# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:14:43 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(NC(=O)CN2CCOCC2)c1C
#
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
 NT7  NT7  N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide  ligand  38  18  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NT7
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
 NT7  N1   N  NH1   0  -0.742   0.8279   0.2910   0.5553
 NT7  C4   C  CR16  0  -0.265   3.4645  -2.2333   0.0374
 NT7  C5   C  CR16  0  -0.291   2.2228  -1.6735   0.2808
 NT7  C6   C  CR6   0   0.301   2.0850  -0.2898   0.2853
 NT7  C7   C  C     0   0.516  -0.3125   0.0242  -0.1293
 NT7  C8   C  CH2   0  -0.414  -1.4726   0.9211   0.2773
 NT7  C10  C  CH2   0  -0.188  -4.5104  -1.2361   0.0806
 NT7  C13  C  CR6   0   0.024   3.1798   0.5496   0.0495
 NT7  C1   C  CH3   0  -0.746   5.6544   0.8233  -0.4141
 NT7  C11  C  CH2   0  -0.189  -5.0633   0.8779  -0.7072
 NT7  C12  C  CH2   0  -0.305  -3.7648   1.4481  -0.1714
 NT7  C14  C  CH3   0  -0.753   2.9816   2.0393   0.0439
 NT7  C2   C  CR6   0   0.062   4.4387  -0.0267  -0.1719
 NT7  C3   C  CR16  0  -0.303   4.5613  -1.4135  -0.1821
 NT7  C9   C  CH2   0  -0.309  -3.1935  -0.7187   0.6265
 NT7  N2   N  NT    0  -0.418  -2.7430   0.4163  -0.1605
 NT7  O1   O  O     0  -0.461  -0.3901  -0.8173  -1.0021
 NT7  O2   O  O2    0  -0.485  -5.4964  -0.2276   0.0550
 NT7  H1   H  HNH1  0   0.409   0.8054   1.0542   1.2150
 NT7  H2   H  HCR6  0   0.254   3.5805  -3.3093   0.0330
 NT7  H3   H  HCR6  0   0.259   1.3694  -2.3049   0.4853
 NT7  H4   H  HCH2  0   0.234  -1.4331   1.1034   1.3645
 NT7  H5   H  HCH2  0   0.288  -1.2942   1.8934  -0.1954
 NT7  H7   H  HCH2  0   0.237  -4.8847  -2.0437   0.7115
 NT7  H8   H  HCH3  0   0.246   5.8276   1.5291   0.3997
 NT7  H9   H  HCH3  0   0.251   6.5460   0.2050  -0.5092
 NT7  H10  H  HCH3  0   0.247   5.5636   1.4094  -1.3307
 NT7  H11  H  HCH2  0   0.238  -5.8498   1.6325  -0.6663
 NT7  H12  H  HCH2  0   0.201  -4.9257   0.5886  -1.7588
 NT7  H13  H  HCH2  0   0.245  -3.4450   2.2699  -0.8171
 NT7  H14  H  HCH2  0   0.200  -3.9363   1.8715   0.8331
 NT7  H15  H  HCH3  0   0.252   2.8448   2.4332   1.0546
 NT7  H16  H  HCH3  0   0.261   3.8290   2.5648  -0.3889
 NT7  H17  H  HCH3  0   0.248   2.0967   2.3200  -0.5287
 NT7  H18  H  HCR6  0   0.246   5.5332  -1.8567  -0.3627
 NT7  H19  H  HCH2  0   0.201  -3.3143  -0.4478   1.6897
 NT7  H20  H  HCH2  0   0.247  -2.4575  -1.5231   0.5785
 NT7  H6   H  HCH2  0   0.201  -4.3500  -1.6420  -0.9283

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
 NT7  C1   C2   single    1.503  0.020  1.503
 NT7  C3   C2   aromatic  1.392  0.020  1.392
 NT7  C3   C4   aromatic  1.387  0.020  1.387
 NT7  C2   C13  aromatic  1.402  0.020  1.402
 NT7  C4   C5   aromatic  1.384  0.020  1.384
 NT7  C5   C6   aromatic  1.391  0.020  1.391
 NT7  C13  C6   aromatic  1.400  0.020  1.400
