# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:07:42 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (2R)-N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
#
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
 380  380  (2R)-N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)ethanamide  ligand  57  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_380
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
 380  C1    C  C     0   0.326   6.7268   0.3945   0.4256
 380  N1    N  NH2   0  -0.826   6.8729  -0.5014   1.4510
 380  N2    N  N     0  -0.661   7.6857   0.9460  -0.2182
 380  C2    C  CR6   0   0.013   5.3306   0.7698   0.0975
 380  C3    C  CR16  0  -0.264   5.0398   1.3475  -1.1414
 380  C4    C  CR16  0  -0.344   3.7550   1.7063  -1.4838
 380  C5    C  CR6   0   0.393   2.6886   1.5143  -0.5887
 380  N3    N  NH1   0  -0.704   1.4323   1.9136  -0.9457
 380  C11   C  CH1   0  -0.291   0.2616   1.5703  -0.2002
 380  C22   C  C     0   0.556  -0.9521   2.2038  -0.8873
 380  N24   N  NH1   0  -0.616  -1.9946   2.4274  -0.0754
 380  C25   C  CH2   0  -0.360  -3.3480   2.6520  -0.5311
 380  C26   C  CR6   0   0.099  -4.2481   1.4792  -0.2185
 380  C27   C  CR16  0  -0.311  -5.5223   1.6940   0.2962
 380  C28   C  CR16  0  -0.241  -6.3630   0.6254   0.5829
 380  C29   C  CR16  0  -0.269  -5.9319  -0.6759   0.3669
 380  C30   C  CR16  0  -0.232  -4.6587  -0.8997  -0.1425
 380  C31   C  CR16  0  -0.277  -3.8255   0.1692  -0.4379
 380  O23   O  O     0  -0.475  -0.9598   2.4029  -2.0913
 380  C12   C  CR6   0   0.117  -0.0514   0.0825  -0.1367
 380  C17   C  CR16  0  -0.434  -0.6653  -0.4394   1.0032
 380  C19   C  CR6   0   0.334  -1.0983  -1.7532   1.0406
 380  O2    O  O2    0  -0.464  -1.7231  -2.3280   2.0830
 380  C24   C  CH3   0  -0.437  -2.0910  -1.5052   3.1705
 380  C20   C  CR6   0   0.301  -0.8938  -2.5823  -0.0816
 380  O3    O  O2    0  -0.463  -1.3441  -3.8442   0.0375
 380  C32   C  CH3   0  -0.438  -1.1814  -4.7145  -1.0634
 380  C16   C  CR16  0  -0.303   0.1491  -0.7330  -1.2319
 380  C18   C  CR16  0  -0.371  -0.2620  -2.0642  -1.2000
 380  C6    C  CR16  0  -0.325   2.9754   0.9443   0.6579
 380  C7    C  CR16  0  -0.283   4.2730   0.5849   0.9847
 380  H1N1  H  HNH2  0   0.391   6.1332  -1.1664   1.6073
 380  H1N2  H  HNH2  0   0.387   7.7902  -0.8991   1.5789
 380  HN2   H  H     0   0.319   8.5852   0.5745   0.0748
 380  H3    H  HCR6  0   0.249   5.8413   1.5060  -1.8507
 380  H4    H  HCR6  0   0.258   3.5602   2.1426  -2.4567
 380  HA    H  HNH1  0   0.388   1.2803   2.1427  -1.9161
 380  H11   H  HCH1  0   0.292   0.3447   1.9568   0.8227
 380  H24   H  HNH1  0   0.403  -1.8809   2.2400   0.9088
 380  H251  H  HCH2  0   0.269  -3.7439   3.5575  -0.0680
 380  H252  H  HCH2  0   0.273  -3.3166   2.8373  -1.6048
 380  H27   H  HCR6  0   0.252  -5.8605   2.7066   0.4829
 380  H28   H  HCR6  0   0.255  -7.3503   0.8125   0.9852
