# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:52:39 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2
#
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
 EC7  EC7  N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide  ligand  57  22  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EC7
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
 EC7  C4   C  CH2   0  -0.334   2.1518   1.2899  -0.5117
 EC7  N1   N  NT    0  -0.472   1.5249   0.0529  -0.0580
 EC7  C8   C  CH2   0  -0.281   0.1071   0.1313   0.2815
 EC7  N2   N  NT    0  -0.406  -5.1184  -0.0667   0.4321
 EC7  C9   C  CT    0  -0.059  -0.8973  -0.2874  -0.8185
 EC7  C10  C  CH3   0  -0.677  -0.5669   0.4282  -2.1308
 EC7  C11  C  CH3   0  -0.656  -0.8514  -1.7942  -1.0716
 EC7  C12  C  CH1   0  -0.204  -2.2987   0.1730  -0.3276
 EC7  C13  C  CH2   0  -0.444  -2.7587  -0.4668   0.9854
 EC7  C14  C  CH2   0  -0.267  -4.0924   0.1071   1.4399
 EC7  O    O  O     0  -0.507   1.6856  -1.9994   0.8652
 EC7  C3   C  C     0   0.574   2.2188  -1.0569   0.2935
 EC7  C17  C  CH2   0  -0.440  -3.4248  -0.0030  -1.3474
 EC7  C16  C  CH2   0  -0.269  -4.7331   0.5619  -0.8155
 EC7  H1   H  HCH2  0   0.269   3.1658   1.0832  -0.8427
 EC7  H2   H  HCH2  0   0.255   1.6254   1.6568  -1.3948
 EC7  H4   H  HCH2  0   0.251  -0.0621  -0.4629   1.1779
 EC7  H5   H  HCH2  0   0.254  -0.1022   1.1667   0.5556
 EC7  H7   H  HCH3  0   0.220  -0.6502   1.5140  -2.0323
 EC7  H8   H  HCH3  0   0.236   0.4438   0.1932  -2.4679
 EC7  H9   H  HCH3  0   0.239  -1.2383   0.1169  -2.9314
 EC7  H10  H  HCH3  0   0.222  -1.5893  -2.0803  -1.8235
 EC7  H11  H  HCH3  0   0.230   0.1258  -2.0963  -1.4486
 EC7  H12  H  HCH3  0   0.225  -1.0498  -2.3715  -0.1689
 EC7  H13  H  HCH1  0   0.203  -2.2095   1.2549  -0.1454
 EC7  H14  H  HCH2  0   0.218  -2.8677  -1.5477   0.8574
 EC7  H15  H  HCH2  0   0.236  -2.0314  -0.3149   1.7846
 EC7  H16  H  HCH2  0   0.179  -3.9591   1.1745   1.6972
 EC7  H17  H  HCH2  0   0.230  -4.4142  -0.3953   2.3563
 EC7  H18  H  HCH3  0   0.229  -7.1643   0.2292   0.1354
 EC7  H19  H  HCH3  0   0.230  -6.6975  -0.1292   1.7971
 EC7  H20  H  HCH3  0   0.187  -6.4103   1.4846   1.1301
 EC7  H22  H  HCH2  0   0.235  -3.1919   0.5030  -2.2854
 EC7  H24  H  HCH2  0   0.230  -5.5287   0.4018  -1.5483
 EC7  H25  H  HCH2  0   0.178  -4.6301   1.6570  -0.6996
 EC7  C6   C  CH1   0  -0.249   2.1823   2.3763   0.5368
 EC7  C7   C  CH2   0  -0.494   2.4938   3.7739   0.0976
 EC7  C1   C  CH1   0  -0.215   3.7203  -1.1401   0.0042
 EC7  N3   N  NH1   0  -0.585   4.0368  -2.5237  -0.2919
 EC7  C5   C  CH3   0  -0.523   5.3892  -2.7316  -0.7657
 EC7  C2   C  CH2   0  -0.485   1.1193   3.4343   0.5827
 EC7  H3   H  HCH2  0   0.216  -3.5656  -1.0627  -1.5802
 EC7  H6   H  HCH1  0   0.260   2.5942   2.0724   1.4941
 EC7  H21  H  HCH2  0   0.255   3.1327   4.3783   0.7279
