# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:33:15 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
#
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
 N7G  N7G  (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide  ligand  51  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7G
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
 N7G  C06  C  CH3   0  -0.642    7.1488   1.8854  -0.6221
 N7G  C07  C  CT    0  -0.113    6.1348   1.0452   0.1594
 N7G  C08  C  CH3   0  -0.660    6.8837   0.0488   1.0458
 N7G  C09  C  CH3   0  -0.666    5.3045   1.9804   1.0402
 N7G  C10  C  CH1   0  -0.029    5.2271   0.3233  -0.8726
 N7G  O11  O  OH1   0  -0.665    5.9518  -0.5359  -1.7118
 N7G  C12  C  C     0   0.514    4.0969  -0.4756  -0.2219
 N7G  O13  O  O     0  -0.500    4.2731  -1.6468   0.0945
 N7G  N14  N  NH1   0  -0.636    2.9401   0.1721  -0.0524
 N7G  C15  C  CH2   0  -0.244    1.7791  -0.3914   0.6044
 N7G  C16  C  CH2   0  -0.619    0.5140   0.2288   0.0321
 N7G  C17  C  C     0   0.560   -0.7344  -0.2694   0.7315
 N7G  O18  O  O     0  -0.504   -0.7404  -0.5463   1.9241
 N7G  N19  N  NH1   0  -0.640   -1.8213  -0.3430  -0.0499
 N7G  C20  C  CH2   0  -0.250   -3.1387  -0.7298   0.4074
 N7G  C21  C  CH2   0  -0.451   -4.2236   0.0693  -0.2988
 N7G  C22  C  CH2   0  -0.431   -5.6185  -0.3538   0.1424
 N7G  C23  C  CH2   0  -0.463   -6.7190   0.4260  -0.5662
 N7G  C24  C  CH2   0  -0.119   -8.0970  -0.0109  -0.1114
 N7G  O25  O  O2    0  -0.488   -9.0781   0.7328  -0.7923
 N7G  C26  C  CH3   0  -0.396  -10.3821   0.3835  -0.4074
 N7G  H1   H  HCH3  0   0.228    7.7898   2.4382   0.0670
 N7G  H2   H  HCH3  0   0.232    7.7910   1.2665  -1.2481
 N7G  H3   H  HCH3  0   0.223    6.6498   2.6145  -1.2654
 N7G  H4   H  HCH3  0   0.230    7.5444   0.5861   1.7293
 N7G  H5   H  HCH3  0   0.232    6.2080  -0.5541   1.6528
 N7G  H6   H  HCH3  0   0.226    7.5097  -0.6272   0.4610
 N7G  H7   H  HCH3  0   0.227    4.7120   2.6796   0.4451
 N7G  H8   H  HCH3  0   0.232    4.6272   1.4419   1.7049
 N7G  H9   H  HCH3  0   0.237    5.9670   2.5758   1.6701
 N7G  H10  H  HCH1  0   0.246    4.7871   1.0973  -1.5129
 N7G  H11  H  HOH1  0   0.443    6.0145  -1.3894  -1.2650
 N7G  H12  H  HNH1  0   0.403    2.8918   1.1408  -0.3271
 N7G  H13  H  HCH2  0   0.254    1.7786  -1.4691   0.4448
 N7G  H14  H  HCH2  0   0.247    1.8304  -0.2210   1.6816
 N7G  H15  H  HCH2  0   0.282    0.5451   1.3164   0.1601
 N7G  H16  H  HCH2  0   0.267    0.4614   0.0443  -1.0429
 N7G  H17  H  HNH1  0   0.398   -1.7124  -0.1599  -1.0348
 N7G  H18  H  HCH2  0   0.231   -3.2970  -1.8004   0.2395
 N7G  H19  H  HCH2  0   0.241   -3.1935  -0.5658   1.4836
 N7G  H20  H  HCH2  0   0.230   -4.0781   1.1344  -0.0983
 N7G  H21  H  HCH2  0   0.226   -4.1304  -0.0625  -1.3820
 N7G  H22  H  HCH2  0   0.221   -5.7484  -1.4247  -0.0451
 N7G  H23  H  HCH2  0   0.221   -5.7132  -0.2192   1.2250
 N7G  H24  H  HCH2  0   0.224   -6.5939   1.4958  -0.3732
 N7G  H25  H  HCH2  0   0.224   -6.6296   0.2852  -1.6478
 N7G  H26  H  HCH2  0   0.191   -8.2273  -1.0873  -0.3002
 N7G  H27  H  HCH2  0   0.191   -8.1925   0.1292   0.9759
 N7G  H28  H  HCH3  0   0.232  -11.0799   1.0022  -0.9709
 N7G  H29  H  HCH3  0   0.202  -10.6060  -0.6692  -0.6180
 N7G  H30  H  HCH3  0   0.202  -10.5553   0.5545   0.6620

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
 N7G  C08  C07  single  1.530  0.020  1.530
