# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:10:13 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
#
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
 MZC  MZC  'methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate'  ligand  37  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZC
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
 MZC  C1    C  CR16  0  -0.464  -0.9648   0.3175   0.2003
 MZC  N1    N  NR15  0  -0.687  -0.2717   3.8058  -0.0119
 MZC  C2    C  CR56  0   0.057  -0.3657   1.5834   0.2314
 MZC  N2    N  NH1   0  -0.636   3.7964  -0.4223   0.3693
 MZC  O2    O  O     0  -0.499  -1.5468  -2.5256   0.5771
 MZC  C3    C  CR56  0   0.342  -1.0961   2.7263  -0.1482
 MZC  O3    O  O2    0  -0.481  -3.6187  -3.0833  -0.0953
 MZC  C4    C  CR16  0  -0.291  -2.4217   2.6308  -0.5628
 MZC  C5    C  CR16  0  -0.370  -2.9988   1.3800  -0.5849
 MZC  C6    C  CR6   0   0.368  -2.2857   0.2210  -0.2046
 MZC  C7    C  CR5   0   0.004   0.9430   2.0270   0.6088
 MZC  C8    C  CR15  0  -0.081   0.9444   3.3849   0.4429
 MZC  C10   C  CH2   0  -0.589   2.0761   1.1669   1.0573
 MZC  C11   C  CH2   0  -0.232   2.7524   0.4573  -0.1124
 MZC  C13   C  C     0   0.521   4.4853  -1.2470  -0.4327
 MZC  C14   C  CH3   0  -0.777   5.5681  -2.0555   0.2379
 MZC  C17   C  C     0   0.744  -2.6224  -2.2185   0.1113
 MZC  C18   C  CH3   0  -0.416  -3.3708  -4.4433   0.2465
 MZC  OXT   O  O     0  -0.513   4.2584  -1.3361  -1.6336
 MZC  H1    H  HCR6  0   0.264  -0.4023  -0.5557   0.4914
 MZC  HN2   H  HNH1  0   0.402   4.0516  -0.3660   1.3417
 MZC  HN3   H  HNH1  0   0.412  -3.9462  -0.9019  -0.6388
 MZC  H4    H  HCR6  0   0.263  -2.9910   3.5037  -0.8552
 MZC  H5    H  HCR6  0   0.264  -4.0313   1.2840  -0.8996
 MZC  H8    H  HCR5  0   0.282   1.7382   4.0936   0.6216
 MZC  H10   H  HCH2  0   0.257   2.8146   1.7718   1.5899
 MZC  H10A  H  HCH2  0   0.246   1.7147   0.4171   1.7682
 MZC  H11   H  HCH2  0   0.234   3.1663   1.2007  -0.7999
 MZC  H11A  H  HCH2  0   0.237   2.0161  -0.1207  -0.6761
 MZC  H14   H  HCH3  0   0.247   5.5903  -1.9409   1.3200
 MZC  H14A  H  HCH3  0   0.263   5.4352  -3.1109   0.0029
 MZC  H14B  H  HCH3  0   0.265   6.5389  -1.7552  -0.1574
 MZC  H18   H  HCH3  0   0.236  -2.5479  -4.8603  -0.3339
 MZC  H18A  H  HCH3  0   0.236  -3.1554  -4.5597   1.3085
 MZC  H18B  H  HCH3  0   0.250  -4.2843  -4.9799   0.0066
 MZC  HN1   H  HNR5  0   0.408  -0.5229   4.7636  -0.1879
 MZC  N3    N  NH1   0  -0.770  -3.0075  -0.9807  -0.2776

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
 MZC  C6   C1    aromatic  1.385  0.020  1.385
 MZC  C2   C1    aromatic  1.401  0.020  1.401
 MZC  C1   H1    single    0.930  0.020  1.080
 MZC  C3   N1    aromatic  1.365  0.020  1.365
 MZC  N1   C8    aromatic  1.365  0.020  1.365
 MZC  C3   C2    aromatic  1.408  0.020  1.408
 MZC  C2   C7    aromatic  1.432  0.020  1.432
 MZC  C11  N2    single    1.448  0.020  1.448
 MZC  N2   C13   single    1.341  0.020  1.341
 MZC  N2   HN2   single    0.860  0.020  1.020
 MZC  C17  O2    double    1.212  0.020  1.212
 MZC  C4   C3    aromatic  1.392  0.020  1.392
 MZC  C6   N3    single    1.404  0.020  1.404
 MZC  N3   C17   single    1.353  0.020  1.353
 MZC  N3   HN3   single    0.860  0.020  1.020
