# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:31:14 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: N-(cyclohexylcarbamoyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)NC1CCCCC1
#
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
 NC3  NC3  N-(cyclohexylcarbamoyl)glycine  ligand  29  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NC3
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
 NC3  C1    C  CH1    0  -0.051  -1.8915   0.1115   0.3110
 NC3  N2    N  NH1    0  -0.686  -0.5196   0.5488   0.1531
 NC3  C3    C  C      0   0.728   0.5345  -0.2525   0.4932
 NC3  N4    N  NH1    0  -0.681   1.7413   0.1743   0.0667
 NC3  C5    C  CH2    0  -0.396   2.9634  -0.5337   0.3347
 NC3  C6    C  C      0   0.393   4.1623   0.1457  -0.3581
 NC3  O7    O  OC    -1  -0.613   5.2606  -0.4099  -0.1798
 NC3  O8    O  O      0  -0.562   0.3971  -1.2706   1.1704
 NC3  O9    O  O      0  -0.602   3.9331   1.1736  -1.0247
 NC3  C10   C  CH2    0  -0.436  -2.8089   1.3228   0.4522
 NC3  C11   C  CH2    0  -0.435  -4.2639   0.9002   0.6336
 NC3  C12   C  CH2    0  -0.431  -4.7310  -0.0122  -0.4960
 NC3  C13   C  CH2    0  -0.438  -3.8100  -1.2188  -0.6448
 NC3  C14   C  CH2    0  -0.426  -2.3589  -0.7871  -0.8353
 NC3  H1    H  HCH1   0   0.227  -1.9404  -0.4637   1.2393
 NC3  HN2   H  HNH1   0   0.375  -0.3618   1.2588  -0.5463
 NC3  HN4   H  HNH1   0   0.376   1.8419   0.9888  -0.5204
 NC3  H51   H  HCH2   0   0.230   2.9059  -1.5713  -0.0105
 NC3  H52   H  HCH2   0   0.229   3.1686  -0.5813   1.4098
 NC3  H101  H  HCH2   0   0.234  -2.4821   1.9342   1.2967
 NC3  H102  H  HCH2   0   0.212  -2.7222   1.9486  -0.4442
 NC3  H111  H  HCH2   0   0.212  -4.3711   0.3778   1.5903
 NC3  H112  H  HCH2   0   0.230  -4.9017   1.7851   0.6923
 NC3  H121  H  HCH2   0   0.228  -5.7582  -0.3384  -0.3157
 NC3  H122  H  HCH2   0   0.209  -4.7434   0.5521  -1.4351
 NC3  H131  H  HCH2   0   0.211  -3.8857  -1.8442   0.2515
 NC3  H132  H  HCH2   0   0.229  -4.1299  -1.8418  -1.4832
 NC3  H141  H  HCH2   0   0.207  -2.2604  -0.2386  -1.7795
 NC3  H142  H  HCH2   0   0.231  -1.7066  -1.6607  -0.9042

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
 NC3  C1   N2    single  1.449  0.020  1.449
 NC3  C1   C10   single  1.526  0.020  1.526
 NC3  C1   C14   single  1.530  0.020  1.530
 NC3  C1   H1    single  0.970  0.020  1.090
 NC3  N2   C3    single  1.367  0.020  1.367
 NC3  N2   HN2   single  0.890  0.020  1.040
 NC3  C3   N4    single  1.349  0.020  1.349
 NC3  C3   O8    double  1.230  0.020  1.230
 NC3  N4   C5    single  1.438  0.020  1.438
 NC3  N4   HN4   single  0.860  0.020  1.020
 NC3  C5   C6    single  1.542  0.020  1.542
 NC3  C5   H51   single  0.970  0.020  1.090
 NC3  C5   H52   single  0.970  0.020  1.090
 NC3  C6   O7    deloc   1.244  0.020  1.244
 NC3  C6   O9    deloc   1.246  0.020  1.246
 NC3  C10  C11   single  1.526  0.020  1.526
 NC3  C10  H101  single  0.970  0.020  1.090
 NC3  C10  H102  single  0.970  0.020  1.090
 NC3  C11  C12   single  1.525  0.020  1.525
 NC3  C11  H111  single  0.970  0.020  1.090
 NC3  C11  H112  single  0.970  0.020  1.090
 NC3  C12  C13   single  1.525  0.020  1.525
 NC3  C12  H121  single  0.970  0.020  1.090
 NC3  C12  H122  single  0.970  0.020  1.090
 NC3  C13  C14   single  1.526  0.020  1.526