 EC7  H23  H  HCH2  0   0.247   2.6251   3.9486  -0.9639
 EC7  H26  H  HCH1  0   0.249   3.9809  -0.5776  -0.8952
 EC7  H28  H  HNH1  0   0.341   3.8648  -3.0973   0.5232
 EC7  H29  H  HCH3  0   0.234   5.5303  -3.7881  -0.9945
 EC7  H30  H  HCH3  0   0.222   5.5478  -2.1739  -1.6911
 EC7  H31  H  HCH3  0   0.197   6.1837  -2.4388  -0.0671
 EC7  H32  H  HCH2  0   0.243   0.3223   3.3890  -0.1509
 EC7  H33  H  HCH2  0   0.256   0.8075   3.8015   1.5518
 EC7  C18  C  CH3   0  -0.677   4.4851  -0.5429   1.1938
 EC7  H27  H  HCH3  0   0.238   4.2878   0.5223   1.3181
 EC7  H34  H  HCH3  0   0.230   4.2049  -1.0455   2.1212
 EC7  H35  H  HCH3  0   0.246   5.5607  -0.6562   1.0596
 EC7  C15  C  CH3   0  -0.517  -6.4009   0.4081   0.8946

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
 EC7  C10  C9   single  1.531  0.020  1.531
 EC7  C13  C14  single  1.521  0.020  1.521
 EC7  C13  C12  single  1.531  0.020  1.531
 EC7  C14  N2   single  1.449  0.020  1.449
 EC7  C9   C12  single  1.555  0.020  1.555
 EC7  C9   C11  single  1.529  0.020  1.529
 EC7  C9   C8   single  1.547  0.020  1.547
 EC7  C4   N1   single  1.459  0.020  1.459
 EC7  C12  C17  single  1.529  0.020  1.529
 EC7  N2   C15  single  1.444  0.020  1.444
 EC7  N2   C16  single  1.449  0.020  1.449
 EC7  C8   N1   single  1.460  0.020  1.460
 EC7  N1   C3   single  1.355  0.020  1.355
 EC7  C17  C16  single  1.521  0.020  1.521
 EC7  C3   O    double  1.224  0.020  1.224
 EC7  C4   H1   single  0.970  0.020  1.090
 EC7  C4   H2   single  0.970  0.020  1.090
 EC7  C8   H4   single  0.970  0.020  1.090
 EC7  C8   H5   single  0.970  0.020  1.090
 EC7  C10  H7   single  0.970  0.020  1.090
 EC7  C10  H8   single  0.970  0.020  1.090
 EC7  C10  H9   single  0.970  0.020  1.090
 EC7  C11  H10  single  0.970  0.020  1.090
 EC7  C11  H11  single  0.970  0.020  1.090
 EC7  C11  H12  single  0.970  0.020  1.090
 EC7  C12  H13  single  0.970  0.020  1.090
 EC7  C13  H14  single  0.970  0.020  1.090
 EC7  C13  H15  single  0.970  0.020  1.090
 EC7  C14  H16  single  0.970  0.020  1.090
 EC7  C14  H17  single  0.970  0.020  1.090
 EC7  C15  H18  single  0.970  0.020  1.090
 EC7  C15  H19  single  0.970  0.020  1.090
 EC7  C15  H20  single  0.970  0.020  1.090
 EC7  C17  H22  single  0.970  0.020  1.090
 EC7  C16  H24  single  0.970  0.020  1.090
 EC7  C16  H25  single  0.970  0.020  1.090
 EC7  C4   C6   single  1.510  0.020  1.510
 EC7  C6   C7   single  1.498  0.020  1.498
 EC7  C6   C2   single  1.500  0.020  1.500
 EC7  C3   C1   single  1.531  0.020  1.531
 EC7  C1   N3   single  1.450  0.020  1.450
 EC7  N3   C5   single  1.448  0.020  1.448
 EC7  C7   C2   single  1.497  0.020  1.497
 EC7  C17  H3   single  0.970  0.020  1.090
 EC7  C6   H6   single  0.970  0.020  1.090
 EC7  C7   H21  single  0.970  0.020  1.090
 EC7  C7   H23  single  0.970  0.020  1.090
 EC7  C1   H26  single  0.970  0.020  1.090