 380  H29   H  HCR6  0   0.254  -6.5807  -1.5111   0.5971
 380  H30   H  HCR6  0   0.249  -4.3099  -1.9109  -0.3091
 380  H31   H  HCR6  0   0.252  -2.8364  -0.0310  -0.8318
 380  H17   H  HCR6  0   0.278  -0.8078   0.2067   1.8614
 380  H241  H  HCH3  0   0.261  -2.6436  -2.1358   3.8627
 380  H242  H  HCH3  0   0.228  -1.2203  -1.0948   3.6889
 380  H243  H  HCH3  0   0.226  -2.7345  -0.6799   2.8536
 380  H321  H  HCH3  0   0.228  -0.1281  -4.8634  -1.3158
 380  H322  H  HCH3  0   0.260  -1.6093  -5.6692  -0.7685
 380  H323  H  HCH3  0   0.228  -1.7069  -4.3532  -1.9515
 380  H16   H  HCR6  0   0.249   0.6191  -0.3496  -2.1284
 380  H18   H  HCR6  0   0.283  -0.0933  -2.6832  -2.0709
 380  H6    H  HCR6  0   0.266   2.1929   0.7796   1.3863
 380  H7    H  HCR6  0   0.251   4.4455   0.1665   1.9686

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
 380  C1   N1    single    1.369  0.020  1.369
 380  C1   N2    double    1.280  0.020  1.280
 380  C1   C2    single    1.483  0.020  1.483
 380  N1   H1N1  single    0.890  0.020  1.040
 380  N1   H1N2  single    0.890  0.020  1.040
 380  N2   HN2   single    0.890  0.020  1.040
 380  C2   C3    aromatic  1.398  0.020  1.398
 380  C2   C7    aromatic  1.393  0.020  1.393
 380  C3   C4    aromatic  1.377  0.020  1.377
 380  C3   H3    single    0.930  0.020  1.080
 380  C4   C5    aromatic  1.405  0.020  1.405
 380  C4   H4    single    0.930  0.020  1.080
 380  C5   N3    single    1.366  0.020  1.366
 380  C5   C6    aromatic  1.400  0.020  1.400
 380  N3   C11   single    1.430  0.020  1.430
 380  N3   HA    single    0.890  0.020  1.040
 380  C11  C22   single    1.532  0.020  1.532
 380  C11  C12   single    1.522  0.020  1.522
 380  C11  H11   single    0.970  0.020  1.090
 380  C22  N24   single    1.340  0.020  1.340
 380  C22  O23   double    1.220  0.020  1.220
 380  N24  C25   single    1.446  0.020  1.446
 380  N24  H24   single    0.860  0.020  1.020
 380  C25  C26   single    1.511  0.020  1.511
 380  C25  H251  single    0.970  0.020  1.090
 380  C25  H252  single    0.970  0.020  1.090
 380  C26  C27   aromatic  1.391  0.020  1.391
 380  C26  C31   aromatic  1.394  0.020  1.394
 380  C27  C28   aromatic  1.390  0.020  1.390
 380  C27  H27   single    0.930  0.020  1.080
 380  C28  C29   aromatic  1.388  0.020  1.388
 380  C28  H28   single    0.930  0.020  1.080
 380  C29  C30   aromatic  1.389  0.020  1.389
 380  C29  H29   single    0.930  0.020  1.080
 380  C30  C31   aromatic  1.387  0.020  1.387
 380  C30  H30   single    0.930  0.020  1.080
 380  C31  H31   single    0.930  0.020  1.080
 380  C12  C17   aromatic  1.396  0.020  1.396
 380  C12  C16   aromatic  1.380  0.020  1.380
 380  C17  C19   aromatic  1.384  0.020  1.384
 380  C17  H17   single    0.930  0.020  1.080
 380  C19  O2    single    1.344  0.020  1.344
 380  C19  C20   aromatic  1.410  0.020  1.410
 380  O2   C24   single    1.412  0.020  1.412
 380  C24  H241  single    0.970  0.020  1.090
