# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:30:45 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-yl)methyl]carbamoyl}-1H-pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
#
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
 162  162  N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-yl)methyl]carbamoyl}-1H-pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]glycine  peptide  64  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_162
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
 162  C12   C  C      0   0.563  -1.5729  -0.0634   0.8900
 162  O1    O  O      0  -0.383  -0.9980  -1.0893   1.1372
 162  C13   C  CH1    0  -0.242  -3.0947   0.0860   0.8727
 162  C14   C  CH2    0  -0.443  -3.5791   0.5563  -0.5073
 162  C15   C  CH1    0  -0.215  -5.0812   0.8261  -0.5726
 162  C16   C  CH2    0  -0.432  -5.5111   1.9515   0.3682
 162  C17   C  CH2    0  -0.427  -7.0046   2.2441   0.2591
 162  C18   C  CH2    0  -0.429  -7.4037   2.5687  -1.1764
 162  C19   C  CH2    0  -0.432  -6.9844   1.4500  -2.1241
 162  C20   C  CH2    0  -0.414  -5.4922   1.1565  -2.0084
 162  N5    N  NH1    0  -0.595  -3.7838  -1.0960   1.3059
 162  C21   C  CH2    0  -0.420  -3.7705  -2.2446   0.4225
 162  C22   C  C      0   0.397  -3.9261  -3.5712   1.1913
 162  O2    O  OC    -1  -0.622  -4.1276  -4.5794   0.4871
 162  O3    O  O      0  -0.603  -3.8174  -3.5343   2.4326
 162  O     O  O      0  -0.489   0.6661  -0.7306  -1.2335
 162  C8    C  CR5    0   0.222   0.5103   1.1079   0.2557
 162  C9    C  CR15   0  -0.357   0.9585   2.3962   0.3247
 162  C10   C  CR15   0  -0.333  -0.1259   3.2092   0.7558
 162  C11   C  CR15   0  -0.045  -1.1996   2.3909   0.9277
 162  N4    N  NR5    0  -0.555  -0.8229   1.1008   0.6188
 162  N     N  N      0  -0.642   7.9175   1.8033  -1.7810
 162  N1    N  NH2    0  -0.801   8.6453   1.5537   0.3809
 162  C1    C  CR5    0   0.262   6.7339   0.2650  -0.3289
 162  N2    N  NR5    0  -0.465   6.8668  -0.8264   0.4913
 162  C2    C  CH3    0  -0.524   8.0669  -1.3008   1.1521
 162  C3    C  CR15   0  -0.084   5.6842  -1.4918   0.5277
 162  C4    C  CR15   0  -0.414   5.4423   0.2785  -0.8087
 162  C5    C  CR5    0  -0.005   4.7703  -0.8370  -0.2635
 162  C6    C  CH2    0  -0.347   3.3488  -1.2291  -0.4855
 162  N3    N  NH1    0  -0.626   2.4517  -0.2304   0.0656
 162  H13   H  HCH1   0   0.272  -3.3231   0.8724   1.6031
 162  H141  H  HCH2   0   0.245  -3.0470   1.4657  -0.7981
 162  H142  H  HCH2   0   0.243  -3.3143  -0.1958  -1.2574
 162  H15   H  HCH1   0   0.222  -5.6114  -0.0849  -0.2717
 162  H161  H  HCH2   0   0.231  -5.2614   1.7033   1.4033
 162  H162  H  HCH2   0   0.204  -4.9474   2.8593   0.1183
 162  H171  H  HCH2   0   0.209  -7.5698   1.3710   0.6034
 162  H172  H  HCH2   0   0.225  -7.2736   3.0681   0.9247
 162  H181  H  HCH2   0   0.224  -8.4811   2.7400  -1.2430
 162  H182  H  HCH2   0   0.207  -6.9202   3.5028  -1.4829
 162  H191  H  HCH2   0   0.208  -7.5506   0.5436  -1.8831
 162  H192  H  HCH2   0   0.225  -7.2372   1.7093  -3.1552
