# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:24:53 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(CC1)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
#
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
 ACW  ACW  N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine  ligand  50  25  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ACW
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
 ACW  C1    C  C     0   0.521  -7.3060  -1.3940  -0.5635
 ACW  C2    C  CH1   0  -0.208  -6.0762  -0.6593  -1.0816
 ACW  C3    C  CH2   0  -0.434  -4.9625  -0.7442  -0.0284
 ACW  C4    C  CH2   0  -0.409  -3.6402  -0.1757  -0.5247
 ACW  C7    C  CH2   0  -0.593  -2.5669  -0.2658   0.5501
 ACW  C10   C  C     0   0.577  -1.2317   0.2931   0.1163
 ACW  N11   N  NH1   0  -0.638  -0.4612   0.7670   1.1180
 ACW  C12   C  CH1   0  -0.200   0.8936   1.1775   0.8864
 ACW  C13   C  C     0   0.571   1.7829  -0.0237   0.5342
 ACW  N14   N  NH2   0  -0.776  -6.3344   0.7141  -1.4389
 ACW  O15   O  O     0  -0.490  -0.8602   0.3179  -1.0467
 ACW  C16   C  CH2   0  -0.580   1.4609   1.8486   2.1336
 ACW  S17   S  S2    0  -0.232   0.4194   3.2804   2.5724
 ACW  O18   O  O     0  -0.471   1.5009  -1.1542   0.8852
 ACW  O19   O  O     0  -0.441  -8.3143  -0.8564  -0.1786
 ACW  O20   O  OH1   0  -0.594  -7.1403  -2.7123  -0.5663
 ACW  N29   N  NH1   0  -0.638   2.8941   0.3094  -0.1420
 ACW  C30   C  CH1   0  -0.216   3.9458  -0.6235  -0.4593
 ACW  C31   C  C     0   0.554   4.4941  -0.2924  -1.8364
 ACW  C32   C  CT    0   0.005   5.0586  -0.6123   0.5822
 ACW  C33   C  CH2   0  -0.474   5.8296  -1.8792   0.7851
 ACW  C37   C  CH3   0  -0.684   5.7787   0.7055   0.7369
 ACW  O42   O  O     0  -0.432   4.2337   0.7120  -2.4490
 ACW  O43   O  OH1   0  -0.576   5.3152  -1.2315  -2.2696
 ACW  C40   C  CH2   0  -0.484   4.8283  -1.4396   1.8119
 ACW  H2    H  HCH1  0   0.267  -5.7349  -1.1889  -1.9776
 ACW  H3C1  H  HCH2  0   0.243  -4.8195  -1.7861   0.2675
 ACW  H3C2  H  HCH2  0   0.231  -5.2837  -0.2083   0.8718
 ACW  H4C1  H  HCH2  0   0.236  -3.7790   0.8636  -0.8250
 ACW  H4C2  H  HCH2  0   0.228  -3.3232  -0.7215  -1.4165
 ACW  H7C1  H  HCH2  0   0.273  -2.4031  -1.3124   0.8310
 ACW  H7C2  H  HCH2  0   0.257  -2.9011   0.2389   1.4607
 ACW  H11   H  HNH1  0   0.405  -0.7557   0.6080   2.0692
 ACW  H12   H  HCH1  0   0.291   0.9154   1.8958   0.0615
 ACW  H141  H  HNH2  0   0.354  -7.0216   0.7677  -2.1795
 ACW  H142  H  HNH2  0   0.343  -6.7239   1.2146  -0.6492
 ACW  H161  H  HCH2  0   0.288   1.4958   1.1434   2.9653
 ACW  H162  H  HCH2  0   0.298   2.4745   2.1925   1.9351
 ACW  H17   H  HSH1  0   0.233   1.2263   3.7703   3.5196
 ACW  H20   H  HOH1  0   0.480  -7.9269  -3.1482  -0.2053
 ACW  H29   H  HNH1  0   0.404   3.0062   1.2641  -0.4472
 ACW  H30   H  HCH1  0   0.302   3.5104  -1.6260  -0.5022
 ACW  H331  H  HCH2  0   0.252   5.5824  -2.7388   0.1746
 ACW  H332  H  HCH2  0   0.253   6.8838  -1.7928   1.0177
 ACW  H371  H  HCH3  0   0.234   6.3152   0.9920  -0.1706
 ACW  H372  H  HCH3  0   0.231   5.0858   1.5126   0.9842
 ACW  H373  H  HCH3  0   0.243   6.5124   0.6514   1.5407
 ACW  H43   H  HOH1  0   0.487   5.6756  -0.9877  -3.1359
 ACW  H401  H  HCH2  0   0.252   5.1915  -1.0479   2.7538
 ACW  H402  H  HCH2  0   0.255   3.9055  -1.9989   1.8897

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
 ACW  C1   C2    single  1.523  0.020  1.523
 ACW  C1   O19   double  1.206  0.020  1.206
 ACW  C1   O20   single  1.329  0.020  1.329
