# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:14:33 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
#
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
 KVR  KVR  "4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid"  ligand  41  23  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KVR
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
 KVR  C01  C  CH3    0  -0.436  187.9790  59.5510  246.6582
 KVR  C03  C  CR6    0   0.398  189.4611  57.7005  246.6689
 KVR  C04  C  CR16   0  -0.402  189.7206  56.3990  247.1096
 KVR  C05  C  CR6    0   0.160  190.8852  55.7414  246.7584
 KVR  C06  C  CR6    0  -0.197  191.8398  56.4096  245.9753
 KVR  C07  C  CR16   0  -0.231  191.5860  57.7036  245.5491
 KVR  C08  C  CR16   0  -0.388  190.3999  58.3521  245.8751
 KVR  C10  C  CH2    0  -0.551  194.1238  55.2187  247.0953
 KVR  C11  C  CH2    0  -0.337  193.1743  55.2142  248.2921
 KVR  C13  C  CH2    0  -0.327  191.1378  54.3342  247.2122
 KVR  C15  C  CR6    0   0.093  191.4293  51.9746  248.9385
 KVR  C16  C  CR16   0  -0.272  190.6580  52.2963  250.0542
 KVR  C17  C  CR16   0  -0.279  189.6404  51.4571  250.4774
 KVR  C18  C  CR6    0  -0.110  189.3535  50.2722  249.7991
 KVR  C19  C  CR16   0  -0.276  190.1208  49.9587  248.6818
 KVR  C20  C  CR16   0  -0.301  191.1430  50.7985  248.2563
 KVR  C21  C  C      0   0.389  188.2336  49.3494  250.2711
 KVR  N12  N  NT     0  -0.395  192.1013  54.2466  248.3061
 KVR  O02  O  O2     0  -0.466  188.2913  58.2332  247.0618
 KVR  O22  O  O      0  -0.588  188.0388  48.3197  249.5966
 KVR  O23  O  OC    -1  -0.588  187.6126  49.7058  251.2912
 KVR  S09  S  S2     0  -0.016  193.3274  55.5915  245.4852
 KVR  H1   H  HCH3   0   0.259  187.0062  59.7828  247.0846
 KVR  H2   H  HCH3   0   0.228  188.7080  60.2757  247.0303
 KVR  H3   H  HCH3   0   0.228  187.9170  59.6416  245.5705
 KVR  H4   H  HCR6   0   0.258  188.9854  55.8970  247.7279
 KVR  H5   H  HCR6   0   0.265  192.3233  58.2259  244.9528
 KVR  H6   H  HCR6   0   0.280  190.2394  59.3587  245.5138
 KVR  H7   H  HCH2   0   0.272  194.6063  54.2487  246.9711
 KVR  H8   H  HCH2   0   0.273  194.9060  55.9572  247.2754
 KVR  H9   H  HCH2   0   0.262  193.7894  55.0389  249.1789
 KVR  H10  H  HCH2   0   0.259  192.7580  56.2152  248.4206
 KVR  H11  H  HCH2   0   0.253  190.1981  53.8848  247.5400
 KVR  H12  H  HCH2   0   0.217  191.4758  53.7549  246.3390
 KVR  H13  H  HCH2   0   0.218  193.0188  52.4611  247.5941
 KVR  H14  H  HCH2   0   0.251  193.3239  52.8896  249.2718
 KVR  H15  H  HCR6   0   0.234  190.8586  53.2157  250.5918
 KVR  H16  H  HCR6   0   0.236  189.0565  51.7249  251.3483
 KVR  H17  H  HCR6   0   0.236  189.9136  49.0487  248.1342
 KVR  H18  H  HCR6   0   0.238  191.7229  50.5341  247.3788
 KVR  C14  C  CH2    0  -0.349  192.5496  52.8816  248.4985

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
 KVR  S09  C06  single    1.767  0.020  1.767
 KVR  S09  C10  single    1.835  0.020  1.835
 KVR  C07  C08  aromatic  1.391  0.020  1.391
 KVR  C07  C06  aromatic  1.386  0.020  1.386
 KVR  C08  C03  aromatic  1.391  0.020  1.391
 KVR  C06  C05  aromatic  1.404  0.020  1.404
 KVR  C10  C11  single    1.528  0.020  1.528
 KVR  C01  O02  single    1.413  0.020  1.413
 KVR  C03  O02  single    1.344  0.020  1.344
 KVR  C03  C04  aromatic  1.398  0.020  1.398
 KVR  C05  C04  aromatic  1.383  0.020  1.383
 KVR  C05  C13  single    1.500  0.020  1.500
 KVR  C13  N12  single    1.460  0.020  1.460
 KVR  C11  N12  single    1.445  0.020  1.445