 162  H201  H  HCH2   0   0.204  -4.9218   2.0285  -2.3515
 162  H202  H  HCH2   0   0.224  -5.2182   0.3292  -2.6698
 162  H5    H  HNH1   0   0.345  -3.4727  -1.3962   2.2210
 162  H211  H  HCH2   0   0.214  -4.5864  -2.1767  -0.3052
 162  H212  H  HCH2   0   0.212  -2.8502  -2.3288  -0.1715
 162  H9    H  HCR5   0   0.269   1.9445   2.7326   0.0442
 162  H10   H  HCR5   0   0.262  -0.1120   4.2743   0.9211
 162  H11   H  HCR5   0   0.297  -2.1849   2.6242   1.2943
 162  H     H  H      0   0.331   7.2774   1.3887  -2.4480
 162  H11A  H  HNH2   0   0.385   9.2665   2.3284   0.2057
 162  H12   H  HNH2   0   0.390   8.2946   1.5250   1.3239
 162  H21   H  HCH3   0   0.251   8.3098  -0.7051   2.0299
 162  H22   H  HCH3   0   0.263   7.8985  -2.3251   1.4727
 162  H23   H  HCH3   0   0.261   8.9151  -1.2889   0.4727
 162  H3    H  HCR5   0   0.285   5.5765  -2.3967   1.1056
 162  H4    H  HCR5   0   0.257   5.0222   1.0293  -1.4614
 162  H61   H  HCH2   0   0.255   3.1385  -1.3246  -1.5518
 162  H62   H  HCH2   0   0.251   3.1562  -2.2089  -0.0380
 162  HN3   H  HNH1   0   0.405   2.7663   0.2849   0.8723
 162  C7    C  C      0   0.513   1.1929  -0.0556  -0.3612
 162  C     C  C      0   0.313   7.7865   1.2483  -0.6357

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
 162  N    C     double    1.279  0.020  1.279
 162  N    H     single    0.860  0.020  0.860
 162  C    N1    single    1.365  0.020  1.365
 162  C    C1    single    1.473  0.020  1.473
 162  N1   H11A  single    0.890  0.020  1.040
 162  N1   H12   single    0.890  0.020  1.040
 162  C1   N2    aromatic  1.372  0.020  1.372
 162  C1   C4    aromatic  1.378  0.020  1.378
 162  N2   C2    single    1.450  0.020  1.450
 162  N2   C3    aromatic  1.357  0.020  1.357
 162  C2   H21   single    0.970  0.020  1.090
 162  C2   H22   single    0.970  0.020  1.090
 162  C2   H23   single    0.970  0.020  1.090
 162  C3   C5    aromatic  1.375  0.020  1.375
 162  C3   H3    single    0.930  0.020  1.080
 162  C4   C5    aromatic  1.412  0.020  1.412
 162  C4   H4    single    0.930  0.020  1.080
 162  C5   C6    single    1.491  0.020  1.491
 162  C6   N3    single    1.451  0.020  1.451
 162  C6   H61   single    0.970  0.020  1.090
 162  C6   H62   single    0.970  0.020  1.090
 162  N3   C7    single    1.341  0.020  1.341
 162  N3   HN3   single    0.860  0.020  1.020
 162  C7   O     double    1.222  0.020  1.222
 162  C7   C8    single    1.483  0.020  1.483
 162  C8   C9    aromatic  1.366  0.020  1.366
 162  C8   N4    aromatic  1.382  0.020  1.382
 162  C9   C10   aromatic  1.422  0.020  1.422
 162  C9   H9    single    0.930  0.020  1.080
 162  C10  C11   aromatic  1.361  0.020  1.361
 162  C10  H10   single    0.930  0.020  1.080
 162  C11  N4    aromatic  1.379  0.020  1.379
 162  C11  H11   single    0.930  0.020  1.080
 162  N4   C12   single    1.411  0.020  1.411
 162  C12  O1    double    1.202  0.020  1.202
 162  C12  C13   single    1.529  0.020  1.529
 162  C13  C14   single    1.536  0.020  1.536
