# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:14:35 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(3-acetylphenyl)morpholine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(NC(=O)N2CCOCC2)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
 NZ4  NZ4  N-(3-acetylphenyl)morpholine-4-carboxamide  ligand  34  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 GRAND
;

data_comp_NZ4
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
 NZ4  N1   N  NH1   0  -0.792   0.3432   0.2030   0.0690
 NZ4  C4   C  CR16  0  -0.307  -3.5508  -1.2040  -0.5785
 NZ4  C5   C  CR16  0  -0.237  -2.4651  -1.9520  -1.0098
 NZ4  C6   C  CR16  0  -0.288  -1.1684  -1.5150  -0.7990
 NZ4  C7   C  CR6   0   0.403  -0.9405  -0.3115  -0.1261
 NZ4  C8   C  C     0   0.719   1.4364  -0.5600   0.4247
 NZ4  C10  C  CH2   0  -0.183   4.8954  -0.5316  -0.0466
 NZ4  C13  C  CR16  0  -0.365  -2.0291   0.4356   0.3076
 NZ4  C1   C  CH3   0  -0.800  -5.8672   0.3928   0.2763
 NZ4  C11  C  CH2   0  -0.174   4.0199   1.3954  -1.0133
 NZ4  C12  C  CH2   0  -0.339   2.8818   1.4481  -0.0040
 NZ4  C2   C  C     0   0.367  -4.4638   0.8497   0.5629
 NZ4  C3   C  CR6   0  -0.017  -3.3346   0.0039   0.0793
 NZ4  C9   C  CH2   0  -0.321   3.8048  -0.5454   1.0083
 NZ4  N2   N  NT    0  -0.506   2.6143   0.1111   0.4971
 NZ4  O1   O  O     0  -0.396  -4.2468   1.8779   1.1705
 NZ4  O2   O  O     0  -0.519   1.3385  -1.7557   0.6608
 NZ4  O3   O  O2    0  -0.482   5.1704   0.7839  -0.4782
 NZ4  H1   H  HNH1  0   0.415   0.3762   1.1910   0.2629
 NZ4  H2   H  HCR6  0   0.265  -4.5514  -1.5673  -0.7663
 NZ4  H3   H  HCR6  0   0.266  -2.6301  -2.8851  -1.5318
 NZ4  H4   H  HCR6  0   0.273  -0.3424  -2.1018  -1.1719
 NZ4  H5   H  HCH2  0   0.243   5.8193  -0.9414   0.3634
 NZ4  H6   H  HCH2  0   0.208   4.5896  -1.1602  -0.8947
 NZ4  H7   H  HCR6  0   0.271  -1.8587   1.3686   0.8313
 NZ4  H8   H  HCH3  0   0.268  -6.0240   0.2655  -0.7958
 NZ4  H9   H  HCH3  0   0.270  -6.0635  -0.5741   0.7429
 NZ4  H10  H  HCH3  0   0.271  -6.5848   1.1168   0.6551
 NZ4  H11  H  HCH2  0   0.209   3.6778   0.8581  -1.9089
 NZ4  H12  H  HCH2  0   0.246   4.2937   2.4088  -1.3098
 NZ4  H13  H  HCH2  0   0.252   3.1441   2.1084   0.8288
 NZ4  H14  H  HCH2  0   0.263   2.0139   1.8759  -0.5000
 NZ4  H15  H  HCH2  0   0.270   3.5748  -1.5675   1.2962
 NZ4  H16  H  HCH2  0   0.246   4.1463  -0.0133   1.9024

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
 NZ4  O2   C8   double    1.223  0.020  1.223
 NZ4  C9   N2   single    1.452  0.020  1.452
 NZ4  C9   C10  single    1.517  0.020  1.517
 NZ4  C8   N2   single    1.358  0.020  1.358
 NZ4  C8   N1   single    1.380  0.020  1.380
 NZ4  N2   C12  single    1.453  0.020  1.453
 NZ4  C6   C5   aromatic  1.385  0.020  1.385
