# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 17:48:33 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 7-[(cyclohexylcarbamoyl)amino]heptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCNC(=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
 NC7  NC7  '7-[(cyclohexylcarbamoyl)amino]heptanoic acid'  ligand  45  19  .  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_NC7
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
 NC7  C1    C  CH1   0  -0.052  -4.7101  -0.0322  -0.2742
 NC7  N2    N  NH1   0  -0.685  -3.3480  -0.5252  -0.3006
 NC7  C3    C  C     0   0.729  -2.2779   0.2833  -0.5338
 NC7  N4    N  NH1   0  -0.688  -1.0690  -0.2970  -0.2928
 NC7  C5    C  CH2   0  -0.239   0.1745   0.3212  -0.6988
 NC7  C6    C  CH2   0  -0.455   1.3436  -0.3132   0.0384
 NC7  C7    C  CH2   0  -0.420   2.6895   0.2383  -0.4115
 NC7  C8    C  CH2   0  -0.415   3.8570  -0.4078   0.3224
 NC7  C9    C  CH2   0  -0.418   5.2135   0.1146  -0.1327
 NC7  O10   O  O     0  -0.551  -2.3883   1.4400  -0.9295
 NC7  C11   C  CH2   0  -0.581   6.3504  -0.5608   0.6161
 NC7  C12   C  C     0   0.549   7.7184  -0.0939   0.2053
 NC7  O13   O  OH1   0  -0.598   8.6766  -0.6954   0.9062
 NC7  O14   O  O     0  -0.446   7.9497   0.7224  -0.6517
 NC7  C15   C  CH2   0  -0.440  -5.6713  -1.1698  -0.6093
 NC7  C16   C  CH2   0  -0.437  -7.1220  -0.6976  -0.5850
 NC7  C17   C  CH2   0  -0.430  -7.4813  -0.0634   0.7550
 NC7  C18   C  CH2   0  -0.439  -6.5242   1.0756   1.0903
 NC7  C19   C  CH2   0  -0.426  -5.0740   0.6016   1.0698
 NC7  H1    H  HCH1  0   0.230  -4.7987   0.7296  -1.0534
 NC7  HN2   H  HNH1  0   0.380  -3.1840  -1.3911   0.1902
 NC7  HN4   H  HNH1  0   0.383  -1.0436  -1.3004  -0.1932
 NC7  H51   H  HCH2  0   0.233   0.1298   1.3868  -0.4735
 NC7  H52   H  HCH2  0   0.214   0.3301   0.2322  -1.7814
 NC7  H61   H  HCH2  0   0.220   1.3292  -1.3970  -0.1225
 NC7  H62   H  HCH2  0   0.225   1.2200  -0.1583   1.1143
 NC7  H71   H  HCH2  0   0.216   2.7154   1.3221  -0.2556
 NC7  H72   H  HCH2  0   0.215   2.8051   0.0823  -1.4893
 NC7  H81   H  HCH2  0   0.215   3.8174  -1.4929   0.1774
 NC7  H82   H  HCH2  0   0.215   3.7453  -0.2430   1.3994
 NC7  H91   H  HCH2  0   0.226   5.2588   1.1962   0.0201
 NC7  H92   H  HCH2  0   0.226   5.3248  -0.0517  -1.2073
 NC7  H111  H  HCH2  0   0.276   6.3075  -1.6460   0.4769
 NC7  H112  H  HCH2  0   0.275   6.2469  -0.4038   1.6946
 NC7  H13   H  HOH1  0   0.478   9.5456  -0.3778   0.6187
 NC7  H151  H  HCH2  0   0.236  -5.4205  -1.5867  -1.5877
 NC7  H152  H  HCH2  0   0.213  -5.5424  -1.9762   0.1234
 NC7  H161  H  HCH2  0   0.213  -7.2761   0.0368  -1.3834
 NC7  H162  H  HCH2  0   0.231  -7.7874  -1.5362  -0.8025
 NC7  H171  H  HCH2  0   0.228  -8.5120   0.2989   0.7378
 NC7  H172  H  HCH2  0   0.210  -7.4298  -0.8233   1.5419
 NC7  H181  H  HCH2  0   0.212  -6.6531   1.8824   0.3601
 NC7  H182  H  HCH2  0   0.230  -6.7637   1.5010   2.0676
 NC7  H191  H  HCH2  0   0.208  -4.9202  -0.1421   1.8608
 NC7  H192  H  HCH2  0   0.232  -4.3963   1.4326   1.2790

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
 NC7  C1   N2    single  1.449  0.020  1.449
 NC7  C1   C15   single  1.527  0.020  1.527
 NC7  C1   C19   single  1.530  0.020  1.530