 162  C13  N5    single    1.435  0.020  1.435
 162  C13  H13   single    0.970  0.020  1.090
 162  C14  C15   single    1.528  0.020  1.528
 162  C14  H141  single    0.970  0.020  1.090
 162  C14  H142  single    0.970  0.020  1.090
 162  C15  C16   single    1.529  0.020  1.529
 162  C15  C20   single    1.530  0.020  1.530
 162  C15  H15   single    0.970  0.020  1.090
 162  C16  C17   single    1.526  0.020  1.526
 162  C16  H161  single    0.970  0.020  1.090
 162  C16  H162  single    0.970  0.020  1.090
 162  C17  C18   single    1.525  0.020  1.525
 162  C17  H171  single    0.970  0.020  1.090
 162  C17  H172  single    0.970  0.020  1.090
 162  C18  C19   single    1.525  0.020  1.525
 162  C18  H181  single    0.970  0.020  1.090
 162  C18  H182  single    0.970  0.020  1.090
 162  C19  C20   single    1.525  0.020  1.525
 162  C19  H191  single    0.970  0.020  1.090
 162  C19  H192  single    0.970  0.020  1.090
 162  C20  H201  single    0.970  0.020  1.090
 162  C20  H202  single    0.970  0.020  1.090
 162  N5   C21   single    1.449  0.020  1.449
 162  N5   H5    single    0.890  0.020  1.040
 162  C21  C22   single    1.541  0.020  1.541
 162  C21  H211  single    0.970  0.020  1.090
 162  C21  H212  single    0.970  0.020  1.090
 162  C22  O2    deloc     1.246  0.020  1.246
 162  C22  O3    deloc     1.247  0.020  1.247

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
 162  N4    C12  C13   116.49  3.000
 162  C13   C12  O1    124.18  3.000
 162  N4    C12  O1    119.32  3.000
 162  H13   C13  N5    106.82  3.000
 162  H13   C13  C14   108.23  3.000
 162  N5    C13  C14   111.83  3.000
 162  H13   C13  C12   105.64  3.000
 162  N5    C13  C12   113.20  3.000
 162  C14   C13  C12   110.72  3.000
 162  H142  C14  H141  105.76  3.000
 162  H142  C14  C15   109.26  3.000
 162  H141  C14  C15   108.68  3.000
 162  H142  C14  C13   109.20  3.000
 162  H141  C14  C13   109.89  3.000
 162  C15   C14  C13   113.74  3.000
 162  H15   C15  C20   107.89  3.000
 162  H15   C15  C16   107.87  3.000
 162  C20   C15  C16   110.07  3.000
 162  H15   C15  C14   108.49  3.000
 162  C20   C15  C14   110.03  3.000
 162  C16   C15  C14   112.35  3.000
 162  H162  C16  H161  106.62  3.000
 162  H162  C16  C17   109.14  3.000
 162  H161  C16  C17   109.57  3.000
 162  H162  C16  C15   108.92  3.000
 162  H161  C16  C15   110.57  3.000
 162  C17   C16  C15   111.87  3.000
 162  H172  C17  H171  106.40  3.000
 162  H172  C17  C18   110.39  3.000
 162  H171  C17  C18   109.30  3.000
 162  H172  C17  C16   110.00  3.000
 162  H171  C17  C16   109.25  3.000
 162  C18   C17  C16   111.37  3.000
 162  H182  C18  H181  106.52  3.000
 162  H182  C18  C19   109.28  3.000
 162  H181  C18  C19   110.37  3.000
 162  H182  C18  C17   109.23  3.000
 162  H181  C18  C17   110.41  3.000
 162  C19   C18  C17   110.91  3.000
 162  H192  C19  H191  106.52  3.000
 162  H192  C19  C20   110.09  3.000
 162  H191  C19  C20   109.25  3.000
 162  H192  C19  C18   110.41  3.000