 NZ4  C6   C7   aromatic  1.398  0.020  1.398
 NZ4  C5   C4   aromatic  1.387  0.020  1.387
 NZ4  N1   C7   single    1.397  0.020  1.397
 NZ4  C7   C13  aromatic  1.390  0.020  1.390
 NZ4  C4   C3   aromatic  1.392  0.020  1.392
 NZ4  C10  O3   single    1.412  0.020  1.412
 NZ4  C13  C3   aromatic  1.394  0.020  1.394
 NZ4  C3   C2   single    1.491  0.020  1.491
 NZ4  C2   O1   double    1.214  0.020  1.214
 NZ4  C2   C1   single    1.503  0.020  1.503
 NZ4  C12  C11  single    1.522  0.020  1.522
 NZ4  C11  O3   single    1.408  0.020  1.408
 NZ4  N1   H1   single    0.890  0.020  1.040
 NZ4  C4   H2   single    0.930  0.020  1.080
 NZ4  C5   H3   single    0.930  0.020  1.080
 NZ4  C6   H4   single    0.930  0.020  1.080
 NZ4  C10  H5   single    0.970  0.020  1.090
 NZ4  C10  H6   single    0.970  0.020  1.090
 NZ4  C13  H7   single    0.930  0.020  1.080
 NZ4  C1   H8   single    0.970  0.020  1.090
 NZ4  C1   H9   single    0.970  0.020  1.090
 NZ4  C1   H10  single    0.970  0.020  1.090
 NZ4  C11  H11  single    0.970  0.020  1.090
 NZ4  C11  H12  single    0.970  0.020  1.090
 NZ4  C12  H13  single    0.970  0.020  1.090
 NZ4  C12  H14  single    0.970  0.020  1.090
 NZ4  C9   H15  single    0.970  0.020  1.090
 NZ4  C9   H16  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
 NZ4  H1   N1   C8   117.82  3.000
 NZ4  H1   N1   C7   114.73  3.000
 NZ4  C8   N1   C7   124.09  3.000
 NZ4  H2   C4   C3   121.16  3.000
 NZ4  H2   C4   C5   119.29  3.000
 NZ4  C3   C4   C5   119.55  3.000
 NZ4  H3   C5   C6   119.24  3.000
 NZ4  H3   C5   C4   119.72  3.000
 NZ4  C6   C5   C4   121.03  3.000
 NZ4  H4   C6   C7   120.64  3.000
 NZ4  H4   C6   C5   119.50  3.000
 NZ4  C7   C6   C5   119.86  3.000
 NZ4  C13  C7   C6   119.04  3.000
 NZ4  C13  C7   N1   118.58  3.000
 NZ4  C6   C7   N1   122.30  3.000
 NZ4  O2   C8   N2   122.86  3.000
 NZ4  N2   C8   N1   115.33  3.000
 NZ4  O2   C8   N1   121.81  3.000
 NZ4  H6   C10  H5   108.11  3.000
 NZ4  H6   C10  O3   110.57  3.000
 NZ4  H5   C10  O3   107.46  3.000
 NZ4  H6   C10  C9   109.35  3.000
 NZ4  H5   C10  C9   110.12  3.000
 NZ4  O3   C10  C9   111.17  3.000
 NZ4  H7   C13  C3   119.55  3.000
 NZ4  H7   C13  C7   119.38  3.000
 NZ4  C3   C13  C7   121.07  3.000
 NZ4  H10  C1   H9   108.79  3.000
 NZ4  H10  C1   H8   108.97  3.000
 NZ4  H9   C1   H8   106.92  3.000
 NZ4  H10  C1   C2   110.32  3.000
 NZ4  H9   C1   C2   110.83  3.000
 NZ4  H8   C1   C2   110.92  3.000
 NZ4  H12  C11  H11  108.11  3.000
 NZ4  H12  C11  O3   107.55  3.000
 NZ4  H11  C11  O3   110.58  3.000
 NZ4  H12  C11  C12  109.62  3.000
 NZ4  H11  C11  C12  108.94  3.000
 NZ4  O3   C11  C12  111.95  3.000
 NZ4  H14  C12  H13  107.51  3.000
 NZ4  H14  C12  N2   111.87  3.000
 NZ4  H13  C12  N2   109.69  3.000
 NZ4  H14  C12  C11  107.94  3.000