 ACW  C2   C3    single  1.535  0.020  1.535
 ACW  C2   N14   single  1.442  0.020  1.442
 ACW  C2   H2    single  0.970  0.020  1.090
 ACW  C3   C4    single  1.522  0.020  1.522
 ACW  C3   H3C1  single  0.970  0.020  1.090
 ACW  C3   H3C2  single  0.970  0.020  1.090
 ACW  C4   C7    single  1.522  0.020  1.522
 ACW  C4   H4C1  single  0.970  0.020  1.090
 ACW  C4   H4C2  single  0.970  0.020  1.090
 ACW  C7   C10   single  1.511  0.020  1.511
 ACW  C7   H7C1  single  0.970  0.020  1.090
 ACW  C7   H7C2  single  0.970  0.020  1.090
 ACW  C10  N11   single  1.350  0.020  1.350
 ACW  C10  O15   double  1.221  0.020  1.221
 ACW  N11  C12   single  1.434  0.020  1.434
 ACW  N11  H11   single  0.860  0.020  1.020
 ACW  C12  C13   single  1.536  0.020  1.536
 ACW  C12  C16   single  1.526  0.020  1.526
 ACW  C12  H12   single  0.970  0.020  1.090
 ACW  C13  O18   double  1.217  0.020  1.217
 ACW  C13  N29   single  1.343  0.020  1.343
 ACW  N14  H141  single  0.890  0.020  1.040
 ACW  N14  H142  single  0.890  0.020  1.040
 ACW  C16  S17   single  1.824  0.020  1.824
 ACW  C16  H161  single  0.970  0.020  1.090
 ACW  C16  H162  single  0.970  0.020  1.090
 ACW  S17  H17   single  1.200  0.020  1.300
 ACW  O20  H20   single  0.850  0.020  0.980
 ACW  N29  C30   single  1.441  0.020  1.441
 ACW  N29  H29   single  0.860  0.020  1.020
 ACW  C30  C31   single  1.519  0.020  1.519
 ACW  C30  C32   single  1.524  0.020  1.524
 ACW  C30  H30   single  0.970  0.020  1.090
 ACW  C31  O42   double  1.205  0.020  1.205
 ACW  C31  O43   single  1.321  0.020  1.321
 ACW  C32  C33   single  1.497  0.020  1.497
 ACW  C32  C37   single  1.510  0.020  1.510
 ACW  C32  C40   single  1.500  0.020  1.500
 ACW  C33  C40   single  1.500  0.020  1.500
 ACW  C33  H331  single  0.970  0.020  1.090
 ACW  C33  H332  single  0.970  0.020  1.090
 ACW  C37  H371  single  0.970  0.020  1.090
 ACW  C37  H372  single  0.970  0.020  1.090
 ACW  C37  H373  single  0.970  0.020  1.090
 ACW  O43  H43   single  0.850  0.020  0.980
 ACW  C40  H401  single  0.970  0.020  1.090
 ACW  C40  H402  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
 ACW  O20   C1   O19   123.19  3.000
 ACW  O20   C1   C2    112.16  3.000
 ACW  O19   C1   C2    124.65  3.000
 ACW  H2    C2   N14   108.27  3.000
 ACW  H2    C2   C3    107.96  3.000
 ACW  N14   C2   C3    110.64  3.000
 ACW  H2    C2   C1    107.25  3.000
 ACW  N14   C2   C1    113.52  3.000
 ACW  C3    C2   C1    109.01  3.000
 ACW  H3C2  C3   H3C1  106.40  3.000
 ACW  H3C2  C3   C4    109.86  3.000
 ACW  H3C1  C3   C4    109.31  3.000
 ACW  H3C2  C3   C2    108.90  3.000
 ACW  H3C1  C3   C2    109.48  3.000
 ACW  C4    C3   C2    112.69  3.000
 ACW  H4C2  C4   H4C1  106.75  3.000
 ACW  H4C2  C4   C7    110.02  3.000
 ACW  H4C1  C4   C7    109.92  3.000
 ACW  H4C2  C4   C3    109.36  3.000
 ACW  H4C1  C4   C3    109.58  3.000
 ACW  C7    C4   C3    111.12  3.000
 ACW  H7C2  C7   H7C1  105.84  3.000
 ACW  H7C2  C7   C10   109.78  3.000
 ACW  H7C1  C7   C10   107.15  3.000
 ACW  H7C2  C7   C4    110.20  3.000
 ACW  H7C1  C7   C4    110.06  3.000
 ACW  C10   C7   C4    113.49  3.000
 ACW  O15   C10  N11   121.74  3.000
 ACW  O15   C10  C7    123.35  3.000
 ACW  N11   C10  C7    114.91  3.000
 ACW  H11   N11  C12   118.26  3.000
 ACW  H11   N11  C10   118.55  3.000
 ACW  C12   N11  C10   121.32  3.000
 ACW  H12   C12  C16   108.68  3.000
 ACW  H12   C12  C13   109.21  3.000
 ACW  C16   C12  C13   108.44  3.000
 ACW  H12   C12  N11   109.18  3.000
 ACW  C16   C12  N11   110.18  3.000
