# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:57:21 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO
#
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
 HBG  HBG  N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide  ligand  63  32  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HBG
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
 HBG  C01  C  CH3   0  -0.731   4.6998  -2.8563   0.3544
 HBG  C02  C  CR6   0   0.138   3.2361  -3.0795   0.1107
 HBG  C03  C  CR16  0  -0.350   2.8043  -4.0557  -0.7820
 HBG  C04  C  CR6   0   0.129   1.4522  -4.3134  -0.9943
 HBG  C05  C  CH3   0  -0.723   1.0186  -5.3954  -1.9401
 HBG  C06  C  CR16  0  -0.352   0.5150  -3.5646  -0.2901
 HBG  C07  C  CR6   0  -0.032   0.9260  -2.5655   0.5850
 HBG  C08  C  C     0   0.525  -0.1132  -1.8206   1.3640
 HBG  C11  C  CH2   0  -0.459   0.4521   0.1952   0.0737
 HBG  C12  C  C     0   0.559   1.6937   0.9422   0.5554
 HBG  C15  C  CH1   0  -0.052   3.6546   2.2134  -0.2285
 HBG  C16  C  CH2   0  -0.446   3.8133   3.2954  -1.2926
 HBG  C17  C  CH2   0  -0.438   5.1299   4.0464  -1.1197
 HBG  C18  C  CH2   0  -0.433   6.3197   3.0923  -1.1207
 HBG  C19  C  CH2   0  -0.437   6.1608   2.0144  -0.0539
 HBG  C20  C  CH2   0  -0.433   4.8482   1.2577  -0.2283
 HBG  C21  C  CH2   0  -0.431  -1.1615   0.3043   1.9227
 HBG  C22  C  CR6   0   0.141  -2.4523   0.5601   1.1870
 HBG  C23  C  CR16  0  -0.283  -3.3704  -0.4688   0.9782
 HBG  C24  C  CR16  0  -0.249  -4.5399  -0.2385   0.2773
 HBG  C25  C  CR6   0  -0.070  -4.8291   1.0321  -0.2192
 HBG  C26  C  C     0   0.500  -6.0988   1.2146  -0.9822
 HBG  C30  C  CR16  0  -0.268  -3.9142   2.0608  -0.0187
 HBG  C31  C  CR16  0  -0.295  -2.7381   1.8218   0.6792
 HBG  C32  C  CR16  0  -0.338   2.2800  -2.3272   0.7870
 HBG  N10  N  NT    0  -0.421  -0.2312  -0.4938   1.1358
 HBG  N14  N  NH1   0  -0.639   2.4042   1.5034  -0.4298
 HBG  N28  N  NH1   0  -0.384  -6.5843   2.4751  -0.9612
 HBG  O09  O  O     0  -0.485  -0.8140  -2.4218   2.1655
 HBG  O13  O  O     0  -0.493   1.9804   1.0218   1.7404
 HBG  O27  O  O     0  -0.460  -6.6306   0.3015  -1.5873
 HBG  O29  O  OH1   0  -0.539  -7.8072   2.7166  -1.5118
 HBG  H1   H  HCH3  0   0.253   5.0580  -3.4835   1.1733
 HBG  H2   H  HCH3  0   0.246   5.2937  -3.1023  -0.5252
 HBG  H3   H  HCH3  0   0.247   4.9075  -1.8220   0.6264
 HBG  H4   H  HCR6  0   0.244   3.5422  -4.6329  -1.3294
 HBG  H5   H  HCH3  0   0.251   0.9604  -6.3579  -1.4277
 HBG  H6   H  HCH3  0   0.245   0.0340  -5.1919  -2.3594
 HBG  H7   H  HCH3  0   0.245   1.7214  -5.5101  -2.7646
 HBG  H8   H  HCR6  0   0.251  -0.5424  -3.7500  -0.4413
 HBG  H9   H  HCH2  0   0.305  -0.2362   0.9136  -0.3829
 HBG  H10  H  HCH2  0   0.305   0.7173  -0.4956  -0.7265
 HBG  H11  H  HCH1  0   0.238   3.6018   2.7012   0.7488
 HBG  H12  H  HCH2  0   0.219   3.7893   2.8339  -2.2871
 HBG  H13  H  HCH2  0   0.242   2.9684   3.9860  -1.2425
 HBG  H14  H  HCH2  0   0.234   5.2362   4.7871  -1.9152