 EC7  N3   H28  single  0.890  0.020  1.040
 EC7  C5   H29  single  0.970  0.020  1.090
 EC7  C5   H30  single  0.970  0.020  1.090
 EC7  C5   H31  single  0.970  0.020  1.090
 EC7  C2   H32  single  0.970  0.020  1.090
 EC7  C2   H33  single  0.970  0.020  1.090
 EC7  C1   C18  single  1.535  0.020  1.535
 EC7  C18  H27  single  0.970  0.020  1.090
 EC7  C18  H34  single  0.970  0.020  1.090
 EC7  C18  H35  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
 EC7  C6   C4   H2   109.25  3.000
 EC7  C6   C4   H1   109.24  3.000
 EC7  H2   C4   H1   105.52  3.000
 EC7  C6   C4   N1   113.74  3.000
 EC7  H2   C4   N1   109.23  3.000
 EC7  H1   C4   N1   109.54  3.000
 EC7  C3   N1   C8   118.74  3.000
 EC7  C3   N1   C4   123.71  3.000
 EC7  C8   N1   C4   116.36  3.000
 EC7  H5   C8   H4   106.33  3.000
 EC7  H5   C8   C9   108.10  3.000
 EC7  H4   C8   C9   109.68  3.000
 EC7  H5   C8   N1   107.19  3.000
 EC7  H4   C8   N1   108.25  3.000
 EC7  C9   C8   N1   116.78  3.000
 EC7  C16  N2   C15  111.67  3.000
 EC7  C16  N2   C14  111.01  3.000
 EC7  C15  N2   C14  111.52  3.000
 EC7  C12  C9   C11  111.79  3.000
 EC7  C11  C9   C10  108.20  3.000
 EC7  C12  C9   C10  109.08  3.000
 EC7  C11  C9   C8   111.40  3.000
 EC7  C12  C9   C8   106.29  3.000
 EC7  C10  C9   C8   110.05  3.000
 EC7  H9   C10  H8   106.38  3.000
 EC7  H9   C10  H7   107.62  3.000
 EC7  H8   C10  H7   108.20  3.000
 EC7  H9   C10  C9   111.29  3.000
 EC7  H8   C10  C9   111.36  3.000
 EC7  H7   C10  C9   111.75  3.000
 EC7  H12  C11  H11  107.63  3.000
 EC7  H12  C11  H10  107.98  3.000
 EC7  H11  C11  H10  107.16  3.000
 EC7  H12  C11  C9   112.31  3.000
 EC7  H11  C11  C9   110.93  3.000
 EC7  H10  C11  C9   110.61  3.000
 EC7  H13  C12  C17  106.45  3.000
 EC7  H13  C12  C13  107.05  3.000
 EC7  C17  C12  C13  107.61  3.000
 EC7  H13  C12  C9   105.68  3.000
 EC7  C17  C12  C9   114.78  3.000
 EC7  C13  C12  C9   114.70  3.000
 EC7  H15  C13  H14  106.84  3.000
 EC7  H15  C13  C14  108.24  3.000
 EC7  H14  C13  C14  108.69  3.000
 EC7  H15  C13  C12  111.69  3.000
 EC7  H14  C13  C12  110.02  3.000
 EC7  C14  C13  C12  111.21  3.000
 EC7  H17  C14  H16  106.49  3.000
 EC7  H17  C14  C13  109.58  3.000
 EC7  H16  C14  C13  109.14  3.000
 EC7  H17  C14  N2   108.63  3.000
 EC7  H16  C14  N2   111.28  3.000
 EC7  C13  C14  N2   111.58  3.000
 EC7  C1   C3   O    118.25  3.000
 EC7  C1   C3   N1   119.83  3.000
 EC7  O    C3   N1   121.90  3.000
 EC7  H3   C17  H22  107.09  3.000
 EC7  H3   C17  C16  108.87  3.000
 EC7  H22  C17  C16  108.18  3.000
 EC7  H3   C17  C12  110.37  3.000
 EC7  H22  C17  C12  111.27  3.000
 EC7  C16  C17  C12  110.94  3.000
 EC7  H25  C16  H24  106.44  3.000
 EC7  H25  C16  C17  108.92  3.000
 EC7  H24  C16  C17  109.70  3.000
 EC7  H25  C16  N2   111.35  3.000
 EC7  H24  C16  N2   108.66  3.000
 EC7  C17  C16  N2   111.63  3.000
 EC7  H6   C6   C2   116.05  3.000