 KVR  O22  C21  deloc     1.246  0.020  1.246
 KVR  C19  C20  aromatic  1.390  0.020  1.390
 KVR  C19  C18  aromatic  1.391  0.020  1.391
 KVR  C20  C15  aromatic  1.389  0.020  1.389
 KVR  N12  C14  single    1.450  0.020  1.450
 KVR  C21  C18  single    1.526  0.020  1.526
 KVR  C21  O23  deloc     1.246  0.020  1.246
 KVR  C18  C17  aromatic  1.395  0.020  1.395
 KVR  C15  C14  single    1.507  0.020  1.507
 KVR  C15  C16  aromatic  1.394  0.020  1.394
 KVR  C17  C16  aromatic  1.385  0.020  1.385
 KVR  C01  H1   single    0.970  0.020  1.090
 KVR  C01  H2   single    0.970  0.020  1.090
 KVR  C01  H3   single    0.970  0.020  1.090
 KVR  C04  H4   single    0.930  0.020  1.080
 KVR  C07  H5   single    0.930  0.020  1.080
 KVR  C08  H6   single    0.930  0.020  1.080
 KVR  C10  H7   single    0.970  0.020  1.090
 KVR  C10  H8   single    0.970  0.020  1.090
 KVR  C11  H9   single    0.970  0.020  1.090
 KVR  C11  H10  single    0.970  0.020  1.090
 KVR  C13  H11  single    0.970  0.020  1.090
 KVR  C13  H12  single    0.970  0.020  1.090
 KVR  C14  H13  single    0.970  0.020  1.090
 KVR  C14  H14  single    0.970  0.020  1.090
 KVR  C16  H15  single    0.930  0.020  1.080
 KVR  C17  H16  single    0.930  0.020  1.080
 KVR  C19  H17  single    0.930  0.020  1.080
 KVR  C20  H18  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
 KVR  H3   C01  H2   108.76  3.000
 KVR  H3   C01  H1   108.78  3.000
 KVR  H2   C01  H1   108.78  3.000
 KVR  H3   C01  O02  111.96  3.000
 KVR  H2   C01  O02  111.93  3.000
 KVR  H1   C01  O02  106.53  3.000
 KVR  O02  C03  C08  124.64  3.000
 KVR  O02  C03  C04  115.99  3.000
 KVR  C08  C03  C04  119.37  3.000
 KVR  H4   C04  C05  119.73  3.000
 KVR  H4   C04  C03  119.01  3.000
 KVR  C05  C04  C03  121.26  3.000
 KVR  C13  C05  C06  120.05  3.000
 KVR  C13  C05  C04  120.74  3.000
 KVR  C06  C05  C04  119.21  3.000
 KVR  S09  C06  C07  120.08  3.000
 KVR  C07  C06  C05  119.43  3.000
 KVR  S09  C06  C05  120.45  3.000
 KVR  H5   C07  C08  119.02  3.000
 KVR  H5   C07  C06  119.68  3.000
 KVR  C08  C07  C06  121.30  3.000
 KVR  H6   C08  C07  118.83  3.000
 KVR  H6   C08  C03  121.76  3.000
 KVR  C07  C08  C03  119.40  3.000
 KVR  H8   C10  H7   107.68  3.000
 KVR  H8   C10  S09  108.58  3.000
 KVR  H7   C10  S09  105.84  3.000
 KVR  H8   C10  C11  108.56  3.000
 KVR  H7   C10  C11  111.20  3.000
 KVR  S09  C10  C11  114.73  3.000
 KVR  H10  C11  H9   105.42  3.000
 KVR  H10  C11  N12  109.25  3.000
 KVR  H9   C11  N12  107.61  3.000
 KVR  H10  C11  C10  109.06  3.000
 KVR  H9   C11  C10  106.63  3.000
 KVR  N12  C11  C10  118.11  3.000
 KVR  H12  C13  H11  106.60  3.000
 KVR  H12  C13  N12  111.10  3.000
 KVR  H11  C13  N12  108.56  3.000
 KVR  H12  C13  C05  107.78  3.000
 KVR  H11  C13  C05  109.38  3.000
 KVR  N12  C13  C05  113.21  3.000
 KVR  C20  C15  C16  118.31  3.000
 KVR  C16  C15  C14  120.41  3.000
 KVR  C20  C15  C14  121.28  3.000
 KVR  H15  C16  C17  119.89  3.000
 KVR  H15  C16  C15  119.36  3.000
 KVR  C17  C16  C15  120.75  3.000
 KVR  H16  C17  C18  119.37  3.000
 KVR  H16  C17  C16  119.50  3.000
 KVR  C18  C17  C16  121.14  3.000
 KVR  C21  C18  C19  121.13  3.000
 KVR  C21  C18  C17  120.94  3.000
 KVR  C19  C18  C17  117.93  3.000
 KVR  H17  C19  C20  119.62  3.000
 KVR  H17  C19  C18  119.36  3.000
 KVR  C20  C19  C18  121.03  3.000
 KVR  H18  C20  C19  119.59  3.000
 KVR  H18  C20  C15  119.56  3.000
 KVR  C19  C20  C15  120.85  3.000
 KVR  O23  C21  O22  126.97  3.000