 HBG  H15  H  HCH2  0   0.215   5.1095   4.6059  -0.1782
 HBG  H16  H  HCH2  0   0.212   6.3967   2.6161  -2.1041
 HBG  H17  H  HCH2  0   0.231   7.2489   3.6459  -0.9681
 HBG  H18  H  HCH2  0   0.234   6.9999   1.3163  -0.0880
 HBG  H19  H  HCH2  0   0.214   6.1819   2.4769   0.9388
 HBG  H20  H  HCH2  0   0.239   4.7247   0.5209   0.5696
 HBG  H21  H  HCH2  0   0.214   4.8605   0.7020  -1.1726
 HBG  H22  H  HCH2  0   0.279  -0.6771   1.2505   2.1656
 HBG  H23  H  HCH2  0   0.285  -1.3542  -0.2076   2.8636
 HBG  H24  H  HCR6  0   0.261  -3.1682  -1.4578   1.3692
 HBG  H25  H  HCR6  0   0.263  -5.2393  -1.0491   0.1221
 HBG  H26  H  HCR6  0   0.266  -4.0887   3.0499  -0.4223
 HBG  H27  H  HCR6  0   0.264  -2.0328   2.6319   0.8215
 HBG  H28  H  HCR6  0   0.254   2.5982  -1.5606   1.4829
 HBG  H29  H  HNH1  0   0.399   2.1269   1.3223  -1.3831
 HBG  H30  H  HNH1  0   0.419  -6.3214   3.1347  -0.2425
 HBG  H31  H  HOH1  0   0.480  -7.6349   3.1220  -2.3711

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
 HBG  C18  C17  single    1.525  0.020  1.525
 HBG  C18  C19  single    1.525  0.020  1.525
 HBG  C17  C16  single    1.526  0.020  1.526
 HBG  C19  C20  single    1.525  0.020  1.525
 HBG  C16  C15  single    1.526  0.020  1.526
 HBG  C20  C15  single    1.529  0.020  1.529
 HBG  C15  N14  single    1.452  0.020  1.452
 HBG  C01  C02  single    1.501  0.020  1.501
 HBG  N14  C12  single    1.338  0.020  1.338
 HBG  C02  C32  aromatic  1.392  0.020  1.392
 HBG  C02  C03  aromatic  1.392  0.020  1.392
 HBG  C12  O13  double    1.222  0.020  1.222
 HBG  C12  C11  single    1.527  0.020  1.527
 HBG  C32  C07  aromatic  1.390  0.020  1.390
 HBG  C21  N10  single    1.457  0.020  1.457
 HBG  C21  C22  single    1.508  0.020  1.508
 HBG  C31  C22  aromatic  1.390  0.020  1.390
 HBG  C31  C30  aromatic  1.388  0.020  1.388
 HBG  N10  C11  single    1.439  0.020  1.439
 HBG  N10  C08  single    1.351  0.020  1.351
 HBG  C22  C23  aromatic  1.395  0.020  1.395
 HBG  C30  C25  aromatic  1.391  0.020  1.391
 HBG  C03  C04  aromatic  1.393  0.020  1.393
 HBG  C07  C08  single    1.497  0.020  1.497
 HBG  C07  C06  aromatic  1.390  0.020  1.390
 HBG  C08  O09  double    1.223  0.020  1.223
 HBG  C23  C24  aromatic  1.383  0.020  1.383
 HBG  C25  C24  aromatic  1.394  0.020  1.394
 HBG  C25  C26  single    1.493  0.020  1.493
 HBG  C06  C04  aromatic  1.391  0.020  1.391
 HBG  C04  C05  single    1.501  0.020  1.501
 HBG  O27  C26  double    1.218  0.020  1.218
 HBG  C26  N28  single    1.351  0.020  1.351
 HBG  N28  O29  single    1.363  0.020  1.363
 HBG  C01  H1   single    0.970  0.020  1.090
 HBG  C01  H2   single    0.970  0.020  1.090
 HBG  C01  H3   single    0.970  0.020  1.090
 HBG  C03  H4   single    0.930  0.020  1.080
 HBG  C05  H5   single    0.970  0.020  1.090
 HBG  C05  H6   single    0.970  0.020  1.090
 HBG  C05  H7   single    0.970  0.020  1.090
 HBG  C06  H8   single    0.930  0.020  1.080
 HBG  C11  H9   single    0.970  0.020  1.090