 162  H191  C19  C18   109.15  3.000
 162  C20   C19  C18   111.28  3.000
 162  H202  C20  H201  106.37  3.000
 162  H202  C20  C19   110.16  3.000
 162  H201  C20  C19   109.39  3.000
 162  H202  C20  C15   109.69  3.000
 162  H201  C20  C15   109.00  3.000
 162  C19   C20  C15   112.06  3.000
 162  H5    N5   C21   108.26  3.000
 162  H5    N5   C13   111.69  3.000
 162  C21   N5   C13   117.67  3.000
 162  H212  C21  H211  105.63  3.000
 162  H212  C21  C22   106.75  3.000
 162  H211  C21  C22   108.03  3.000
 162  H212  C21  N5    113.46  3.000
 162  H211  C21  N5    110.43  3.000
 162  C22   C21  N5    112.17  3.000
 162  O3    C22  O2    126.92  3.000
 162  O3    C22  C21   117.54  3.000
 162  O2    C22  C21   115.53  3.000
 162  N4    C8   C9    107.95  3.000
 162  N4    C8   C7    123.32  3.000
 162  C9    C8   C7    127.58  3.000
 162  H9    C9   C10   126.69  3.000
 162  H9    C9   C8    125.51  3.000
 162  C10   C9   C8    107.71  3.000
 162  H10   C10  C11   125.80  3.000
 162  H10   C10  C9    126.97  3.000
 162  C11   C10  C9    107.23  3.000
 162  H11   C11  N4    121.93  3.000
 162  H11   C11  C10   129.39  3.000
 162  N4    C11  C10   108.58  3.000
 162  C11   N4   C8    108.52  3.000
 162  C11   N4   C12   125.70  3.000
 162  C8    N4   C12   124.57  3.000
 162  H     N    C     110.31  3.000
 162  H12   N1   H11A  113.54  3.000
 162  H12   N1   C     118.16  3.000
 162  H11A  N1   C     115.47  3.000
 162  C4    C1   N2    107.87  3.000
 162  C4    C1   C     126.21  3.000
 162  N2    C1   C     125.92  3.000
 162  C3    N2   C2    123.27  3.000
 162  C3    N2   C1    108.76  3.000
 162  C2    N2   C1    127.81  3.000
 162  H23   C2   H22   108.41  3.000
 162  H23   C2   H21   108.91  3.000
 162  H22   C2   H21   108.22  3.000
 162  H23   C2   N2    110.95  3.000
 162  H22   C2   N2    108.34  3.000
 162  H21   C2   N2    111.92  3.000
 162  H3    C3   C5    129.89  3.000
 162  H3    C3   N2    120.82  3.000
 162  C5    C3   N2    109.28  3.000
 162  H4    C4   C5    126.69  3.000
 162  H4    C4   C1    125.59  3.000
 162  C5    C4   C1    107.69  3.000
 162  C6    C5   C4    127.16  3.000
 162  C6    C5   C3    126.45  3.000
 162  C4    C5   C3    106.39  3.000
 162  H62   C6   H61   106.70  3.000
 162  H62   C6   N3    110.62  3.000
 162  H61   C6   N3    108.19  3.000
 162  H62   C6   C5    110.02  3.000
 162  H61   C6   C5    110.63  3.000
 162  N3    C6   C5    110.60  3.000
 162  HN3   N3   C6    117.58  3.000
 162  HN3   N3   C7    118.77  3.000
 162  C6    N3   C7    123.32  3.000
 162  N3    C7   C8    113.70  3.000
 162  C8    C7   O     122.12  3.000
 162  N3    C7   O     124.05  3.000
 162  C1    C    N1    116.35  3.000
 162  C1    C    N     123.32  3.000
 162  N1    C    N     120.33  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
 162  CONST_01  C11   C10  C9   C8     0.00   0.0  0
 162  CONST_02  C10   C11  N4   C8     0.00   0.0  0
 162  CONST_03  C11   N4   C8   C9     0.00   0.0  0
 162  CONST_04  N4    C11  C10  C9     0.00   0.0  0