 NC7  C1   H1    single  0.970  0.020  1.090
 NC7  N2   C3    single  1.361  0.020  1.361
 NC7  N2   HN2   single  0.890  0.020  1.040
 NC7  C3   N4    single  1.362  0.020  1.362
 NC7  C3   O10   double  1.228  0.020  1.228
 NC7  N4   C5    single  1.447  0.020  1.447
 NC7  N4   HN4   single  0.890  0.020  1.040
 NC7  C5   C6    single  1.521  0.020  1.521
 NC7  C5   H51   single  0.970  0.020  1.090
 NC7  C5   H52   single  0.970  0.020  1.090
 NC7  C6   C7    single  1.523  0.020  1.523
 NC7  C6   H61   single  0.970  0.020  1.090
 NC7  C6   H62   single  0.970  0.020  1.090
 NC7  C7   C8    single  1.523  0.020  1.523
 NC7  C7   H71   single  0.970  0.020  1.090
 NC7  C7   H72   single  0.970  0.020  1.090
 NC7  C8   C9    single  1.523  0.020  1.523
 NC7  C8   H81   single  0.970  0.020  1.090
 NC7  C8   H82   single  0.970  0.020  1.090
 NC7  C9   C11   single  1.520  0.020  1.520
 NC7  C9   H91   single  0.970  0.020  1.090
 NC7  C9   H92   single  0.970  0.020  1.090
 NC7  C11  C12   single  1.503  0.020  1.503
 NC7  C11  H111  single  0.970  0.020  1.090
 NC7  C11  H112  single  0.970  0.020  1.090
 NC7  C12  O13   single  1.331  0.020  1.331
 NC7  C12  O14   double  1.206  0.020  1.206
 NC7  O13  H13   single  0.850  0.020  0.980
 NC7  C15  C16   single  1.526  0.020  1.526
 NC7  C15  H151  single  0.970  0.020  1.090
 NC7  C15  H152  single  0.970  0.020  1.090
 NC7  C16  C17   single  1.525  0.020  1.525
 NC7  C16  H161  single  0.970  0.020  1.090
 NC7  C16  H162  single  0.970  0.020  1.090
 NC7  C17  C18   single  1.525  0.020  1.525
 NC7  C17  H171  single  0.970  0.020  1.090
 NC7  C17  H172  single  0.970  0.020  1.090
 NC7  C18  C19   single  1.526  0.020  1.526
 NC7  C18  H181  single  0.970  0.020  1.090
 NC7  C18  H182  single  0.970  0.020  1.090
 NC7  C19  H191  single  0.970  0.020  1.090
 NC7  C19  H192  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
 NC7  H1    C1   C19   108.55  3.000
 NC7  H1    C1   C15   108.16  3.000
 NC7  C19   C1   C15   110.60  3.000
 NC7  H1    C1   N2    107.48  3.000
 NC7  C19   C1   N2    112.37  3.000
 NC7  C15   C1   N2    109.54  3.000
 NC7  HN2   N2   C3    117.73  3.000
 NC7  HN2   N2   C1    115.85  3.000
 NC7  C3    N2   C1    122.69  3.000
 NC7  O10   C3   N4    122.56  3.000
 NC7  O10   C3   N2    122.97  3.000
 NC7  N4    C3   N2    114.47  3.000
 NC7  HN4   N4   C5    115.54  3.000
 NC7  HN4   N4   C3    117.61  3.000
 NC7  C5    N4   C3    122.07  3.000
 NC7  H52   C5   H51   106.80  3.000
 NC7  H52   C5   C6    109.60  3.000
 NC7  H51   C5   C6    109.82  3.000
 NC7  H52   C5   N4    111.35  3.000
 NC7  H51   C5   N4    108.93  3.000
 NC7  C6    C5   N4    110.27  3.000
 NC7  H62   C6   H61   106.44  3.000
 NC7  H62   C6   C7    109.82  3.000
 NC7  H61   C6   C7    109.06  3.000
 NC7  H62   C6   C5    109.32  3.000
 NC7  H61   C6   C5    109.35  3.000
 NC7  C7    C6   C5    112.66  3.000
 NC7  H72   C7   H71   106.17  3.000
 NC7  H72   C7   C8    109.44  3.000
 NC7  H71   C7   C8    109.46  3.000
 NC7  H72   C7   C6    109.42  3.000
 NC7  H71   C7   C6    109.71  3.000
 NC7  C8    C7   C6    112.44  3.000
 NC7  H82   C8   H81   105.99  3.000
 NC7  H82   C8   C9    109.46  3.000
 NC7  H81   C8   C9    109.41  3.000