 HBG  C11  H10  single    0.970  0.020  1.090
 HBG  C15  H11  single    0.970  0.020  1.090
 HBG  C16  H12  single    0.970  0.020  1.090
 HBG  C16  H13  single    0.970  0.020  1.090
 HBG  C17  H14  single    0.970  0.020  1.090
 HBG  C17  H15  single    0.970  0.020  1.090
 HBG  C18  H16  single    0.970  0.020  1.090
 HBG  C18  H17  single    0.970  0.020  1.090
 HBG  C19  H18  single    0.970  0.020  1.090
 HBG  C19  H19  single    0.970  0.020  1.090
 HBG  C20  H20  single    0.970  0.020  1.090
 HBG  C20  H21  single    0.970  0.020  1.090
 HBG  C21  H22  single    0.970  0.020  1.090
 HBG  C21  H23  single    0.970  0.020  1.090
 HBG  C23  H24  single    0.930  0.020  1.080
 HBG  C24  H25  single    0.930  0.020  1.080
 HBG  C30  H26  single    0.930  0.020  1.080
 HBG  C31  H27  single    0.930  0.020  1.080
 HBG  C32  H28  single    0.930  0.020  1.080
 HBG  N14  H29  single    0.860  0.020  1.020
 HBG  N28  H30  single    0.890  0.020  1.040
 HBG  O29  H31  single    0.850  0.020  0.980

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
 HBG  H3   C01  H2   108.18  3.000
 HBG  H3   C01  H1   107.19  3.000
 HBG  H2   C01  H1   107.27  3.000
 HBG  H3   C01  C02  111.58  3.000
 HBG  H2   C01  C02  111.53  3.000
 HBG  H1   C01  C02  110.88  3.000
 HBG  C32  C02  C03  118.54  3.000
 HBG  C03  C02  C01  120.75  3.000
 HBG  C32  C02  C01  120.71  3.000
 HBG  H4   C03  C04  119.01  3.000
 HBG  H4   C03  C02  119.06  3.000
 HBG  C04  C03  C02  121.93  3.000
 HBG  C06  C04  C05  120.82  3.000
 HBG  C05  C04  C03  120.65  3.000
 HBG  C06  C04  C03  118.51  3.000
 HBG  H7   C05  H6   108.15  3.000
 HBG  H7   C05  H5   107.27  3.000
 HBG  H6   C05  H5   107.29  3.000
 HBG  H7   C05  C04  111.49  3.000
 HBG  H6   C05  C04  111.65  3.000
 HBG  H5   C05  C04  110.80  3.000
 HBG  H8   C06  C07  119.94  3.000
 HBG  H8   C06  C04  119.63  3.000
 HBG  C07  C06  C04  120.42  3.000
 HBG  C32  C07  C08  121.02  3.000
 HBG  C08  C07  C06  118.68  3.000
 HBG  C32  C07  C06  120.19  3.000
 HBG  O09  C08  N10  122.91  3.000
 HBG  O09  C08  C07  119.62  3.000
 HBG  N10  C08  C07  117.47  3.000
 HBG  H10  C11  H9   105.23  3.000
 HBG  H10  C11  N10  110.73  3.000
 HBG  H9   C11  N10  108.88  3.000
 HBG  H10  C11  C12  110.11  3.000
 HBG  H9   C11  C12  108.78  3.000
 HBG  N10  C11  C12  112.80  3.000
 HBG  O13  C12  N14  124.21  3.000
 HBG  O13  C12  C11  121.92  3.000
 HBG  N14  C12  C11  113.87  3.000
 HBG  H11  C15  N14  107.49  3.000
 HBG  H11  C15  C20  108.44  3.000
 HBG  N14  C15  C20  111.51  3.000
 HBG  H11  C15  C16  108.18  3.000
 HBG  N14  C15  C16  109.86  3.000
 HBG  C20  C15  C16  111.23  3.000
 HBG  H13  C16  H12  106.90  3.000
 HBG  H13  C16  C17  110.55  3.000
 HBG  H12  C16  C17  109.20  3.000
 HBG  H13  C16  C15  109.62  3.000
 HBG  H12  C16  C15  109.38  3.000
 HBG  C17  C16  C15  111.09  3.000
 HBG  H15  C17  H14  106.34  3.000
 HBG  H15  C17  C18  109.55  3.000
 HBG  H14  C17  C18  110.35  3.000
 HBG  H15  C17  C16  109.45  3.000