 162  CONST_05  N4    C8   C9   C10    0.00   0.0  0
 162  CONST_06  C5    C3   N2   C1     0.00   0.0  0
 162  CONST_07  C3    C5   C4   C1     0.00   0.0  0
 162  CONST_08  C5    C4   C1   N2     0.00   0.0  0
 162  CONST_09  C4    C5   C3   N2     0.00   0.0  0
 162  CONST_10  C4    C1   N2   C3     0.00   0.0  0
 162  CONST_11  C9    C8   N4   C12  180.00   0.0  0
 162  CONST_12  C10   C11  N4   C12  180.00   0.0  0
 162  CONST_13  C10   C9   C8   C7   180.00   0.0  0
 162  CONST_14  C11   N4   C8   C7   180.00   0.0  0
 162  CONST_15  C3    N2   C1   C    180.00   0.0  0
 162  CONST_16  C5    C4   C1   C    180.00   0.0  0
 162  CONST_17  C6    C5   C4   C1   180.00   0.0  0
 162  CONST_18  C6    C5   C3   N2   180.00   0.0  0
 162  CONST_19  C4    C1   N2   C2   180.00   0.0  0
 162  CONST_20  C5    C3   N2   C2   180.00   0.0  0
 162  CONST_21  H10   C10  C9   C8   180.00   0.0  0
 162  CONST_22  H11   C11  N4   C8   180.00   0.0  0
 162  CONST_23  H9    C9   C10  C11  180.00   0.0  0
 162  CONST_24  H3    C3   N2   C1   180.00   0.0  0
 162  CONST_25  H4    C4   C1   N2   180.00   0.0  0
 162  CONST_31  C6    N3   C7   C8   180.00   0.0  0
 162  CONST_32  HN3   N3   C7   C8     0.00   0.0  0
 162  CONST_33  H     N    C    C1     0.00   0.0  0
 162  CONST_34  H11A  N1   C    C1   180.00   0.0  0
 162  CONST_36  C6    N3   C7   O      0.00   0.0  0
 162  Var_01    C18   C17  C16  C15  -55.88  30.0  1
 162  Var_02    C18   C19  C20  C15   55.64  30.0  1
 162  Var_03    C19   C18  C17  C16   55.29  30.0  1
 162  Var_04    C20   C19  C18  C17  -55.10  30.0  1
 162  Var_05    N2    C1   C    N    144.11  30.0  2
 162  Var_06    N3    C6   C5   C3   114.42  30.0  2
 162  Var_07    H21   C2   N2   C1    77.36  30.0  2
 162  Var_08    C5    C6   N3   C7   156.07  30.0  1
 162  Var_09    C22   C21  N5   C13  153.31  30.0  3
 162  Var_10    O2    C22  C21  N5   169.49  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
 162  chir_01  C13  C12  C14  N5   negativ
 162  chir_02  C15  C14  C16  C20  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
 162  plan-1  C12   0.020
 162  plan-1  O1    0.020
 162  plan-1  C13   0.020
 162  plan-1  O     0.020
 162  plan-1  C8    0.020
 162  plan-1  C9    0.020
 162  plan-1  C10   0.020
 162  plan-1  C11   0.020
 162  plan-1  N4    0.020
 162  plan-1  C6    0.020
 162  plan-1  N3    0.020
 162  plan-1  H9    0.020
 162  plan-1  H10   0.020
 162  plan-1  H11   0.020
 162  plan-1  HN3   0.020
 162  plan-1  C7    0.020
 162  plan-2  C1    0.020
 162  plan-2  N2    0.020
 162  plan-2  C2    0.020
 162  plan-2  C3    0.020
 162  plan-2  C4    0.020
 162  plan-2  C5    0.020
 162  plan-2  C6    0.020
 162  plan-2  H3    0.020
 162  plan-2  H4    0.020
 162  plan-2  C     0.020
 162  plan-3  N     0.020
 162  plan-3  N1    0.020
 162  plan-3  C1    0.020
 162  plan-3  H     0.020
 162  plan-3  H11A  0.020
 162  plan-3  H12   0.020
 162  plan-3  C     0.020
 162  plan-4  C21   0.020
 162  plan-4  C22   0.020
 162  plan-4  O2    0.020
 162  plan-4  O3    0.020