 EC7  H6   C6   C7   116.16  3.000
 EC7  C2   C6   C7    59.89  3.000
 EC7  H6   C6   C4   114.74  3.000
 EC7  C2   C6   C4   120.94  3.000
 EC7  C7   C6   C4   118.16  3.000
 EC7  H23  C7   H21  114.14  3.000
 EC7  H23  C7   C2   117.73  3.000
 EC7  H21  C7   C2   118.70  3.000
 EC7  H23  C7   C6   117.57  3.000
 EC7  H21  C7   C6   118.25  3.000
 EC7  C2   C7   C6    60.14  3.000
 EC7  C18  C1   H26  108.59  3.000
 EC7  C18  C1   N3   114.88  3.000
 EC7  H26  C1   N3   105.73  3.000
 EC7  C18  C1   C3   108.72  3.000
 EC7  H26  C1   C3   111.19  3.000
 EC7  N3   C1   C3   107.73  3.000
 EC7  H28  N3   C5   109.94  3.000
 EC7  H28  N3   C1   109.84  3.000
 EC7  C5   N3   C1   114.07  3.000
 EC7  H31  C5   H30  107.33  3.000
 EC7  H31  C5   H29  107.36  3.000
 EC7  H30  C5   H29  107.35  3.000
 EC7  H31  C5   N3   115.44  3.000
 EC7  H30  C5   N3   109.85  3.000
 EC7  H29  C5   N3   109.19  3.000
 EC7  H33  C2   H32  114.09  3.000
 EC7  H33  C2   C7   118.54  3.000
 EC7  H32  C2   C7   117.73  3.000
 EC7  H33  C2   C6   118.08  3.000
 EC7  H32  C2   C6   118.08  3.000
 EC7  C7   C2   C6    59.97  3.000
 EC7  H35  C18  H34  108.06  3.000
 EC7  H35  C18  H27  107.11  3.000
 EC7  H34  C18  H27  107.85  3.000
 EC7  H35  C18  C1   110.85  3.000
 EC7  H34  C18  C1   110.57  3.000
 EC7  H27  C18  C1   112.22  3.000
 EC7  H20  C15  H19  107.56  3.000
 EC7  H20  C15  H18  107.63  3.000
 EC7  H19  C15  H18  107.72  3.000
 EC7  H20  C15  N2   113.42  3.000
 EC7  H19  C15  N2   110.15  3.000
 EC7  H18  C15  N2   110.16  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
 EC7  CONST_01  O    C3   N1   C4    180.00   0.0  0
 EC7  CONST_02  C1   C3   N1   C4      0.00   0.0  0
 EC7  CONST_03  O    C3   N1   C8      0.00   0.0  0
 EC7  CONST_04  C1   C3   N1   C8    180.00   0.0  0
 EC7  Var_01    C12  C13  C14  N2     57.43  30.0  1
 EC7  Var_02    C12  C17  C16  N2    -57.99  30.0  1
 EC7  Var_03    C16  N2   C14  C13   -58.12  30.0  1
 EC7  Var_04    C17  C16  N2   C14    58.49  30.0  1
 EC7  Var_05    C2   C7   C6   C4    111.33  30.0  1
 EC7  Var_06    H32  C2   C7   C6   -108.07  30.0  1
 EC7  Var_07    C7   C6   C4   N1   -165.59  30.0  3
 EC7  Var_08    H18  C15  N2   C14  -177.67  30.0  3
 EC7  Var_09    C12  C9   C8   N1   -168.05  30.0  1
 EC7  Var_10    C6   C4   N1   C8     64.02  30.0  2
 EC7  Var_11    H7   C10  C9   C12    54.29  30.0  3
 EC7  Var_12    H10  C11  C9   C12    59.21  30.0  3
 EC7  Var_13    C9   C8   N1   C4     96.26  30.0  1
 EC7  Var_14    H29  C5   N3   C1   -178.12  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
 EC7  chir_01  C12  C13  C9  C17  negativ
 EC7  chir_03  C1   C3   N3  C18  positiv
 EC7  chir_04  C6   C4   C7  C2   both

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
 EC7  plan-1  C4  0.020
 EC7  plan-1  N1  0.020
 EC7  plan-1  C8  0.020
 EC7  plan-1  O   0.020
 EC7  plan-1  C3  0.020
 EC7  plan-1  C1  0.020