 HBG  H14  C17  C16  109.59  3.000
 HBG  C18  C17  C16  111.42  3.000
 HBG  H17  C18  H16  106.62  3.000
 HBG  H17  C18  C19  110.43  3.000
 HBG  H16  C18  C19  109.15  3.000
 HBG  H17  C18  C17  110.27  3.000
 HBG  H16  C18  C17  109.12  3.000
 HBG  C19  C18  C17  111.13  3.000
 HBG  H19  C19  H18  106.46  3.000
 HBG  H19  C19  C20  109.25  3.000
 HBG  H18  C19  C20  109.92  3.000
 HBG  H19  C19  C18  109.48  3.000
 HBG  H18  C19  C18  110.49  3.000
 HBG  C20  C19  C18  111.13  3.000
 HBG  H21  C20  H20  106.77  3.000
 HBG  H21  C20  C19  109.91  3.000
 HBG  H20  C20  C19  110.38  3.000
 HBG  H21  C20  C15  109.01  3.000
 HBG  H20  C20  C15  109.46  3.000
 HBG  C19  C20  C15  111.21  3.000
 HBG  H23  C21  H22  107.11  3.000
 HBG  H23  C21  N10  108.81  3.000
 HBG  H22  C21  N10  108.18  3.000
 HBG  H23  C21  C22  110.50  3.000
 HBG  H22  C21  C22  109.99  3.000
 HBG  N10  C21  C22  112.10  3.000
 HBG  C31  C22  C23  118.66  3.000
 HBG  C23  C22  C21  120.76  3.000
 HBG  C31  C22  C21  120.56  3.000
 HBG  H24  C23  C24  119.55  3.000
 HBG  H24  C23  C22  119.80  3.000
 HBG  C24  C23  C22  120.65  3.000
 HBG  H25  C24  C25  119.84  3.000
 HBG  H25  C24  C23  119.65  3.000
 HBG  C25  C24  C23  120.51  3.000
 HBG  C30  C25  C26  122.87  3.000
 HBG  C26  C25  C24  118.02  3.000
 HBG  C30  C25  C24  119.08  3.000
 HBG  O27  C26  N28  123.40  3.000
 HBG  N28  C26  C25  114.32  3.000
 HBG  O27  C26  C25  122.27  3.000
 HBG  H26  C30  C31  118.77  3.000
 HBG  H26  C30  C25  121.06  3.000
 HBG  C31  C30  C25  120.15  3.000
 HBG  H27  C31  C30  119.26  3.000
 HBG  H27  C31  C22  119.80  3.000
 HBG  C30  C31  C22  120.94  3.000
 HBG  H28  C32  C07  120.07  3.000
 HBG  H28  C32  C02  119.53  3.000
 HBG  C07  C32  C02  120.40  3.000
 HBG  C21  N10  C11  116.09  3.000
 HBG  C11  N10  C08  123.60  3.000
 HBG  C21  N10  C08  120.17  3.000
 HBG  H29  N14  C15  117.09  3.000
 HBG  H29  N14  C12  118.32  3.000
 HBG  C15  N14  C12  124.07  3.000
 HBG  H30  N28  O29  113.90  3.000
 HBG  H30  N28  C26  121.79  3.000
 HBG  O29  N28  C26  118.79  3.000
 HBG  H31  O29  N28  105.89  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
 HBG  CONST_01  C06  C07  C32  C02     0.00   0.0  0
 HBG  CONST_02  C06  C04  C03  C02     0.00   0.0  0
 HBG  CONST_03  C07  C32  C02  C03     0.00   0.0  0
 HBG  CONST_04  C07  C06  C04  C03     0.00   0.0  0
 HBG  CONST_05  C32  C02  C03  C04     0.00   0.0  0
 HBG  CONST_06  C32  C07  C06  C04     0.00   0.0  0
 HBG  CONST_07  C25  C30  C31  C22     0.00   0.0  0
 HBG  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 HBG  CONST_09  C30  C31  C22  C23     0.00   0.0  0
 HBG  CONST_10  C30  C25  C24  C23     0.00   0.0  0
 HBG  CONST_11  C31  C22  C23  C24     0.00   0.0  0
 HBG  CONST_12  C31  C30  C25  C24     0.00   0.0  0
 HBG  CONST_13  C07  C32  C02  C01   180.00   0.0  0
 HBG  CONST_14  C04  C03  C02  C01   180.00   0.0  0
 HBG  CONST_15  C08  C07  C32  C02   180.00   0.0  0
 HBG  CONST_16  C05  C04  C03  C02   180.00   0.0  0
