# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:08:04 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(4-pyrrol-1-ylphenyl)morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)c2ccc(cc2)n3cccc3
#
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
 TB5  TB5  "4-(4-pyrrol-1-ylphenyl)morpholine"
  ligand  33  17  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TB5
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
 TB5  C10  C  CR16  0  -0.357   3.7973  -4.5903   7.0965
 TB5  N12  N  NT    0  -0.522   5.3480  -5.6878   8.5940
 TB5  C13  C  CH2   0  -0.340   6.3502  -4.6585   8.4143
 TB5  C17  C  CH2   0  -0.340   5.6231  -6.6856   9.6065
 TB5  C01  C  CR15  0  -0.365  -1.2960  -5.1182   4.6583
 TB5  C02  C  CR15  0  -0.364  -0.9944  -6.4351   4.2247
 TB5  C03  C  CR15  0  -0.071   0.1915  -6.7923   4.8118
 TB5  C05  C  CR15  0  -0.070  -0.2831  -4.7255   5.4941
 TB5  C06  C  CR6   0   0.310   1.8074  -5.7300   6.3478
 TB5  C07  C  CR16  0  -0.283   2.1739  -6.8290   7.1148
 TB5  C08  C  CR16  0  -0.355   3.3471  -6.8247   7.8472
 TB5  C09  C  CR6   0   0.403   4.1921  -5.7002   7.8652
 TB5  C11  C  CR16  0  -0.281   2.6365  -4.6152   6.3446
 TB5  C14  C  CH2   0  -0.172   7.7105  -5.1915   8.8241
 TB5  C16  C  CH2   0  -0.172   6.5326  -6.1002  10.6708
 TB5  N04  N  NR5   0  -0.514   0.6198  -5.7484   5.5841
 TB5  O15  O  O2    0  -0.488   7.7635  -5.6290  10.1648
 TB5  H1   H  HCR6  0   0.269   4.3952  -3.6896   7.0816
 TB5  H2   H  HCH2  0   0.257   6.4197  -4.3801   7.3599
 TB5  H3   H  HCH2  0   0.235   6.1076  -3.7435   8.9701
 TB5  H4   H  HCH2  0   0.257   4.6977  -6.9843  10.1048
 TB5  H5   H  HCH2  0   0.235   6.0638  -7.5961   9.1808
 TB5  H7   H  HCR5  0   0.240  -1.5733  -7.0466   3.5506
 TB5  H8   H  HCR5  0   0.274   0.7745  -7.6952   4.7274
 TB5  H9   H  HCR5  0   0.274  -0.1443  -3.8117   6.0491
 TB5  H10  H  HCR6  0   0.266   1.5401  -7.7067   7.1429
 TB5  H11  H  HCR6  0   0.268   3.6050  -7.7151   8.4037
 TB5  H12  H  HCR6  0   0.266   2.3781  -3.7494   5.7476
 TB5  H13  H  HCH2  0   0.209   7.9863  -6.0071   8.1434
 TB5  H14  H  HCH2  0   0.242   8.4540  -4.4016   8.7003
 TB5  H15  H  HCH2  0   0.209   5.9969  -5.2924  11.1858
 TB5  H16  H  HCH2  0   0.241   6.7488  -6.8701  11.4143
 TB5  H6   H  HCR5  0   0.240  -2.1605  -4.5291   4.3957

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
 TB5  C01  C05  aromatic  1.371  0.020  1.371
 TB5  C01  C02  aromatic  1.419  0.020  1.419
 TB5  C05  N04  aromatic  1.367  0.020  1.367
 TB5  C02  C03  aromatic  1.371  0.020  1.371
 TB5  N04  C03  aromatic  1.367  0.020  1.367
 TB5  N04  C06  single    1.412  0.020  1.412