 NC3  C13  H131  single  0.970  0.020  1.090
 NC3  C13  H132  single  0.970  0.020  1.090
 NC3  C14  H141  single  0.970  0.020  1.090
 NC3  C14  H142  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
 NC3  H1    C1   C14   108.28  3.000
 NC3  H1    C1   C10   108.19  3.000
 NC3  C14   C1   C10   110.61  3.000
 NC3  H1    C1   N2    107.09  3.000
 NC3  C14   C1   N2    112.65  3.000
 NC3  C10   C1   N2    109.87  3.000
 NC3  HN2   N2   C3    117.66  3.000
 NC3  HN2   N2   C1    115.86  3.000
 NC3  C3    N2   C1    121.75  3.000
 NC3  O8    C3   N4    122.38  3.000
 NC3  O8    C3   N2    122.40  3.000
 NC3  N4    C3   N2    115.19  3.000
 NC3  HN4   N4   C5    114.92  3.000
 NC3  HN4   N4   C3    121.89  3.000
 NC3  C5    N4   C3    123.07  3.000
 NC3  H52   C5   H51   106.15  3.000
 NC3  H52   C5   C6    108.32  3.000
 NC3  H51   C5   C6    108.46  3.000
 NC3  H52   C5   N4    111.31  3.000
 NC3  H51   C5   N4    111.30  3.000
 NC3  C6    C5   N4    111.11  3.000
 NC3  O9    C6   O7    127.41  3.000
 NC3  O9    C6   C5    117.42  3.000
 NC3  O7    C6   C5    115.17  3.000
 NC3  H102  C10  H101  106.79  3.000
 NC3  H102  C10  C11   109.30  3.000
 NC3  H101  C10  C11   110.39  3.000
 NC3  H102  C10  C1    109.25  3.000
 NC3  H101  C10  C1    109.63  3.000
 NC3  C11   C10  C1    111.37  3.000
 NC3  H112  C11  H111  106.39  3.000
 NC3  H112  C11  C12   110.22  3.000
 NC3  H111  C11  C12   109.37  3.000
 NC3  H112  C11  C10   109.80  3.000
 NC3  H111  C11  C10   109.22  3.000
 NC3  C12   C11  C10   111.70  3.000
 NC3  H122  C12  H121  106.53  3.000
 NC3  H122  C12  C13   109.31  3.000
 NC3  H121  C12  C13   110.34  3.000
 NC3  H122  C12  C11   109.27  3.000
 NC3  H121  C12  C11   110.14  3.000
 NC3  C13   C12  C11   111.13  3.000
 NC3  H132  C13  H131  106.38  3.000
 NC3  H132  C13  C14   110.13  3.000
 NC3  H131  C13  C14   109.23  3.000
 NC3  H132  C13  C12   110.44  3.000
 NC3  H131  C13  C12   109.27  3.000
 NC3  C14   C13  C12   111.26  3.000
 NC3  H142  C14  H141  106.99  3.000
 NC3  H142  C14  C13   110.46  3.000
 NC3  H141  C14  C13   109.54  3.000
 NC3  H142  C14  C1    109.54  3.000
 NC3  H141  C14  C1    108.90  3.000
 NC3  C13   C14  C1    111.30  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
 NC3  CONST_01  O8   C3   N2   C1      0.00   0.0  0
 NC3  CONST_02  N4   C3   N2   C1    180.00   0.0  0
 NC3  CONST_03  O8   C3   N4   C5      0.00   0.0  0
 NC3  CONST_04  C5   N4   C3   N2    180.00   0.0  0
 NC3  CONST_05  HN2  N2   C3   O8    180.00   0.0  0
 NC3  CONST_06  HN4  N4   C3   O8    180.00   0.0  0
 NC3  Var_01    C12  C11  C10  C1    -55.19  30.0  1
 NC3  Var_02    C12  C13  C14  C1     56.04  30.0  1
 NC3  Var_03    C13  C12  C11  C10    54.64  30.0  1
 NC3  Var_04    C14  C13  C12  C11   -54.99  30.0  1
 NC3  Var_05    C6   C5   N4   C3    176.21  30.0  3
 NC3  Var_06    O7   C6   C5   N4   -179.74  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
 NC3  chir_01  C1  N2  C10  C14  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
 NC3  plan-1  C1   0.020
 NC3  plan-1  N2   0.020
 NC3  plan-1  C3   0.020
 NC3  plan-1  N4   0.020
 NC3  plan-1  C5   0.020
 NC3  plan-1  O8   0.020
 NC3  plan-1  HN2  0.020
 NC3  plan-1  HN4  0.020
 NC3  plan-2  C5   0.020
 NC3  plan-2  C6   0.020
 NC3  plan-2  O7   0.020
 NC3  plan-2  O9   0.020