 380  C24  H242  single    0.970  0.020  1.090
 380  C24  H243  single    0.970  0.020  1.090
 380  C20  O3    single    1.345  0.020  1.345
 380  C20  C18   aromatic  1.385  0.020  1.385
 380  O3   C32   single    1.413  0.020  1.413
 380  C32  H321  single    0.970  0.020  1.090
 380  C32  H322  single    0.970  0.020  1.090
 380  C32  H323  single    0.970  0.020  1.090
 380  C16  C18   aromatic  1.394  0.020  1.394
 380  C16  H16   single    0.930  0.020  1.080
 380  C18  H18   single    0.930  0.020  1.080
 380  C6   C7    aromatic  1.386  0.020  1.386
 380  C6   H6    single    0.930  0.020  1.080
 380  C7   H7    single    0.930  0.020  1.080

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
 380  C2    C1   N2    119.02  3.000
 380  C2    C1   N1    115.58  3.000
 380  N2    C1   N1    125.36  3.000
 380  H1N2  N1   H1N1  112.85  3.000
 380  H1N2  N1   C1    116.76  3.000
 380  H1N1  N1   C1    118.03  3.000
 380  HN2   N2   C1    111.13  3.000
 380  C7    C2   C3    117.49  3.000
 380  C7    C2   C1    122.72  3.000
 380  C3    C2   C1    119.79  3.000
 380  H3    C3   C4    119.33  3.000
 380  H3    C3   C2    119.19  3.000
 380  C4    C3   C2    121.48  3.000
 380  H4    C4   C5    119.36  3.000
 380  H4    C4   C3    119.71  3.000
 380  C5    C4   C3    120.93  3.000
 380  C6    C5   N3    122.69  3.000
 380  C6    C5   C4    117.85  3.000
 380  N3    C5   C4    119.44  3.000
 380  HA    N3   C11   115.64  3.000
 380  HA    N3   C5    117.17  3.000
 380  C11   N3   C5    123.14  3.000
 380  H11   C11  C12   108.74  3.000
 380  H11   C11  C22   109.43  3.000
 380  C12   C11  C22   105.07  3.000
 380  H11   C11  N3    109.86  3.000
 380  C12   C11  N3    115.15  3.000
 380  C22   C11  N3    108.40  3.000
 380  O23   C22  N24   124.45  3.000
 380  O23   C22  C11   120.99  3.000
 380  N24   C22  C11   114.43  3.000
 380  H24   N24  C25   116.24  3.000
 380  H24   N24  C22   118.21  3.000
 380  C25   N24  C22   124.28  3.000
 380  H252  C25  H251  106.70  3.000
 380  H252  C25  C26   110.67  3.000
 380  H251  C25  C26   109.88  3.000
 380  H252  C25  N24   108.06  3.000
 380  H251  C25  N24   109.56  3.000
 380  C26   C25  N24   111.83  3.000
 380  C31   C26  C27   118.76  3.000
 380  C31   C26  C25   121.08  3.000
 380  C27   C26  C25   120.16  3.000
 380  H27   C27  C28   119.61  3.000
 380  H27   C27  C26   119.60  3.000
 380  C28   C27  C26   120.79  3.000
 380  H28   C28  C29   120.22  3.000
 380  H28   C28  C27   119.71  3.000
 380  C29   C28  C27   120.07  3.000
 380  H29   C29  C30   120.20  3.000
 380  H29   C29  C28   120.28  3.000
 380  C30   C29  C28   119.52  3.000
 380  H30   C30  C31   119.57  3.000
 380  H30   C30  C29   120.14  3.000
 380  C31   C30  C29   120.29  3.000
 380  H31   C31  C30   118.91  3.000
 380  H31   C31  C26   120.52  3.000
 380  C30   C31  C26   120.57  3.000
 380  C16   C12  C17   119.40  3.000
 380  C16   C12  C11   120.98  3.000
 380  C17   C12  C11   119.35  3.000