 NC7  H82   C8   C7    109.38  3.000
 NC7  H81   C8   C7    109.19  3.000
 NC7  C9    C8   C7    113.16  3.000
 NC7  H92   C9   H91   106.48  3.000
 NC7  H92   C9   C11   109.92  3.000
 NC7  H91   C9   C11   109.86  3.000
 NC7  H92   C9   C8    109.40  3.000
 NC7  H91   C9   C8    109.54  3.000
 NC7  C11   C9   C8    111.51  3.000
 NC7  H112  C11  H111  105.28  3.000
 NC7  H112  C11  C12   108.11  3.000
 NC7  H111  C11  C12   107.99  3.000
 NC7  H112  C11  C9    110.54  3.000
 NC7  H111  C11  C9    110.40  3.000
 NC7  C12   C11  C9    114.10  3.000
 NC7  O14   C12  O13   122.83  3.000
 NC7  O14   C12  C11   125.39  3.000
 NC7  O13   C12  C11   111.78  3.000
 NC7  H13   O13  C12   109.96  3.000
 NC7  H152  C15  H151  106.89  3.000
 NC7  H152  C15  C16   109.18  3.000
 NC7  H151  C15  C16   110.52  3.000
 NC7  H152  C15  C1    109.09  3.000
 NC7  H151  C15  C1    109.65  3.000
 NC7  C16   C15  C1    111.38  3.000
 NC7  H162  C16  H161  106.49  3.000
 NC7  H162  C16  C17   110.53  3.000
 NC7  H161  C16  C17   109.16  3.000
 NC7  H162  C16  C15   109.78  3.000
 NC7  H161  C16  C15   109.24  3.000
 NC7  C17   C16  C15   111.51  3.000
 NC7  H172  C17  H171  106.61  3.000
 NC7  H172  C17  C18   109.32  3.000
 NC7  H171  C17  C18   110.35  3.000
 NC7  H172  C17  C16   109.36  3.000
 NC7  H171  C17  C16   110.25  3.000
 NC7  C18   C17  C16   110.85  3.000
 NC7  H182  C18  H181  106.48  3.000
 NC7  H182  C18  C19   109.96  3.000
 NC7  H181  C18  C19   109.37  3.000
 NC7  H182  C18  C17   110.48  3.000
 NC7  H181  C18  C17   109.24  3.000
 NC7  C19   C18  C17   111.19  3.000
 NC7  H192  C19  H191  106.90  3.000
 NC7  H192  C19  C18   110.53  3.000
 NC7  H191  C19  C18   109.53  3.000
 NC7  H192  C19  C1    109.62  3.000
 NC7  H191  C19  C1    108.63  3.000
 NC7  C18   C19  C1    111.51  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
 NC7  CONST_01  O10  C3   N2   C1      0.00   0.0  0
 NC7  CONST_02  N4   C3   N2   C1    180.00   0.0  0
 NC7  CONST_03  O10  C3   N4   C5      0.00   0.0  0
 NC7  CONST_04  C5   N4   C3   N2    180.00   0.0  0
 NC7  CONST_05  HN2  N2   C3   O10   180.00   0.0  0
 NC7  CONST_06  HN4  N4   C3   O10   180.00   0.0  0
 NC7  CONST_07  H13  O13  C12  C11   180.00   0.0  0
 NC7  Var_01    C17  C16  C15  C1    -55.71  30.0  1
 NC7  Var_02    C17  C18  C19  C1     55.94  30.0  1
 NC7  Var_03    C18  C17  C16  C15    55.50  30.0  1
 NC7  Var_04    C19  C18  C17  C16   -55.51  30.0  1
 NC7  Var_05    C6   C5   N4   C3    163.35  30.0  3
 NC7  Var_06    C7   C6   C5   N4    176.46  30.0  3
 NC7  Var_07    C8   C7   C6   C5   -179.57  30.0  3
 NC7  Var_08    C9   C8   C7   C6    178.98  30.0  3
 NC7  Var_09    C11  C9   C8   C7   -179.63  30.0  3
 NC7  Var_10    C12  C11  C9   C8    179.63  30.0  3
 NC7  Var_11    O13  C12  C11  C9    178.81  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
 NC7  chir_01  C1  N2  C15  C19  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
 NC7  plan-1  C1   0.020
 NC7  plan-1  N2   0.020
 NC7  plan-1  C3   0.020
 NC7  plan-1  N4   0.020
 NC7  plan-1  C5   0.020
 NC7  plan-1  O10  0.020
 NC7  plan-1  HN2  0.020
 NC7  plan-1  HN4  0.020
 NC7  plan-2  C11  0.020
 NC7  plan-2  C12  0.020
 NC7  plan-2  O13  0.020
 NC7  plan-2  O14  0.020
 NC7  plan-2  H13  0.020