 NT7  C13  C14  single    1.503  0.020  1.503
 NT7  C6   N1   single    1.411  0.020  1.411
 NT7  N1   C7   single    1.357  0.020  1.357
 NT7  C7   O1   double    1.215  0.020  1.215
 NT7  C7   C8   single    1.522  0.020  1.522
 NT7  C12  C11  single    1.516  0.020  1.516
 NT7  C12  N2   single    1.452  0.020  1.452
 NT7  O2   C11  single    1.411  0.020  1.411
 NT7  O2   C10  single    1.411  0.020  1.411
 NT7  C9   N2   single    1.453  0.020  1.453
 NT7  C9   C10  single    1.517  0.020  1.517
 NT7  C8   N2   single    1.435  0.020  1.435
 NT7  N1   H1   single    0.860  0.020  1.020
 NT7  C4   H2   single    0.930  0.020  1.080
 NT7  C5   H3   single    0.930  0.020  1.080
 NT7  C8   H4   single    0.970  0.020  1.090
 NT7  C8   H5   single    0.970  0.020  1.090
 NT7  C10  H6   single    0.970  0.020  1.090
 NT7  C10  H7   single    0.970  0.020  1.090
 NT7  C1   H8   single    0.970  0.020  1.090
 NT7  C1   H9   single    0.970  0.020  1.090
 NT7  C1   H10  single    0.970  0.020  1.090
 NT7  C11  H11  single    0.970  0.020  1.090
 NT7  C11  H12  single    0.970  0.020  1.090
 NT7  C12  H13  single    0.970  0.020  1.090
 NT7  C12  H14  single    0.970  0.020  1.090
 NT7  C14  H15  single    0.970  0.020  1.090
 NT7  C14  H16  single    0.970  0.020  1.090
 NT7  C14  H17  single    0.970  0.020  1.090
 NT7  C3   H18  single    0.930  0.020  1.080
 NT7  C9   H19  single    0.970  0.020  1.090
 NT7  C9   H20  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
 NT7  H1   N1   C7   117.38  3.000
 NT7  H1   N1   C6   117.15  3.000
 NT7  C7   N1   C6   124.86  3.000
 NT7  H2   C4   C3   120.16  3.000
 NT7  H2   C4   C5   119.94  3.000
 NT7  C3   C4   C5   119.89  3.000
 NT7  H3   C5   C6   120.16  3.000
 NT7  H3   C5   C4   120.36  3.000
 NT7  C6   C5   C4   119.48  3.000
 NT7  C13  C6   C5   121.25  3.000
 NT7  C13  C6   N1   118.84  3.000
 NT7  C5   C6   N1   119.90  3.000
 NT7  O1   C7   C8   123.47  3.000
 NT7  C8   C7   N1   112.96  3.000
 NT7  O1   C7   N1   123.53  3.000
 NT7  H5   C8   H4   105.83  3.000
 NT7  H5   C8   N2   108.94  3.000
 NT7  H4   C8   N2   112.98  3.000
 NT7  H5   C8   C7   106.47  3.000
 NT7  H4   C8   C7   109.48  3.000
 NT7  N2   C8   C7   112.70  3.000
 NT7  H7   C10  H6   107.91  3.000
 NT7  H7   C10  O2   107.45  3.000
 NT7  H6   C10  O2   110.44  3.000
 NT7  H7   C10  C9   110.02  3.000
 NT7  H6   C10  C9   109.25  3.000
 NT7  O2   C10  C9   111.69  3.000
 NT7  C2   C13  C14  121.68  3.000
 NT7  C14  C13  C6   119.47  3.000
 NT7  C2   C13  C6   118.84  3.000
 NT7  H10  C1   H9   107.43  3.000
 NT7  H10  C1   H8   106.98  3.000
 NT7  H9   C1   H8   107.60  3.000
 NT7  H10  C1   C2   111.81  3.000
 NT7  H9   C1   C2   110.80  3.000
 NT7  H8   C1   C2   111.97  3.000
 NT7  H12  C11  H11  107.95  3.000
 NT7  H12  C11  O2   110.42  3.000
 NT7  H11  C11  O2   107.49  3.000
 NT7  H12  C11  C12  109.26  3.000
 NT7  H11  C11  C12  110.13  3.000
