# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 16:13:44 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: ethyl 5-carbamoyl-1H-indole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=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
 4UM  4UM  'ethyl 5-carbamoyl-1H-indole-2-carboxylate'  ligand  29  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4UM
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
 4UM  C10  C  C     0   0.565   2.9230  -0.9016  -0.0442
 4UM  C11  C  C     0   0.509  -4.4657  -0.2308  -0.0065
 4UM  C16  C  CH2   0  -0.180   5.1246  -0.0220  -0.0284
 4UM  C17  C  CH3   0  -0.687   5.7704   1.3351   0.1027
 4UM  C1   C  CR56  0   0.094  -0.7345  -0.6039  -0.0247
 4UM  C2   C  CR56  0   0.363  -0.3083   0.7439  -0.0342
 4UM  C3   C  CR15  0  -0.387   0.4386  -1.4073  -0.0279
 4UM  C4   C  CR16  0  -0.367  -2.1006  -0.8934  -0.0155
 4UM  N5   N  NR15  0  -0.725   1.0455   0.7503  -0.0391
 4UM  C6   C  CR16  0  -0.290  -1.2224   1.8001  -0.0393
 4UM  C7   C  CR5   0   0.209   1.5015  -0.5458  -0.0368
 4UM  C8   C  CR6   0  -0.057  -3.0168   0.1425  -0.0181
 4UM  C9   C  CR16  0  -0.298  -2.5602   1.4819  -0.0324
 4UM  O12  O  O2    0  -0.467   3.6987   0.1680  -0.0147
 4UM  O13  O  O     0  -0.444   3.3194  -2.0420  -0.0724
 4UM  N14  N  NH2   0  -0.831  -5.3628   0.7670   0.0061
 4UM  O15  O  O     0  -0.489  -4.8116  -1.4067  -0.0083
 4UM  H1   H  HCH2  0   0.241   5.4148  -0.5061  -0.9628
 4UM  H2   H  HCH2  0   0.241   5.4152  -0.6743   0.7968
 4UM  H3   H  HCH3  0   0.242   6.8531   1.2145   0.0883
 4UM  H4   H  HCH3  0   0.238   5.4966   1.9931  -0.7217
 4UM  H5   H  HCH3  0   0.238   5.5001   1.8182   1.0414
 4UM  H6   H  HCR5  0   0.267   0.4936  -2.4839  -0.0241
 4UM  H7   H  HCR6  0   0.259  -2.4400  -1.9207  -0.0050
 4UM  H8   H  HNR5  0   0.417   1.6275   1.5724  -0.0490
 4UM  H9   H  HCR6  0   0.273  -0.8969   2.8317  -0.0498
 4UM  H10  H  HCR6  0   0.248  -3.2587   2.3075  -0.0398
 4UM  H11  H  HNH2  0   0.414  -5.1202   1.7402   0.0220
 4UM  H12  H  HNH2  0   0.404  -6.3449   0.5463   0.0189

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
 4UM  O15  C11  double    1.226  0.020  1.226
 4UM  C11  N14  single    1.342  0.020  1.342
 4UM  C11  C8   single    1.496  0.020  1.496
 4UM  C9   C8   aromatic  1.415  0.020  1.415
 4UM  C9   C6   aromatic  1.375  0.020  1.375
 4UM  C8   C4   aromatic  1.383  0.020  1.383
 4UM  C6   C2   aromatic  1.397  0.020  1.397
 4UM  C4   C1   aromatic  1.396  0.020  1.396
 4UM  C2   C1   aromatic  1.414  0.020  1.414
 4UM  C2   N5   aromatic  1.354  0.020  1.354
 4UM  C1   C3   aromatic  1.422  0.020  1.422
 4UM  N5   C7   aromatic  1.374  0.020  1.374
 4UM  C3   C7   aromatic  1.368  0.020  1.368
 4UM  C7   C10  single    1.465  0.020  1.465
 4UM  C10  O13  double    1.208  0.020  1.208
 4UM  C10  O12  single    1.322  0.020  1.322
 4UM  O12  C16  single    1.439  0.020  1.439
 4UM  C16  C17  single    1.509  0.020  1.509
 4UM  C16  H1   single    0.970  0.020  1.090
 4UM  C16  H2   single    0.970  0.020  1.090
 4UM  C17  H3   single    0.970  0.020  1.090
 4UM  C17  H4   single    0.970  0.020  1.090
 4UM  C17  H5   single    0.970  0.020  1.090
 4UM  C3   H6   single    0.930  0.020  1.080
 4UM  C4   H7   single    0.930  0.020  1.080
 4UM  N5   H8   single    0.860  0.020  1.020
 4UM  C6   H9   single    0.930  0.020  1.080
 4UM  C9   H10  single    0.930  0.020  1.080
 4UM  N14  H11  single    0.860  0.020  1.020
 4UM  N14  H12  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
 4UM  O13  C10  O12  124.90  3.000
 4UM  O12  C10  C7   111.88  3.000
 4UM  O13  C10  C7   123.22  3.000
 4UM  O15  C11  N14  121.65  3.000
 4UM  N14  C11  C8   117.51  3.000
 4UM  O15  C11  C8   120.84  3.000
 4UM  H2   C16  H1   108.14  3.000
 4UM  H2   C16  O12  109.61  3.000
 4UM  H1   C16  O12  109.28  3.000