 N7G  C10  O11  single  1.403  0.020  1.403
 N7G  C10  C12  single  1.529  0.020  1.529
 N7G  C10  C07  single  1.552  0.020  1.552
 N7G  O13  C12  double  1.226  0.020  1.226
 N7G  C06  C07  single  1.531  0.020  1.531
 N7G  C12  N14  single  1.337  0.020  1.337
 N7G  C07  C09  single  1.530  0.020  1.530
 N7G  N14  C15  single  1.448  0.020  1.448
 N7G  C15  C16  single  1.521  0.020  1.521
 N7G  O18  C17  double  1.224  0.020  1.224
 N7G  C16  C17  single  1.515  0.020  1.515
 N7G  C17  N19  single  1.341  0.020  1.341
 N7G  N19  C20  single  1.447  0.020  1.447
 N7G  C20  C21  single  1.521  0.020  1.521
 N7G  C21  C22  single  1.523  0.020  1.523
 N7G  C22  C23  single  1.524  0.020  1.524
 N7G  C23  C24  single  1.515  0.020  1.515
 N7G  C24  O25  single  1.407  0.020  1.407
 N7G  O25  C26  single  1.404  0.020  1.404
 N7G  C06  H1   single  0.970  0.020  1.090
 N7G  C06  H2   single  0.970  0.020  1.090
 N7G  C06  H3   single  0.970  0.020  1.090
 N7G  C08  H4   single  0.970  0.020  1.090
 N7G  C08  H5   single  0.970  0.020  1.090
 N7G  C08  H6   single  0.970  0.020  1.090
 N7G  C09  H7   single  0.970  0.020  1.090
 N7G  C09  H8   single  0.970  0.020  1.090
 N7G  C09  H9   single  0.970  0.020  1.090
 N7G  C10  H10  single  0.970  0.020  1.090
 N7G  O11  H11  single  0.850  0.020  0.980
 N7G  N14  H12  single  0.860  0.020  1.020
 N7G  C15  H13  single  0.970  0.020  1.090
 N7G  C15  H14  single  0.970  0.020  1.090
 N7G  C16  H15  single  0.970  0.020  1.090
 N7G  C16  H16  single  0.970  0.020  1.090
 N7G  N19  H17  single  0.860  0.020  1.020
 N7G  C20  H18  single  0.970  0.020  1.090
 N7G  C20  H19  single  0.970  0.020  1.090
 N7G  C21  H20  single  0.970  0.020  1.090
 N7G  C21  H21  single  0.970  0.020  1.090
 N7G  C22  H22  single  0.970  0.020  1.090
 N7G  C22  H23  single  0.970  0.020  1.090
 N7G  C23  H24  single  0.970  0.020  1.090
 N7G  C23  H25  single  0.970  0.020  1.090
 N7G  C24  H26  single  0.970  0.020  1.090
 N7G  C24  H27  single  0.970  0.020  1.090
 N7G  C26  H28  single  0.970  0.020  1.090
 N7G  C26  H29  single  0.970  0.020  1.090
 N7G  C26  H30  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
 N7G  H3   C06  H2   108.05  3.000
 N7G  H3   C06  H1   107.57  3.000
 N7G  H2   C06  H1   107.71  3.000
 N7G  H3   C06  C07  111.35  3.000
 N7G  H2   C06  C07  111.83  3.000
 N7G  H1   C06  C07  110.16  3.000
 N7G  C10  C07  C09  110.47  3.000
 N7G  C09  C07  C08  109.29  3.000
 N7G  C10  C07  C08  111.63  3.000
 N7G  C09  C07  C06  108.53  3.000
 N7G  C10  C07  C06  107.64  3.000
 N7G  C08  C07  C06  109.21  3.000
 N7G  H6   C08  H5   108.14  3.000
 N7G  H6   C08  H4   107.05  3.000
 N7G  H5   C08  H4   107.38  3.000
 N7G  H6   C08  C07  111.95  3.000
 N7G  H5   C08  C07  112.30  3.000
 N7G  H4   C08  C07  109.79  3.000
 N7G  H9   C09  H8   107.14  3.000
 N7G  H9   C09  H7   107.13  3.000
 N7G  H8   C09  H7   108.11  3.000
 N7G  H9   C09  C07  109.66  3.000
 N7G  H8   C09  C07  112.71  3.000
 N7G  H7   C09  C07  111.83  3.000
 N7G  H10  C10  C12  108.70  3.000
 N7G  H10  C10  O11  106.88  3.000
 N7G  C12  C10  O11  108.44  3.000
 N7G  H10  C10  C07  107.13  3.000
 N7G  C12  C10  C07  113.09  3.000
 N7G  O11  C10  C07  112.36  3.000
 N7G  H11  O11  C10  107.35  3.000
 N7G  N14  C12  O13  123.69  3.000
 N7G  N14  C12  C10  116.13  3.000
 N7G  O13  C12  C10  120.18  3.000
 N7G  H12  N14  C15  117.33  3.000