 MZC  C18  O3    single    1.424  0.020  1.424
 MZC  C17  O3    single    1.335  0.020  1.335
 MZC  C4   C5    aromatic  1.378  0.020  1.378
 MZC  C4   H4    single    0.930  0.020  1.080
 MZC  C5   C6    aromatic  1.413  0.020  1.413
 MZC  C5   H5    single    0.930  0.020  1.080
 MZC  C8   C7    aromatic  1.368  0.020  1.368
 MZC  C7   C10   single    1.492  0.020  1.492
 MZC  C8   H8    single    0.930  0.020  1.080
 MZC  C11  C10   single    1.526  0.020  1.526
 MZC  C10  H10   single    0.970  0.020  1.090
 MZC  C10  H10A  single    0.970  0.020  1.090
 MZC  C11  H11   single    0.970  0.020  1.090
 MZC  C11  H11A  single    0.970  0.020  1.090
 MZC  C14  C13   single    1.509  0.020  1.509
 MZC  C13  OXT   double    1.225  0.020  1.225
 MZC  C14  H14   single    0.970  0.020  1.090
 MZC  C14  H14A  single    0.970  0.020  1.090
 MZC  C14  H14B  single    0.970  0.020  1.090
 MZC  C18  H18   single    0.970  0.020  1.090
 MZC  C18  H18A  single    0.970  0.020  1.090
 MZC  C18  H18B  single    0.970  0.020  1.090
 MZC  N1   HN1   single    0.860  0.020  1.020

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
 MZC  H1    C1   C6    121.32  3.000
 MZC  H1    C1   C2    120.17  3.000
 MZC  C6    C1   C2    118.51  3.000
 MZC  HN1   N1   C8    125.07  3.000
 MZC  HN1   N1   C3    125.79  3.000
 MZC  C8    N1   C3    109.12  3.000
 MZC  C7    C2   C3    107.07  3.000
 MZC  C7    C2   C1    132.56  3.000
 MZC  C3    C2   C1    120.37  3.000
 MZC  HN2   N2   C13   118.80  3.000
 MZC  HN2   N2   C11   118.05  3.000
 MZC  C13   N2   C11   123.04  3.000
 MZC  C4    C3   C2    121.22  3.000
 MZC  C4    C3   N1    131.22  3.000
 MZC  C2    C3   N1    107.55  3.000
 MZC  C18   O3   C17   116.84  3.000
 MZC  H4    C4   C5    120.50  3.000
 MZC  H4    C4   C3    121.73  3.000
 MZC  C5    C4   C3    117.77  3.000
 MZC  H5    C5   C6    119.10  3.000
 MZC  H5    C5   C4    118.96  3.000
 MZC  C6    C5   C4    121.94  3.000
 MZC  C5    C6   N3    115.39  3.000
 MZC  C5    C6   C1    120.19  3.000
 MZC  N3    C6   C1    124.42  3.000
 MZC  C10   C7   C8    127.45  3.000
 MZC  C10   C7   C2    126.49  3.000
 MZC  C8    C7   C2    106.04  3.000
 MZC  H8    C8   C7    129.24  3.000
 MZC  H8    C8   N1    120.54  3.000
 MZC  C7    C8   N1    110.22  3.000
 MZC  H10A  C10  H10   106.60  3.000
 MZC  H10A  C10  C11   109.01  3.000
 MZC  H10   C10  C11   109.35  3.000
 MZC  H10A  C10  C7    109.84  3.000
 MZC  H10   C10  C7    109.91  3.000
 MZC  C11   C10  C7    111.98  3.000
 MZC  H11A  C11  H11   106.87  3.000
 MZC  H11A  C11  C10   110.04  3.000
 MZC  H11   C11  C10   109.47  3.000
 MZC  H11A  C11  N2    109.64  3.000
 MZC  H11   C11  N2    110.44  3.000
 MZC  C10   C11  N2    110.31  3.000
 MZC  OXT   C13  C14   121.97  3.000
 MZC  OXT   C13  N2    122.39  3.000
 MZC  C14   C13  N2    115.63  3.000
 MZC  H14B  C14  H14A  107.29  3.000
 MZC  H14B  C14  H14   108.26  3.000
 MZC  H14A  C14  H14   108.60  3.000
 MZC  H14B  C14  C13   109.29  3.000
 MZC  H14A  C14  C13   109.62  3.000
 MZC  H14   C14  C13   113.58  3.000
 MZC  O3    C17  N3    109.61  3.000
 MZC  O3    C17  O2    123.89  3.000
 MZC  N3    C17  O2    126.50  3.000
 MZC  H18B  C18  H18A  109.19  3.000
 MZC  H18B  C18  H18   109.16  3.000