 NZ4  H13  C12  C11  110.25  3.000
 NZ4  N2   C12  C11  109.55  3.000
 NZ4  O1   C2   C3   120.49  3.000
 NZ4  O1   C2   C1   121.31  3.000
 NZ4  C3   C2   C1   118.20  3.000
 NZ4  C2   C3   C13  118.71  3.000
 NZ4  C2   C3   C4   121.85  3.000
 NZ4  C13  C3   C4   119.44  3.000
 NZ4  H16  C9   H15  107.87  3.000
 NZ4  H16  C9   N2   108.87  3.000
 NZ4  H15  C9   N2   110.18  3.000
 NZ4  H16  C9   C10  109.82  3.000
 NZ4  H15  C9   C10  110.18  3.000
 NZ4  N2   C9   C10  109.89  3.000
 NZ4  C9   N2   C12  112.74  3.000
 NZ4  C12  N2   C8   126.61  3.000
 NZ4  C9   N2   C8   120.43  3.000
 NZ4  C11  O3   C10  111.20  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
 NZ4  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 NZ4  CONST_02  C7   C13  C3   C4     0.00   0.0  0
 NZ4  CONST_03  C13  C7   C6   C5     0.00   0.0  0
 NZ4  CONST_04  C13  C3   C4   C5     0.00   0.0  0
 NZ4  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 NZ4  CONST_06  C3   C13  C7   C6     0.00   0.0  0
 NZ4  CONST_07  C5   C6   C7   N1   180.00   0.0  0
 NZ4  CONST_08  C3   C13  C7   N1   180.00   0.0  0
 NZ4  CONST_09  C2   C3   C4   C5   180.00   0.0  0
 NZ4  CONST_10  C2   C3   C13  C7   180.00   0.0  0
 NZ4  CONST_11  H4   C6   C5   C4   180.00   0.0  0
 NZ4  CONST_12  H7   C13  C3   C4   180.00   0.0  0
 NZ4  CONST_13  H2   C4   C5   C6   180.00   0.0  0
 NZ4  CONST_14  H3   C5   C6   C7   180.00   0.0  0
 NZ4  CONST_15  O2   C8   N2   C12  180.00   0.0  0
 NZ4  CONST_16  O2   C8   N2   C9     0.00   0.0  0
 NZ4  CONST_18  N2   C8   N1   C7   180.00   0.0  0
 NZ4  CONST_20  C9   N2   C8   N1   180.00   0.0  0
 NZ4  CONST_21  C12  N2   C8   N1     0.00   0.0  0
 NZ4  CONST_23  O2   C8   N1   C7     0.00   0.0  0
 NZ4  Var_01    C12  N2   C9   C10  -53.81  30.0  1
 NZ4  Var_02    C12  C11  O3   C10   58.54  30.0  1
 NZ4  Var_03    C9   N2   C12  C11   52.89  30.0  1
 NZ4  Var_04    C9   C10  O3   C11  -58.86  30.0  1
 NZ4  Var_05    O3   C10  C9   N2    55.87  30.0  1
 NZ4  Var_06    O3   C11  C12  N2   -54.69  30.0  1
 NZ4  Var_07    O1   C2   C3   C4   177.68  30.0  2
 NZ4  Var_08    H8   C1   C2   C3   -57.31  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
 NZ4  plan-1  N1   0.020
 NZ4  plan-1  C4   0.020
 NZ4  plan-1  C5   0.020
 NZ4  plan-1  C6   0.020
 NZ4  plan-1  C7   0.020
 NZ4  plan-1  C13  0.020
 NZ4  plan-1  C2   0.020
 NZ4  plan-1  C3   0.020
 NZ4  plan-1  H2   0.020
 NZ4  plan-1  H3   0.020
 NZ4  plan-1  H4   0.020
 NZ4  plan-1  H7   0.020
 NZ4  plan-2  N1   0.020
 NZ4  plan-2  C7   0.020
 NZ4  plan-2  C8   0.020
 NZ4  plan-2  C12  0.020
 NZ4  plan-2  C9   0.020
 NZ4  plan-2  N2   0.020
 NZ4  plan-2  O2   0.020
 NZ4  plan-2  H1   0.020
 NZ4  plan-3  C1   0.020
 NZ4  plan-3  C2   0.020
 NZ4  plan-3  C3   0.020
 NZ4  plan-3  O1   0.020