 N7G  H12  N14  C12  118.21  3.000
 N7G  C15  N14  C12  124.26  3.000
 N7G  H14  C15  H13  107.39  3.000
 N7G  H14  C15  C16  110.29  3.000
 N7G  H13  C15  C16  110.36  3.000
 N7G  H14  C15  N14  110.43  3.000
 N7G  H13  C15  N14  108.60  3.000
 N7G  C16  C15  N14  109.73  3.000
 N7G  H16  C16  H15  106.51  3.000
 N7G  H16  C16  C17  111.05  3.000
 N7G  H15  C16  C17  107.21  3.000
 N7G  H16  C16  C15  109.98  3.000
 N7G  H15  C16  C15  109.71  3.000
 N7G  C17  C16  C15  112.18  3.000
 N7G  N19  C17  O18  123.46  3.000
 N7G  N19  C17  C16  114.64  3.000
 N7G  O18  C17  C16  121.87  3.000
 N7G  H17  N19  C20  117.12  3.000
 N7G  H17  N19  C17  118.17  3.000
 N7G  C20  N19  C17  124.64  3.000
 N7G  H19  C20  H18  106.93  3.000
 N7G  H19  C20  C21  110.08  3.000
 N7G  H18  C20  C21  109.83  3.000
 N7G  H19  C20  N19  108.52  3.000
 N7G  H18  C20  N19  110.15  3.000
 N7G  C21  C20  N19  111.23  3.000
 N7G  H21  C21  H20  106.69  3.000
 N7G  H21  C21  C22  109.33  3.000
 N7G  H20  C21  C22  109.84  3.000
 N7G  H21  C21  C20  109.58  3.000
 N7G  H20  C21  C20  109.37  3.000
 N7G  C22  C21  C20  111.89  3.000
 N7G  H23  C22  H22  106.22  3.000
 N7G  H23  C22  C23  109.54  3.000
 N7G  H22  C22  C23  109.59  3.000
 N7G  H23  C22  C21  109.36  3.000
 N7G  H22  C22  C21  109.32  3.000
 N7G  C23  C22  C21  112.62  3.000
 N7G  H25  C23  H24  106.90  3.000
 N7G  H25  C23  C24  109.49  3.000
 N7G  H24  C23  C24  109.45  3.000
 N7G  H25  C23  C22  109.56  3.000
 N7G  H24  C23  C22  109.62  3.000
 N7G  C24  C23  C22  111.70  3.000
 N7G  H27  C24  H26  106.48  3.000
 N7G  H27  C24  O25  110.51  3.000
 N7G  H26  C24  O25  110.58  3.000
 N7G  H27  C24  C23  109.79  3.000
 N7G  H26  C24  C23  109.76  3.000
 N7G  O25  C24  C23  109.66  3.000
 N7G  C26  O25  C24  112.55  3.000
 N7G  H30  C26  H29  107.74  3.000
 N7G  H30  C26  H28  108.33  3.000
 N7G  H29  C26  H28  108.36  3.000
 N7G  H30  C26  O25  112.04  3.000
 N7G  H29  C26  O25  112.08  3.000
 N7G  H28  C26  O25  108.17  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
 N7G  CONST_01  C15  N14  C12  C10   180.00   0.0  0
 N7G  CONST_02  C15  N14  C12  O13     0.00   0.0  0
 N7G  CONST_03  C20  N19  C17  C16   180.00   0.0  0
 N7G  CONST_04  C20  N19  C17  O18     0.00   0.0  0
 N7G  CONST_05  H12  N14  C12  C10     0.00   0.0  0
 N7G  CONST_06  H17  N19  C17  C16     0.00   0.0  0
 N7G  Var_01    C16  C15  N14  C12  -150.91  30.0  3
 N7G  Var_02    C17  C16  C15  N14  -177.02  30.0  3
 N7G  Var_03    O18  C17  C16  C15    33.71  30.0  3
 N7G  Var_04    C21  C20  N19  C17   143.20  30.0  3
 N7G  Var_05    C22  C21  C20  N19   178.37  30.0  3
 N7G  Var_06    C23  C22  C21  C20  -179.37  30.0  3
 N7G  Var_07    C24  C23  C22  C21  -179.97  30.0  3
 N7G  Var_08    O25  C24  C23  C22  -179.90  30.0  3
 N7G  Var_09    H4   C08  C07  C06    58.63  30.0  3
 N7G  Var_10    H7   C09  C07  C06    63.83  30.0  3
 N7G  Var_11    H1   C06  C07  C08   -60.47  30.0  3
 N7G  Var_12    H28  C26  O25  C24   179.70  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
 N7G  chir_01  C10  O11  C12  C07  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
 N7G  plan-1  C10  0.020
 N7G  plan-1  C12  0.020
 N7G  plan-1  O13  0.020
 N7G  plan-1  N14  0.020
 N7G  plan-1  C15  0.020
 N7G  plan-1  H12  0.020
 N7G  plan-2  C16  0.020
 N7G  plan-2  C17  0.020
 N7G  plan-2  O18  0.020
 N7G  plan-2  N19  0.020
 N7G  plan-2  C20  0.020
 N7G  plan-2  H17  0.020