 TB5  C11  C06  aromatic  1.389  0.020  1.389
 TB5  C11  C10  aromatic  1.383  0.020  1.383
 TB5  C06  C07  aromatic  1.389  0.020  1.389
 TB5  C10  C09  aromatic  1.407  0.020  1.407
 TB5  C07  C08  aromatic  1.383  0.020  1.383
 TB5  C09  C08  aromatic  1.407  0.020  1.407
 TB5  C09  N12  single    1.367  0.020  1.367
 TB5  N12  C13  single    1.448  0.020  1.448
 TB5  N12  C17  single    1.448  0.020  1.448
 TB5  C13  C14  single    1.517  0.020  1.517
 TB5  C17  C16  single    1.517  0.020  1.517
 TB5  C14  O15  single    1.411  0.020  1.411
 TB5  O15  C16  single    1.412  0.020  1.412
 TB5  C10  H1   single    0.930  0.020  1.080
 TB5  C13  H2   single    0.970  0.020  1.090
 TB5  C13  H3   single    0.970  0.020  1.090
 TB5  C17  H4   single    0.970  0.020  1.090
 TB5  C17  H5   single    0.970  0.020  1.090
 TB5  C01  H6   single    0.930  0.020  1.080
 TB5  C02  H7   single    0.930  0.020  1.080
 TB5  C03  H8   single    0.930  0.020  1.080
 TB5  C05  H9   single    0.930  0.020  1.080
 TB5  C07  H10  single    0.930  0.020  1.080
 TB5  C08  H11  single    0.930  0.020  1.080
 TB5  C11  H12  single    0.930  0.020  1.080
 TB5  C14  H13  single    0.970  0.020  1.090
 TB5  C14  H14  single    0.970  0.020  1.090
 TB5  C16  H15  single    0.970  0.020  1.090
 TB5  C16  H16  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
 TB5  H1   C10  C11  118.13  3.000
 TB5  H1   C10  C09  120.64  3.000
 TB5  C11  C10  C09  121.22  3.000
 TB5  C09  N12  C17  121.83  3.000
 TB5  C17  N12  C13  116.44  3.000
 TB5  C09  N12  C13  121.72  3.000
 TB5  H3   C13  H2   106.87  3.000
 TB5  H3   C13  C14  110.75  3.000
 TB5  H2   C13  C14  107.04  3.000
 TB5  H3   C13  N12  112.14  3.000
 TB5  H2   C13  N12  110.17  3.000
 TB5  C14  C13  N12  109.71  3.000
 TB5  H5   C17  H4   106.86  3.000
 TB5  H5   C17  C16  110.58  3.000
 TB5  H4   C17  C16  107.05  3.000
 TB5  H5   C17  N12  112.13  3.000
 TB5  H4   C17  N12  110.27  3.000
 TB5  C16  C17  N12  109.79  3.000
 TB5  H6   C01  C05  125.76  3.000
 TB5  H6   C01  C02  127.07  3.000
 TB5  C05  C01  C02  107.17  3.000
 TB5  H7   C02  C03  125.76  3.000
 TB5  H7   C02  C01  127.09  3.000
 TB5  C03  C02  C01  107.15  3.000
 TB5  H8   C03  N04  120.94  3.000
 TB5  H8   C03  C02  130.74  3.000
 TB5  N04  C03  C02  108.30  3.000
 TB5  H9   C05  N04  121.01  3.000
 TB5  H9   C05  C01  130.68  3.000
 TB5  N04  C05  C01  108.29  3.000
 TB5  N04  C06  C11  120.74  3.000
 TB5  C11  C06  C07  118.59  3.000
 TB5  N04  C06  C07  120.67  3.000
 TB5  H10  C07  C08  119.02  3.000
 TB5  H10  C07  C06  120.07  3.000
 TB5  C08  C07  C06  120.91  3.000