 HBG  CONST_17  C08  C07  C06  C04   180.00   0.0  0
 HBG  CONST_18  C07  C06  C04  C05   180.00   0.0  0
 HBG  CONST_19  C30  C31  C22  C21   180.00   0.0  0
 HBG  CONST_20  C24  C23  C22  C21   180.00   0.0  0
 HBG  CONST_21  C26  C25  C24  C23   180.00   0.0  0
 HBG  CONST_22  C31  C30  C25  C26   180.00   0.0  0
 HBG  CONST_23  H28  C32  C02  C03   180.00   0.0  0
 HBG  CONST_24  H8   C06  C04  C03   180.00   0.0  0
 HBG  CONST_25  H4   C03  C04  C06   180.00   0.0  0
 HBG  CONST_26  H26  C30  C31  C22   180.00   0.0  0
 HBG  CONST_27  H25  C24  C23  C22   180.00   0.0  0
 HBG  CONST_28  H27  C31  C22  C23   180.00   0.0  0
 HBG  CONST_29  H24  C23  C24  C25   180.00   0.0  0
 HBG  CONST_30  C21  N10  C08  C07   180.00   0.0  0
 HBG  CONST_31  C11  N10  C08  C07     0.00   0.0  0
 HBG  CONST_32  C15  N14  C12  C11   180.00   0.0  0
 HBG  CONST_33  O13  C12  N14  C15     0.00   0.0  0
 HBG  CONST_34  O29  N28  C26  C25   180.00   0.0  0
 HBG  CONST_36  O09  C08  N10  C11   180.00   0.0  0
 HBG  CONST_37  O09  C08  N10  C21     0.00   0.0  0
 HBG  CONST_38  O29  N28  C26  O27     0.00   0.0  0
 HBG  CONST_39  H29  N14  C12  C11     0.00   0.0  0
 HBG  Var_01    C18  C17  C16  C15    55.39  30.0  1
 HBG  Var_02    C18  C19  C20  C15   -55.63  30.0  1
 HBG  Var_03    C19  C18  C17  C16   -55.63  30.0  1
 HBG  Var_04    C20  C19  C18  C17    55.65  30.0  1
 HBG  Var_05    N10  C08  C07  C06  -116.89  30.0  2
 HBG  Var_06    N10  C21  C22  C23    71.16  30.0  2
 HBG  Var_07    O27  C26  C25  C24   -26.73  30.0  2
 HBG  Var_08    H1   C01  C02  C03   -89.84  30.0  2
 HBG  Var_09    H5   C05  C04  C03    87.31  30.0  2
 HBG  Var_10    C22  C21  N10  C08   -99.68  30.0  1
 HBG  Var_11    C12  C11  N10  C08  -100.62  30.0  3
 HBG  Var_12    N14  C12  C11  N10   175.03  30.0  1

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
 HBG  chir_01  C15  C16  C20  N14  positiv

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
 HBG  plan-1  C01  0.020
 HBG  plan-1  C02  0.020
 HBG  plan-1  C03  0.020
 HBG  plan-1  C04  0.020
 HBG  plan-1  C05  0.020
 HBG  plan-1  C06  0.020
 HBG  plan-1  C07  0.020
 HBG  plan-1  C08  0.020
 HBG  plan-1  C32  0.020
 HBG  plan-1  H4   0.020
 HBG  plan-1  H8   0.020
 HBG  plan-1  H28  0.020
 HBG  plan-2  C21  0.020
 HBG  plan-2  C22  0.020
 HBG  plan-2  C23  0.020
 HBG  plan-2  C24  0.020
 HBG  plan-2  C25  0.020
 HBG  plan-2  C26  0.020
 HBG  plan-2  C30  0.020
 HBG  plan-2  C31  0.020
 HBG  plan-2  H24  0.020
 HBG  plan-2  H25  0.020
 HBG  plan-2  H26  0.020
 HBG  plan-2  H27  0.020
 HBG  plan-3  C11  0.020
 HBG  plan-3  C12  0.020
 HBG  plan-3  C15  0.020
 HBG  plan-3  N14  0.020
 HBG  plan-3  O13  0.020
 HBG  plan-3  H29  0.020
 HBG  plan-4  C25  0.020
 HBG  plan-4  C26  0.020
 HBG  plan-4  N28  0.020
 HBG  plan-4  O27  0.020
 HBG  plan-4  O29  0.020
 HBG  plan-4  H30  0.020
 HBG  plan-5  C07  0.020
 HBG  plan-5  C08  0.020
 HBG  plan-5  C11  0.020
 HBG  plan-5  C21  0.020
 HBG  plan-5  N10  0.020
 HBG  plan-5  O09  0.020

