0.020  1.364
 OH7  N05  C06  aromatic  1.349  0.020  1.349
 OH7  C02  C03  single    1.490  0.020  1.490
 OH7  C03  N15  aromatic  1.368  0.020  1.368
 OH7  C06  N15  aromatic  1.312  0.020  1.312
 OH7  C06  C07  single    1.489  0.020  1.489
 OH7  C07  C08  single    1.531  0.020  1.531
 OH7  C08  C09  single    1.522  0.020  1.522
 OH7  C09  C10  single    1.521  0.020  1.521
 OH7  C10  N11  single    1.447  0.020  1.447
 OH7  N11  C12  single    1.342  0.020  1.342
 OH7  O14  C12  double    1.225  0.020  1.225
 OH7  C12  C13  single    1.509  0.020  1.509
 OH7  C10  H1   single    0.970  0.020  1.090
 OH7  C10  H2   single    0.970  0.020  1.090
 OH7  C13  H3   single    0.970  0.020  1.090
 OH7  C13  H4   single    0.970  0.020  1.090
 OH7  C13  H5   single    0.970  0.020  1.090
 OH7  O01  H6   single    0.850  0.020  0.980
 OH7  C02  H7   single    0.970  0.020  1.090
 OH7  C02  H8   single    0.970  0.020  1.090
 OH7  C04  H9   single    0.930  0.020  1.080
 OH7  N05  H10  single    0.860  0.020  1.020
 OH7  C07  H11  single    0.970  0.020  1.090
 OH7  C07  H12  single    0.970  0.020  1.090
 OH7  C08  H13  single    0.970  0.020  1.090
 OH7  C08  H14  single    0.970  0.020  1.090
 OH7  C09  H15  single    0.970  0.020  1.090
 OH7  C09  H16  single    0.970  0.020  1.090
 OH7  N11  H17  single    0.860  0.020  1.020

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
 OH7  H2   C10  H1   106.90  3.000
 OH7  H2   C10  N11  108.49  3.000
 OH7  H1   C10  N11  110.32  3.000
 OH7  H2   C10  C09  109.99  3.000
 OH7  H1   C10  C09  109.79  3.000
 OH7  N11  C10  C09  111.25  3.000
 OH7  H5   C13  H4   107.23  3.000
 OH7  H5   C13  H3   108.53  3.000
 OH7  H4   C13  H3   108.40  3.000
 OH7  H5   C13  C12  109.33  3.000
 OH7  H4   C13  C12  109.25  3.000
 OH7  H3   C13  C12  113.89  3.000
 OH7  H6   O01  C02  108.19  3.000
 OH7  N15  C03  C04  110.08  3.000
 OH7  N15  C03  C02  121.23  3.000
 OH7  C04  C03  C02  128.69  3.000
 OH7  H9   C04  N05  122.18  3.000
 OH7  H9   C04  C03  132.85  3.000
 OH7  N05  C04  C03  104.97  3.000
 OH7  H10  N05  C06  126.21  3.000
 OH7  H10  N05  C04  125.61  3.000
 OH7  C06  N05  C04  108.18  3.000
 OH7  N15  C06  C07  126.07  3.000
 OH7  C07  C06  N05  123.29  3.000
 OH7  N15  C06  N05  110.59  3.000
 OH7  H12  C07  H11  106.87  3.000
 OH7  H12  C07  C08  109.50  3.000
 OH7  H11  C07  C08  109.66  3.000
 OH7  H12  C07  C06  109.89  3.000
 OH7  H11  C07  C06  108.00  3.000
 OH7  C08  C07  C06  112.73  3.000
 OH7  H14  C08  H13  106.55  3.000
 OH7  H14  C08  C09  109.71  3.000
 OH7  H13  C08  C09  109.54  3.000
 OH7  H14  C08  C07  109.20  3.000
 OH7  H13  C08  C07  109.60  3.000
 OH7  C09  C08  C07  112.08  3.000
 OH7  H16  C09  H15  106.74  3.000
 OH7  H16  C09  C08  109.81  3.000
 OH7  H15  C09  C08  109.32  3.000
 OH7  H16  C09  C10  109.40  3.000
 OH7  H15  C09  C10  109.75  3.000
 OH7  C08  C09  C10  111.70  3.000
 OH7  H17  N11  C12  118.30  3.000
 OH7  H17  N11  C10  117.18  3.000
 OH7  C12  N11  C10  124.28  3.000
 OH7  O14  C12  N11  123.13  3.000
 OH7  O14  C12  C13  121.48  3.000
 OH7  N11  C12  C13  115.39  3.000
 OH7  C06  N15  C03  106.18  3.000
 OH7  H8   C02  H7   106.03  3.000
 OH7  H8   C02  C03  109.29  3.000
 OH7  H7   C02  C03  109.21  3.000
 OH7  H8   C02  O01  111.77  3.000
 OH7  H7   C02  O01  111.85  3.000
 OH7  C03  C02  O01  108.63  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
 OH7  CONST_01  C06  N05  C04  C03     0.00   0.0  0
 OH7  CONST_02  N05  C06  N15  C03     0.00   0.0  0
 OH7  CONST_03  N15  C06  N05  C04     0.00   0.0  0
 OH7  CONST_04  C06  N15  C03  C04     0.00   0.0  0
 OH7  CONST_05  N15  C03  C04  N05     0.00   0.0  0
 OH7  CONST_06  N05  C04  C03  C02   180.00   0.0  0
 OH7  CONST_07  C06  N15  C03  C02   180.00   0.0  0
 OH7  CONST_08  C07  C06  N15  C03   180.00   0.0  0
 OH7  CONST_09  C07  C06  N05  C04   180.00   0.0  0
 OH7  CONST_10  H10  N05  C04  C03   180.00   0.0  0
 OH7  CONST_11  H9   C04  N05  C06   180.00   0.0  0
 OH7  CONST_12  O14  C12  N11  C10     0.00   0.0  0
 OH7  CONST_13  C13  C12  N11  C10   180.00   0.0  0
 OH7  CONST_14  H17  N11  C12  C13     0.00   0.0  0
 OH7  Var_01    C04  C03  C02  O01    -2.20  30.0  2
 OH7  Var_02    C08  C07  C06  N05    78.64  30.0  2
 OH7  Var_03    C09  C08  C07  C06   178.87  30.0  3
 OH7  Var_04    C07  C08  C09  C10   179.81  30.0  1
 OH7  Var_05    N11  C10  C09  C08  -178.56  30.0  3
 OH7  Var_06    C12  N11  C10  C09  -147.73  30.0  3
 OH7  Var_07    H3   C13  C12  N11    -2.91  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
 OH7  plan-1  C03  0.020
 OH7  plan-1  C04  0.020
 OH7  plan-1  N05  0.020
 OH7  plan-1  C06  0.020
 OH7  plan-1  C07  0.020
 OH7  plan-1  N15  0.020
 OH7  plan-1  H9   0.020
 OH7  plan-1  H10  0.020
 OH7  plan-1  C02  0.020
 OH7  plan-2  C10  0.020
 OH7  plan-2  C13  0.020
 OH7  plan-2  N11  0.020
 OH7  plan-2  C12  0.020
 OH7  plan-2  O14  0.020
 OH7  plan-2  H17  0.020