 TB5  H11  C08  C09  120.56  3.000
 TB5  H11  C08  C07  118.19  3.000
 TB5  C09  C08  C07  121.25  3.000
 TB5  C08  C09  N12  121.48  3.000
 TB5  N12  C09  C10  121.44  3.000
 TB5  C08  C09  C10  117.08  3.000
 TB5  H12  C11  C06  120.03  3.000
 TB5  H12  C11  C10  119.04  3.000
 TB5  C06  C11  C10  120.93  3.000
 TB5  H14  C14  H13  107.23  3.000
 TB5  H14  C14  O15  107.84  3.000
 TB5  H13  C14  O15  110.45  3.000
 TB5  H14  C14  C13  109.01  3.000
 TB5  H13  C14  C13  108.59  3.000
 TB5  O15  C14  C13  113.52  3.000
 TB5  H16  C16  H15  107.22  3.000
 TB5  H16  C16  O15  107.86  3.000
 TB5  H15  C16  O15  110.37  3.000
 TB5  H16  C16  C17  108.92  3.000
 TB5  H15  C16  C17  108.69  3.000
 TB5  O15  C16  C17  113.57  3.000
 TB5  C06  N04  C05  125.54  3.000
 TB5  C06  N04  C03  125.37  3.000
 TB5  C05  N04  C03  109.09  3.000
 TB5  C16  O15  C14  114.28  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
 TB5  CONST_01  N04  C06  C11  C10   180.00   0.0  0
 TB5  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 TB5  CONST_03  C07  C08  C09  C10     0.00   0.0  0
 TB5  CONST_04  C03  N04  C05  C01     0.00   0.0  0
 TB5  CONST_05  C06  N04  C05  C01   180.00   0.0  0
 TB5  CONST_06  N04  C03  C02  C01     0.00   0.0  0
 TB5  CONST_07  N04  C05  C01  C02     0.00   0.0  0
 TB5  CONST_08  C05  N04  C03  C02     0.00   0.0  0
 TB5  CONST_09  C06  N04  C03  C02   180.00   0.0  0
 TB5  CONST_10  C05  C01  C02  C03     0.00   0.0  0
 TB5  CONST_15  C09  C10  C11  C06     0.00   0.0  0
 TB5  CONST_16  C09  C08  C07  C06     0.00   0.0  0
 TB5  CONST_17  N04  C06  C07  C08   180.00   0.0  0
 TB5  CONST_18  C11  C06  C07  C08     0.00   0.0  0
 TB5  CONST_19  C11  C10  C09  C08     0.00   0.0  0
 TB5  CONST_20  C11  C10  C09  N12   180.00   0.0  0
 TB5  CONST_21  C07  C08  C09  N12   180.00   0.0  0
 TB5  CONST_22  H11  C08  C09  C10   180.00   0.0  0
 TB5  CONST_23  H1   C10  C09  N12     0.00   0.0  0
 TB5  CONST_24  H11  C08  C09  N12     0.00   0.0  0
 TB5  CONST_25  H8   C03  C02  C01   180.00   0.0  0
 TB5  CONST_26  H9   C05  C01  C02   180.00   0.0  0
 TB5  CONST_27  H6   C01  C02  C03   180.00   0.0  0
 TB5  CONST_28  H9   C05  N04  C03   180.00   0.0  0
 TB5  CONST_29  H7   C02  C01  C05   180.00   0.0  0
 TB5  CONST_30  H8   C03  N04  C05   180.00   0.0  0
 TB5  CONST_31  H9   C05  N04  C06     0.00   0.0  0
 TB5  CONST_32  H8   C03  N04  C06     0.00   0.0  0
 TB5  CONST_33  H1   C10  C11  C06   180.00   0.0  0
 TB5  CONST_34  H11  C08  C07  C06   180.00   0.0  0
 TB5  CONST_35  H12  C11  C06  C07   180.00   0.0  0
 TB5  CONST_36  H1   C10  C09  C08   180.00   0.0  0
 TB5  CONST_37  H12  C11  C10  C09   180.00   0.0  0