 380  H17   C17  C19   120.23  3.000
 380  H17   C17  C12   118.79  3.000
 380  C19   C17  C12   120.98  3.000
 380  C20   C19  O2    115.66  3.000
 380  C20   C19  C17   119.43  3.000
 380  O2    C19  C17   124.91  3.000
 380  C24   O2   C19   117.97  3.000
 380  H243  C24  H242  108.83  3.000
 380  H243  C24  H241  108.86  3.000
 380  H242  C24  H241  108.70  3.000
 380  H243  C24  O2    111.70  3.000
 380  H242  C24  O2    112.11  3.000
 380  H241  C24  O2    106.54  3.000
 380  C18   C20  O3    125.11  3.000
 380  C18   C20  C19   119.26  3.000
 380  O3    C20  C19   115.63  3.000
 380  C32   O3   C20   118.06  3.000
 380  H323  C32  H322  108.75  3.000
 380  H323  C32  H321  108.69  3.000
 380  H322  C32  H321  108.80  3.000
 380  H323  C32  O3    111.97  3.000
 380  H322  C32  O3    106.51  3.000
 380  H321  C32  O3    112.01  3.000
 380  H16   C16  C18   119.03  3.000
 380  H16   C16  C12   120.73  3.000
 380  C18   C16  C12   120.23  3.000
 380  H18   C18  C16   118.83  3.000
 380  H18   C18  C20   120.48  3.000
 380  C16   C18  C20   120.68  3.000
 380  H6    C6   C7    118.63  3.000
 380  H6    C6   C5    120.88  3.000
 380  C7    C6   C5    120.49  3.000
 380  H7    C7   C6    117.62  3.000
 380  H7    C7   C2    120.61  3.000
 380  C6    C7   C2    121.76  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
 380  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 380  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 380  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 380  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 380  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 380  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 380  CONST_07  C29   C28  C27  C26     0.00   0.0  0
 380  CONST_08  C29   C30  C31  C26     0.00   0.0  0
 380  CONST_09  C30   C31  C26  C27     0.00   0.0  0
 380  CONST_10  C30   C29  C28  C27     0.00   0.0  0
 380  CONST_11  C31   C26  C27  C28     0.00   0.0  0
 380  CONST_12  C31   C30  C29  C28     0.00   0.0  0
 380  CONST_13  C20   C19  C17  C12     0.00   0.0  0
 380  CONST_14  C20   C18  C16  C12     0.00   0.0  0
 380  CONST_15  C18   C16  C12  C17     0.00   0.0  0
 380  CONST_16  C18   C20  C19  C17     0.00   0.0  0
 380  CONST_17  C16   C12  C17  C19     0.00   0.0  0
 380  CONST_18  C16   C18  C20  C19     0.00   0.0  0
 380  CONST_19  C4    C3   C2   C1    180.00   0.0  0
 380  CONST_20  C6    C7   C2   C1    180.00   0.0  0
 380  CONST_21  N3    C5   C4   C3    180.00   0.0  0
 380  CONST_22  C7    C6   C5   N3    180.00   0.0  0
 380  CONST_23  C19   C17  C12  C11   180.00   0.0  0
 380  CONST_24  C18   C16  C12  C11   180.00   0.0  0
 380  CONST_25  C28   C27  C26  C25   180.00   0.0  0
 380  CONST_26  C30   C31  C26  C25   180.00   0.0  0
 380  CONST_27  O2    C19  C17  C12   180.00   0.0  0
 380  CONST_28  O3    C20  C19  C17   180.00   0.0  0
 380  CONST_29  C18   C20  C19  O2    180.00   0.0  0