 4UM  H2   C16  C17  110.98  3.000
 4UM  H1   C16  C17  111.07  3.000
 4UM  O12  C16  C17  107.74  3.000
 4UM  H5   C17  H4   108.76  3.000
 4UM  H5   C17  H3   107.87  3.000
 4UM  H4   C17  H3   107.85  3.000
 4UM  H5   C17  C16  111.56  3.000
 4UM  H4   C17  C16  111.71  3.000
 4UM  H3   C17  C16  108.95  3.000
 4UM  C4   C1   C3   133.63  3.000
 4UM  C3   C1   C2   106.86  3.000
 4UM  C4   C1   C2   119.51  3.000
 4UM  C6   C2   N5   130.61  3.000
 4UM  N5   C2   C1   107.82  3.000
 4UM  C6   C2   C1   121.58  3.000
 4UM  H6   C3   C7   126.10  3.000
 4UM  H6   C3   C1   127.33  3.000
 4UM  C7   C3   C1   106.57  3.000
 4UM  H7   C4   C8   120.22  3.000
 4UM  H7   C4   C1   120.25  3.000
 4UM  C8   C4   C1   119.53  3.000
 4UM  H8   N5   C7   125.32  3.000
 4UM  H8   N5   C2   125.56  3.000
 4UM  C7   N5   C2   109.12  3.000
 4UM  H9   C6   C9   120.89  3.000
 4UM  H9   C6   C2   121.61  3.000
 4UM  C9   C6   C2   117.50  3.000
 4UM  N5   C7   C3   109.64  3.000
 4UM  C3   C7   C10  126.92  3.000
 4UM  N5   C7   C10  123.44  3.000
 4UM  C9   C8   C4   119.68  3.000
 4UM  C4   C8   C11  117.04  3.000
 4UM  C9   C8   C11  123.27  3.000
 4UM  H10  C9   C8   120.94  3.000
 4UM  H10  C9   C6   116.85  3.000
 4UM  C8   C9   C6   122.21  3.000
 4UM  C16  O12  C10  118.34  3.000
 4UM  H12  N14  H11  116.64  3.000
 4UM  H12  N14  C11  119.30  3.000
 4UM  H11  N14  C11  124.05  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
 4UM  CONST_01  C9   C8   C4   C1      0.00   0.0  0
 4UM  CONST_02  C9   C6   C2   C1      0.00   0.0  0
 4UM  CONST_03  C7   N5   C2   C1      0.00   0.0  0
 4UM  CONST_04  N5   C7   C3   C1      0.00   0.0  0
 4UM  CONST_05  C8   C9   C6   C2      0.00   0.0  0
 4UM  CONST_06  C8   C4   C1   C2      0.00   0.0  0
 4UM  CONST_07  C7   C3   C1   C2      0.00   0.0  0
 4UM  CONST_08  C3   C7   N5   C2      0.00   0.0  0
 4UM  CONST_09  C8   C4   C1   C3    180.00   0.0  0
 4UM  CONST_10  C6   C2   C1   C3    180.00   0.0  0
 4UM  CONST_11  N5   C2   C1   C3      0.00   0.0  0
 4UM  CONST_12  C6   C9   C8   C4      0.00   0.0  0
 4UM  CONST_13  C6   C2   C1   C4      0.00   0.0  0
 4UM  CONST_14  N5   C2   C1   C4    180.00   0.0  0
 4UM  CONST_15  C7   C3   C1   C4    180.00   0.0  0
 4UM  CONST_16  C9   C6   C2   N5    180.00   0.0  0
 4UM  CONST_17  C7   N5   C2   C6    180.00   0.0  0
 4UM  CONST_18  C2   N5   C7   C10   180.00   0.0  0
 4UM  CONST_19  C1   C3   C7   C10   180.00   0.0  0
 4UM  CONST_20  C6   C9   C8   C11   180.00   0.0  0
 4UM  CONST_21  C1   C4   C8   C11   180.00   0.0  0
 4UM  CONST_22  H9   C6   C2   C1    180.00   0.0  0
 4UM  CONST_23  H8   N5   C2   C1    180.00   0.0  0
 4UM  CONST_24  H10  C9   C6   C2    180.00   0.0  0
 4UM  CONST_25  H7   C4   C1   C2    180.00   0.0  0
 4UM  CONST_26  H6   C3   C1   C2    180.00   0.0  0
 4UM  CONST_27  H11  N14  C11  C8      0.00   0.0  0
 4UM  CONST_28  H12  N14  C11  C8    180.00   0.0  0
 4UM  Var_01    O13  C10  C7   C3      1.66  30.0  2
 4UM  Var_02    O15  C11  C8   C4     -0.72  30.0  2
 4UM  Var_03    C7   C10  O12  C16  -179.52  30.0  1
 4UM  Var_04    C17  C16  O12  C10  -176.34  30.0  3
 4UM  Var_05    H3   C17  C16  O12  -179.66  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
 4UM  plan-1  C10  0.020
 4UM  plan-1  C11  0.020
 4UM  plan-1  C1   0.020
 4UM  plan-1  C2   0.020
 4UM  plan-1  C3   0.020
 4UM  plan-1  C4   0.020
 4UM  plan-1  N5   0.020
 4UM  plan-1  C6   0.020
 4UM  plan-1  C7   0.020
 4UM  plan-1  C8   0.020
 4UM  plan-1  C9   0.020
 4UM  plan-1  H6   0.020
 4UM  plan-1  H7   0.020
 4UM  plan-1  H8   0.020
 4UM  plan-1  H9   0.020
 4UM  plan-1  H10  0.020
 4UM  plan-2  C11  0.020
 4UM  plan-2  C8   0.020
 4UM  plan-2  N14  0.020
 4UM  plan-2  O15  0.020
 4UM  plan-2  H11  0.020
 4UM  plan-2  H12  0.020
 4UM  plan-3  C10  0.020
 4UM  plan-3  C7   0.020
 4UM  plan-3  O12  0.020
 4UM  plan-3  O13  0.020