 NT7  O2   C11  C12  111.51  3.000
 NT7  H14  C12  H13  107.15  3.000
 NT7  H14  C12  N2   112.04  3.000
 NT7  H13  C12  N2   109.44  3.000
 NT7  H14  C12  C11  109.45  3.000
 NT7  H13  C12  C11  108.94  3.000
 NT7  N2   C12  C11  109.76  3.000
 NT7  H17  C14  H16  107.40  3.000
 NT7  H17  C14  H15  106.92  3.000
 NT7  H16  C14  H15  106.94  3.000
 NT7  H17  C14  C13  111.35  3.000
 NT7  H16  C14  C13  112.21  3.000
 NT7  H15  C14  C13  111.73  3.000
 NT7  C3   C2   C1   119.40  3.000
 NT7  C3   C2   C13  119.32  3.000
 NT7  C1   C2   C13  121.28  3.000
 NT7  H18  C3   C2   119.19  3.000
 NT7  H18  C3   C4   119.60  3.000
 NT7  C2   C3   C4   121.20  3.000
 NT7  H20  C9   H19  107.28  3.000
 NT7  H20  C9   N2   110.05  3.000
 NT7  H19  C9   N2   111.35  3.000
 NT7  H20  C9   C10  108.56  3.000
 NT7  H19  C9   C10  109.60  3.000
 NT7  N2   C9   C10  109.93  3.000
 NT7  C9   N2   C12  109.94  3.000
 NT7  C9   N2   C8   112.58  3.000
 NT7  C12  N2   C8   112.03  3.000
 NT7  C11  O2   C10  110.82  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
 NT7  CONST_01  C13  C2   C3   C4      0.00   0.0  0
 NT7  CONST_02  C13  C6   C5   C4      0.00   0.0  0
 NT7  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 NT7  CONST_04  C2   C13  C6   C5      0.00   0.0  0
 NT7  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 NT7  CONST_06  C3   C2   C13  C6      0.00   0.0  0
 NT7  CONST_07  C4   C5   C6   N1    180.00   0.0  0
 NT7  CONST_08  C2   C13  C6   N1    180.00   0.0  0
 NT7  CONST_09  C1   C2   C3   C4    180.00   0.0  0
 NT7  CONST_10  C14  C13  C6   C5    180.00   0.0  0
 NT7  CONST_11  C1   C2   C13  C6    180.00   0.0  0
 NT7  CONST_12  C3   C2   C13  C14   180.00   0.0  0
 NT7  CONST_13  H18  C3   C4   C5    180.00   0.0  0
 NT7  CONST_14  H2   C4   C5   C6    180.00   0.0  0
 NT7  CONST_15  H3   C5   C6   C13   180.00   0.0  0
 NT7  CONST_19  O1   C7   N1   C6      0.00   0.0  0
 NT7  CONST_20  C8   C7   N1   C6    180.00   0.0  0
 NT7  Var_01    C12  C11  O2   C10   -57.56  30.0  1
 NT7  Var_02    C12  N2   C9   C10    56.53  30.0  1
 NT7  Var_03    C9   N2   C12  C11   -56.89  30.0  1
 NT7  Var_04    C9   C10  O2   C11    57.18  30.0  1
 NT7  Var_05    O2   C11  C12  N2     57.63  30.0  1
 NT7  Var_06    O2   C10  C9   N2    -56.86  30.0  1
 NT7  Var_07    H15  C14  C13  C6     74.24  30.0  2
 NT7  Var_08    H8   C1   C2   C13    56.68  30.0  2
 NT7  Var_09    N2   C8   C7   N1   -163.99  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
 NT7  plan-1  N1   0.020
 NT7  plan-1  C4   0.020
 NT7  plan-1  C5   0.020
 NT7  plan-1  C6   0.020
 NT7  plan-1  C13  0.020
 NT7  plan-1  C1   0.020
 NT7  plan-1  C14  0.020
 NT7  plan-1  C2   0.020
 NT7  plan-1  C3   0.020
 NT7  plan-1  H2   0.020
 NT7  plan-1  H3   0.020
 NT7  plan-1  H18  0.020
 NT7  plan-2  N1   0.020
 NT7  plan-2  C6   0.020
 NT7  plan-2  C7   0.020
 NT7  plan-2  C8   0.020
 NT7  plan-2  O1   0.020
 NT7  plan-2  H1   0.020