 KVR  O23  C21  C18  116.48  3.000
 KVR  O22  C21  C18  116.55  3.000
 KVR  C14  N12  C13  111.10  3.000
 KVR  C14  N12  C11  113.72  3.000
 KVR  C13  N12  C11  116.26  3.000
 KVR  C03  O02  C01  118.58  3.000
 KVR  C10  S09  C06  102.48  3.000
 KVR  H14  C14  H13  106.34  3.000
 KVR  H14  C14  N12  107.80  3.000
 KVR  H13  C14  N12  112.46  3.000
 KVR  H14  C14  C15  108.91  3.000
 KVR  H13  C14  C15  109.05  3.000
 KVR  N12  C14  C15  112.06  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
 KVR  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 KVR  CONST_02  C07  C08  C03  C04     0.00   0.0  0
 KVR  CONST_03  C08  C03  C04  C05     0.00   0.0  0
 KVR  CONST_04  C18  C19  C20  C15     0.00   0.0  0
 KVR  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 KVR  CONST_06  C19  C20  C15  C16     0.00   0.0  0
 KVR  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 KVR  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 KVR  CONST_09  C20  C15  C16  C17     0.00   0.0  0
 KVR  CONST_10  O02  C03  C04  C05   180.00   0.0  0
 KVR  CONST_11  O02  C03  C08  C07   180.00   0.0  0
 KVR  CONST_12  C19  C20  C15  C14   180.00   0.0  0
 KVR  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 KVR  CONST_14  C21  C18  C17  C16   180.00   0.0  0
 KVR  CONST_15  C21  C18  C19  C20   180.00   0.0  0
 KVR  CONST_16  H5   C07  C08  C03   180.00   0.0  0
 KVR  CONST_17  H6   C08  C03  C04   180.00   0.0  0
 KVR  CONST_18  H6   C08  C07  C06   180.00   0.0  0
 KVR  CONST_19  H4   C04  C03  C08   180.00   0.0  0
 KVR  CONST_20  H17  C19  C20  C15   180.00   0.0  0
 KVR  CONST_21  H16  C17  C16  C15   180.00   0.0  0
 KVR  CONST_22  H18  C20  C15  C16   180.00   0.0  0
 KVR  CONST_23  H17  C19  C18  C17   180.00   0.0  0
 KVR  CONST_24  H18  C20  C19  C18   180.00   0.0  0
 KVR  CONST_25  H15  C16  C17  C18   180.00   0.0  0
 KVR  CONST_26  H16  C17  C18  C19   180.00   0.0  0
 KVR  CONST_27  H15  C16  C15  C20   180.00   0.0  0
 KVR  Var_01    N12  C14  C15  C16   -53.78  30.0  2
 KVR  Var_02    N12  C14  C15  C20   126.69  30.0  2
 KVR  Var_03    C08  C03  O02  C01    -0.48  30.0  1
 KVR  Var_04    C04  C03  O02  C01   179.40  30.0  1
 KVR  Var_05    O22  C21  C18  C17   179.28  30.0  2
 KVR  Var_06    O23  C21  C18  C17    -0.80  30.0  2
 KVR  Var_07    O22  C21  C18  C19    -0.80  30.0  2
 KVR  Var_08    O23  C21  C18  C19   179.12  30.0  2
 KVR  Var_09    H13  C14  C15  C16  -178.95  30.0  2
 KVR  Var_10    H14  C14  C15  C16    65.39  30.0  2
 KVR  Var_11    H13  C14  C15  C20     1.51  30.0  2
 KVR  Var_12    H14  C14  C15  C20  -114.14  30.0  2
 KVR  Var_13    H1   C01  O02  C03  -179.62  30.0  3
 KVR  Var_14    H2   C01  O02  C03   -60.84  30.0  3
 KVR  Var_15    H3   C01  O02  C03    61.58  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
 KVR  plan-1  C15  0.020
 KVR  plan-1  C16  0.020
 KVR  plan-1  C17  0.020
 KVR  plan-1  C18  0.020
 KVR  plan-1  C19  0.020
 KVR  plan-1  C20  0.020
 KVR  plan-1  C21  0.020
 KVR  plan-1  H15  0.020
 KVR  plan-1  H16  0.020
 KVR  plan-1  H17  0.020
 KVR  plan-1  H18  0.020
 KVR  plan-1  C14  0.020
 KVR  plan-2  C03  0.020
 KVR  plan-2  C04  0.020
 KVR  plan-2  C05  0.020
 KVR  plan-2  C06  0.020
 KVR  plan-2  C07  0.020
 KVR  plan-2  C08  0.020
 KVR  plan-2  C13  0.020
 KVR  plan-2  O02  0.020
 KVR  plan-2  S09  0.020
 KVR  plan-2  H4   0.020
 KVR  plan-2  H5   0.020
 KVR  plan-2  H6   0.020
 KVR  plan-3  C18  0.020
 KVR  plan-3  C21  0.020
 KVR  plan-3  O22  0.020
 KVR  plan-3  O23  0.020