 380  CONST_30  C16   C18  C20  O3    180.00   0.0  0
 380  CONST_31  H4    C4   C3   C2    180.00   0.0  0
 380  CONST_32  H6    C6   C7   C2    180.00   0.0  0
 380  CONST_33  H7    C7   C2   C3    180.00   0.0  0
 380  CONST_34  H3    C3   C4   C5    180.00   0.0  0
 380  CONST_35  H28   C28  C27  C26   180.00   0.0  0
 380  CONST_36  H30   C30  C31  C26   180.00   0.0  0
 380  CONST_37  H31   C31  C26  C27   180.00   0.0  0
 380  CONST_38  H29   C29  C28  C27   180.00   0.0  0
 380  CONST_39  H27   C27  C28  C29   180.00   0.0  0
 380  CONST_40  H18   C18  C16  C12   180.00   0.0  0
 380  CONST_41  H16   C16  C12  C17   180.00   0.0  0
 380  CONST_42  H17   C17  C19  C20   180.00   0.0  0
 380  CONST_43  C11   N3   C5   C4    180.00   0.0  0
 380  CONST_44  C6    C5   N3   C11     0.00   0.0  0
 380  CONST_45  HA    N3   C5   C4      0.00   0.0  0
 380  CONST_47  H1N2  N1   C1   C2    180.00   0.0  0
 380  CONST_48  HN2   N2   C1   C2    180.00   0.0  0
 380  CONST_50  O23   C22  N24  C25     0.00   0.0  0
 380  CONST_51  H24   N24  C22  C11     0.00   0.0  0
 380  Var_01    C3    C2   C1   N1   -161.39  30.0  2
 380  Var_02    C27   C26  C25  N24   136.08  30.0  2
 380  Var_03    C20   C19  O2   C24  -172.84  30.0  2
 380  Var_04    C18   C20  O3   C32    -0.85  30.0  2
 380  Var_05    C26   C25  N24  C22   109.01  30.0  3
 380  Var_06    H241  C24  O2   C19   175.72  30.0  3
 380  Var_07    H321  C32  O3   C20    61.41  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
 380  chir_01  C11  N3  C22  C12  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
 380  plan-1  C1    0.020
 380  plan-1  C2    0.020
 380  plan-1  C3    0.020
 380  plan-1  C4    0.020
 380  plan-1  C5    0.020
 380  plan-1  N3    0.020
 380  plan-1  C6    0.020
 380  plan-1  C7    0.020
 380  plan-1  H3    0.020
 380  plan-1  H4    0.020
 380  plan-1  H6    0.020
 380  plan-1  H7    0.020
 380  plan-2  C25   0.020
 380  plan-2  C26   0.020
 380  plan-2  C27   0.020
 380  plan-2  C28   0.020
 380  plan-2  C29   0.020
 380  plan-2  C30   0.020
 380  plan-2  C31   0.020
 380  plan-2  H27   0.020
 380  plan-2  H28   0.020
 380  plan-2  H29   0.020
 380  plan-2  H30   0.020
 380  plan-2  H31   0.020
 380  plan-3  C11   0.020
 380  plan-3  C12   0.020
 380  plan-3  C17   0.020
 380  plan-3  C19   0.020
 380  plan-3  O2    0.020
 380  plan-3  C20   0.020
 380  plan-3  O3    0.020
 380  plan-3  C16   0.020
 380  plan-3  C18   0.020
 380  plan-3  H17   0.020
 380  plan-3  H16   0.020
 380  plan-3  H18   0.020
 380  plan-4  C11   0.020
 380  plan-4  C22   0.020
 380  plan-4  N24   0.020
 380  plan-4  C25   0.020
 380  plan-4  O23   0.020
 380  plan-4  H24   0.020
 380  plan-5  C5    0.020
 380  plan-5  N3    0.020
 380  plan-5  C11   0.020
 380  plan-5  HA    0.020
 380  plan-6  C1    0.020
 380  plan-6  N1    0.020
 380  plan-6  N2    0.020
 380  plan-6  C2    0.020
 380  plan-6  H1N1  0.020
 380  plan-6  H1N2  0.020
 380  plan-6  HN2   0.020