 TB5  CONST_38  H10  C07  C08  C09   180.00   0.0  0
 TB5  CONST_39  H10  C07  C06  C11   180.00   0.0  0
 TB5  CONST_40  H6   C01  C05  N04   180.00   0.0  0
 TB5  CONST_41  H7   C02  C03  N04   180.00   0.0  0
 TB5  CONST_42  H12  C11  C06  N04     0.00   0.0  0
 TB5  CONST_43  H10  C07  C06  N04     0.00   0.0  0
 TB5  Var_01    C13  N12  C09  C10   -12.38  30.0  2
 TB5  Var_02    C17  N12  C09  C10   166.26  30.0  2
 TB5  Var_03    O15  C14  C13  N12   -58.82  30.0  1
 TB5  Var_04    O15  C16  C17  N12   -58.52  30.0  1
 TB5  Var_05    C08  C09  N12  C13   167.40  30.0  2
 TB5  Var_06    C16  C17  N12  C13    26.69  30.0  1
 TB5  Var_07    C16  O15  C14  C13    28.90  30.0  1
 TB5  Var_08    C08  C09  N12  C17   -13.96  30.0  2
 TB5  Var_09    C14  C13  N12  C17    26.95  30.0  1
 TB5  Var_10    C14  O15  C16  C17    28.57  30.0  1
 TB5  Var_11    C14  C13  N12  C09  -154.34  30.0  1
 TB5  Var_12    C16  C17  N12  C09  -152.02  30.0  1
 TB5  Var_13    H13  C14  C13  N12    64.44  30.0  1
 TB5  Var_14    H14  C14  C13  N12  -179.04  30.0  1
 TB5  Var_15    H15  C16  C17  N12    64.75  30.0  1
 TB5  Var_16    H16  C16  C17  N12  -178.74  30.0  1
 TB5  Var_17    H4   C17  N12  C13   144.40  30.0  1
 TB5  Var_18    H5   C17  N12  C13   -96.65  30.0  1
 TB5  Var_19    H2   C13  N12  C17   144.55  30.0  1
 TB5  Var_20    H3   C13  N12  C17   -96.55  30.0  1
 TB5  Var_21    H2   C13  N12  C09   -36.74  30.0  1
 TB5  Var_22    H3   C13  N12  C09    82.16  30.0  1
 TB5  Var_23    H4   C17  N12  C09   -34.31  30.0  1
 TB5  Var_24    H5   C17  N12  C09    84.64  30.0  1
 TB5  Var_25    H15  C16  O15  C14   -93.77  30.0  1
 TB5  Var_26    H16  C16  O15  C14   149.39  30.0  1
 TB5  Var_27    H13  C14  O15  C16   -93.34  30.0  1
 TB5  Var_28    H14  C14  O15  C16   149.79  30.0  1
 TB5  Var_29    H2   C13  C14  O15  -178.36  30.0  1
 TB5  Var_30    H3   C13  C14  O15    65.49  30.0  1
 TB5  Var_31    H4   C17  C16  O15  -178.21  30.0  1
 TB5  Var_32    H5   C17  C16  O15    65.73  30.0  1

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
 TB5  plan-1  C01  0.020
 TB5  plan-1  C02  0.020
 TB5  plan-1  C03  0.020
 TB5  plan-1  C05  0.020
 TB5  plan-1  C06  0.020
 TB5  plan-1  N04  0.020
 TB5  plan-1  H7   0.020
 TB5  plan-1  H8   0.020
 TB5  plan-1  H9   0.020
 TB5  plan-1  H6   0.020
 TB5  plan-2  C10  0.020
 TB5  plan-2  N12  0.020
 TB5  plan-2  C06  0.020
 TB5  plan-2  C07  0.020
 TB5  plan-2  C08  0.020
 TB5  plan-2  C09  0.020
 TB5  plan-2  C11  0.020
 TB5  plan-2  N04  0.020
 TB5  plan-2  H1   0.020
 TB5  plan-2  H10  0.020
 TB5  plan-2  H11  0.020
 TB5  plan-2  H12  0.020