 MZC  H18A  C18  H18   109.20  3.000
 MZC  H18B  C18  O3    105.80  3.000
 MZC  H18A  C18  O3    111.73  3.000
 MZC  H18   C18  O3    111.66  3.000
 MZC  HN3   N3   C17   116.04  3.000
 MZC  HN3   N3   C6    115.48  3.000
 MZC  C17   N3   C6    128.44  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
 MZC  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 MZC  CONST_02  N1   C3   C2   C1    180.00   0.0  0
 MZC  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 MZC  CONST_04  C8   C7   C2   C1    180.00   0.0  0
 MZC  CONST_05  C7   C2   C3   N1      0.00   0.0  0
 MZC  CONST_06  C5   C4   C3   N1    180.00   0.0  0
 MZC  CONST_07  C2   C7   C8   N1      0.00   0.0  0
 MZC  CONST_08  C5   C6   C1   C2      0.00   0.0  0
 MZC  CONST_09  C8   N1   C3   C2      0.00   0.0  0
 MZC  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 MZC  CONST_11  C7   C8   N1   C3      0.00   0.0  0
 MZC  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 MZC  CONST_13  C8   C7   C2   C3      0.00   0.0  0
 MZC  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 MZC  CONST_15  C8   N1   C3   C4    180.00   0.0  0
 MZC  CONST_16  C7   C2   C3   C4    180.00   0.0  0
 MZC  CONST_17  C7   C2   C1   C6    180.00   0.0  0
 MZC  CONST_18  C10  C7   C2   C1      0.00   0.0  0
 MZC  CONST_19  C10  C7   C8   N1    180.00   0.0  0
 MZC  CONST_20  N3   C6   C1   C2    180.00   0.0  0
 MZC  CONST_21  C10  C7   C2   C3    180.00   0.0  0
 MZC  CONST_22  C4   C5   C6   N3    180.00   0.0  0
 MZC  CONST_23  H5   C5   C6   C1    180.00   0.0  0
 MZC  CONST_24  H4   C4   C3   N1      0.00   0.0  0
 MZC  CONST_25  HN1  N1   C3   C2    180.00   0.0  0
 MZC  CONST_26  H8   C8   C7   C2    180.00   0.0  0
 MZC  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 MZC  CONST_28  C17  N3   C6   C1      0.00   0.0  0
 MZC  CONST_29  C17  N3   C6   C5    180.00   0.0  0
 MZC  CONST_30  HN3  N3   C6   C1    180.00   0.0  0
 MZC  CONST_31  C6   N3   C17  O2      0.00   0.0  0
 MZC  CONST_32  C6   N3   C17  O3    180.00   0.0  0
 MZC  CONST_33  C14  C13  N2   C11   180.00   0.0  0
 MZC  CONST_34  OXT  C13  N2   C11     0.00   0.0  0
 MZC  CONST_35  HN2  N2   C13  C14     0.00   0.0  0
 MZC  Var_01    C11  C10  C7   C2     77.33  30.0  2
 MZC  Var_02    C7   C10  C11  N2   -176.86  30.0  3
 MZC  Var_03    C13  N2   C11  C10   174.71  30.0  3
 MZC  Var_04    H14  C14  C13  N2      5.82  30.0  3
 MZC  Var_05    H18  C18  O3   C17   -61.19  30.0  3

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
 MZC  plan-1  C1   0.020
 MZC  plan-1  N1   0.020
 MZC  plan-1  C2   0.020
 MZC  plan-1  C3   0.020
 MZC  plan-1  C4   0.020
 MZC  plan-1  C5   0.020
 MZC  plan-1  C6   0.020
 MZC  plan-1  C7   0.020
 MZC  plan-1  C8   0.020
 MZC  plan-1  C10  0.020
 MZC  plan-1  H1   0.020
 MZC  plan-1  H4   0.020
 MZC  plan-1  H5   0.020
 MZC  plan-1  H8   0.020
 MZC  plan-1  HN1  0.020
 MZC  plan-1  N3   0.020
 MZC  plan-2  N2   0.020
 MZC  plan-2  C11  0.020
 MZC  plan-2  C13  0.020
 MZC  plan-2  C14  0.020
 MZC  plan-2  OXT  0.020
 MZC  plan-2  HN2  0.020
 MZC  plan-3  C6   0.020
 MZC  plan-3  C17  0.020
 MZC  plan-3  HN3  0.020
 MZC  plan-3  N3   0.020
 MZC  plan-4  O2   0.020
 MZC  plan-4  O3   0.020
 MZC  plan-4  C17  0.020
 MZC  plan-4  N3   0.020