 ACW  C13   C12  N11   111.11  3.000
 ACW  N29   C13  O18   124.57  3.000
 ACW  N29   C13  C12   113.63  3.000
 ACW  O18   C13  C12   121.77  3.000
 ACW  H142  N14  H141  106.46  3.000
 ACW  H142  N14  C2    110.25  3.000
 ACW  H141  N14  C2    110.69  3.000
 ACW  H162  C16  H161  108.27  3.000
 ACW  H162  C16  S17   109.12  3.000
 ACW  H161  C16  S17   110.01  3.000
 ACW  H162  C16  C12   109.64  3.000
 ACW  H161  C16  C12   110.53  3.000
 ACW  S17   C16  C12   109.25  3.000
 ACW  H17   S17  C16    96.52  3.000
 ACW  H20   O20  C1    110.14  3.000
 ACW  H29   N29  C30   117.71  3.000
 ACW  H29   N29  C13   118.63  3.000
 ACW  C30   N29  C13   123.66  3.000
 ACW  H30   C30  C32   108.91  3.000
 ACW  H30   C30  C31   107.94  3.000
 ACW  C32   C30  C31   110.76  3.000
 ACW  H30   C30  N29   108.14  3.000
 ACW  C32   C30  N29   112.19  3.000
 ACW  C31   C30  N29   108.78  3.000
 ACW  O43   C31  O42   124.08  3.000
 ACW  O43   C31  C30   111.52  3.000
 ACW  O42   C31  C30   124.38  3.000
 ACW  C40   C32  C37   118.08  3.000
 ACW  C40   C32  C33    60.07  3.000
 ACW  C37   C32  C33   118.63  3.000
 ACW  C40   C32  C30   116.37  3.000
 ACW  C37   C32  C30   115.13  3.000
 ACW  C33   C32  C30   117.55  3.000
 ACW  H332  C33  H331  113.99  3.000
 ACW  H332  C33  C40   118.64  3.000
 ACW  H331  C33  C40   117.78  3.000
 ACW  H332  C33  C32   117.58  3.000
 ACW  H331  C33  C32   118.54  3.000
 ACW  C40   C33  C32    60.06  3.000
 ACW  H373  C37  H372  107.27  3.000
 ACW  H373  C37  H371  107.17  3.000
 ACW  H372  C37  H371  107.81  3.000
 ACW  H373  C37  C32   110.70  3.000
 ACW  H372  C37  C32   111.45  3.000
 ACW  H371  C37  C32   112.21  3.000
 ACW  H43   O43  C31   110.21  3.000
 ACW  H402  C40  H401  114.24  3.000
 ACW  H402  C40  C33   117.85  3.000
 ACW  H401  C40  C33   118.53  3.000
 ACW  H402  C40  C32   118.36  3.000
 ACW  H401  C40  C32   117.53  3.000
 ACW  C33   C40  C32    59.87  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
 ACW  CONST_01  C12   N11  C10  C7    180.00   0.0  0
 ACW  CONST_02  O15   C10  N11  C12     0.00   0.0  0
 ACW  CONST_03  C30   N29  C13  C12   180.00   0.0  0
 ACW  CONST_04  C30   N29  C13  O18     0.00   0.0  0
 ACW  CONST_05  H11   N11  C10  C7      0.00   0.0  0
 ACW  CONST_06  H29   N29  C13  C12     0.00   0.0  0
 ACW  CONST_07  H20   O20  C1   C2    180.00   0.0  0
 ACW  CONST_08  H43   O43  C31  C30   180.00   0.0  0
 ACW  Var_01    C40   C33  C32  C30  -106.12  30.0  1
 ACW  Var_02    H401  C40  C33  C32  -107.02  30.0  1
 ACW  Var_03    H371  C37  C32  C33    82.96  30.0  3
 ACW  Var_04    C7    C4   C3   C2    179.47  30.0  3
 ACW  Var_05    C10   C7   C4   C3   -179.63  30.0  3
 ACW  Var_06    N11   C10  C7   C4    152.56  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
 ACW  chir_01  C2   C1   C3   N14  positiv
 ACW  chir_02  C12  N11  C13  C16  positiv
 ACW  chir_03  C30  N29  C31  C32  negativ
 ACW  chir_04  C32  C33  C37  C40  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
 ACW  plan-1  C7   0.020
 ACW  plan-1  C10  0.020
 ACW  plan-1  N11  0.020
 ACW  plan-1  C12  0.020
 ACW  plan-1  O15  0.020
 ACW  plan-1  H11  0.020
 ACW  plan-2  C12  0.020
 ACW  plan-2  C13  0.020
 ACW  plan-2  O18  0.020
 ACW  plan-2  N29  0.020
 ACW  plan-2  C30  0.020
 ACW  plan-2  H29  0.020
 ACW  plan-3  C1   0.020
 ACW  plan-3  C2   0.020
 ACW  plan-3  O19  0.020
 ACW  plan-3  O20  0.020
 ACW  plan-3  H20  0.020
 ACW  plan-4  C30  0.020
 ACW  plan-4  C31  0.020
 ACW  plan-4  O42  0.020
 ACW  plan-4  O43  0.020
 ACW  plan-4  H43  0.020

