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Added test for iteration 2
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@ConorFWild
ConorFWild committed Aug 17, 2023
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# GEN: Generated by GRADE 1.2.19 (Nov 11 2019)
# GEN: from SMILES CN(CC=1C=CC(Cl)=C(Cl)C1)C=2C=CC(=CN2)S(=O)(=O)N
# GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
# Compound InChI unknown
#
# Number of restraints found:
# Bond lengths
# lengths/sigmas set by mogul 21
# bonds to hydrogen set to neutron values 13
# bonds lengths set by partial QM 1
# Bond Angles
# angles/sigmas set by mogul 28
# non-H angles set by partial QM 4
# H bond angles set by partial QM 26
# Trigonal planes (atoms bonded to 3 others that are held flat)
# trigonal atoms from 3 mogul bond angles 4
# atoms NOT trigonal from 3 mogul angles 0
# trigonal atoms from partial QM 8
# atoms not trigonal from partial QM 1
# Torsions and 1-4 planes
# bonds where mogul states cis/trans 0
# bonds mogul indicates flat 0
# bonds mogul indicates 3-fold staggered 0
# bonds mogul indicates not flat 0
# in flat 5/6 membered rings after PQM 12
# other flat bonds after partial QM 0
# sp3-sp3 set 3-fold staggered by QM 0
# All other torsions (unrestrained) 6
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
LIG LIG unknown . 34 21 .
data_comp_LIG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LIG O1 O OS 0.000 4.898 -0.901 2.435
LIG S S ST 0.000 4.686 -1.023 1.023
LIG O O OS 0.000 5.428 -0.174 0.139
LIG N2 N NT2 0.000 5.024 -2.536 0.622
LIG H12 H HNT2 0.000 5.534 -2.827 -0.206
LIG H11 H HNT2 0.000 4.761 -3.357 1.158
LIG C11 C CR6 0.000 2.971 -0.731 0.720
LIG C10 C CR16 0.000 2.045 -1.746 0.885
LIG H9 H HCR 0.000 2.361 -2.738 1.205
LIG C9 C CR16 0.000 0.709 -1.488 0.640
LIG H8 H HCR 0.000 -0.022 -2.286 0.769
LIG C12 C CR16 0.000 2.531 0.515 0.316
LIG H10 H HCR 0.000 3.204 1.359 0.169
LIG N1 N NRD6 0.000 1.243 0.788 0.073
LIG C8 C CR6 0.000 0.361 -0.202 0.236
LIG N N N 0.000 -0.973 0.158 -0.038
LIG C C CH3 0.000 -1.644 1.148 0.795
LIG H2 H HCH3 0.000 -1.122 1.254 1.745
LIG H1 H HCH3 0.000 -1.709 2.139 0.349
LIG H H HCH3 0.000 -2.661 0.846 1.043
LIG C1 C CH2 0.000 -1.498 0.077 -1.401
LIG H3 H HCH2 0.000 -0.776 -0.414 -2.053
LIG H4 H HCH2 0.000 -1.602 1.083 -1.805
LIG C2 C CR6 0.000 -2.816 -0.654 -1.484
LIG C7 C CR16 0.000 -4.014 0.052 -1.530
LIG H7 H HCR 0.000 -4.026 1.140 -1.507
LIG C6 C CR6 0.000 -5.221 -0.620 -1.605
LIG CL1 CL CL 0.000 -6.687 0.305 -1.660
LIG C5 C CR6 0.000 -5.248 -2.006 -1.636
LIG CL CL CL 0.000 -6.746 -2.875 -1.731
LIG C4 C CR16 0.000 -4.063 -2.715 -1.591
LIG H6 H HCR 0.000 -4.092 -3.803 -1.616
LIG C3 C CR16 0.000 -2.860 -2.040 -1.516
LIG H5 H HCR 0.000 -1.936 -2.616 -1.481
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LIG O1 n/a S START
LIG S O1 C11 .
LIG O S . .
LIG N2 S H11 .
LIG H12 N2 . .
LIG H11 N2 . .
LIG C11 S C12 .
LIG C10 C11 C9 .
LIG H9 C10 . .
LIG C9 C10 H8 .
LIG H8 C9 . .
LIG C12 C11 N1 .
LIG H10 C12 . .
LIG N1 C12 C8 .
LIG C8 N1 N .
LIG N C8 C1 .
LIG C N H .
LIG H2 C . .
LIG H1 C . .
LIG H C . .
LIG C1 N C2 .
LIG H3 C1 . .
LIG H4 C1 . .
LIG C2 C1 C7 .
LIG C7 C2 C6 .
LIG H7 C7 . .
LIG C6 C7 C5 .
LIG CL1 C6 . .
LIG C5 C6 C4 .
LIG CL C5 . .
LIG C4 C5 C3 .
LIG H6 C4 . .
LIG C3 C4 H5 .
LIG H5 C3 . END
LIG C2 C3 . ADD
LIG C8 C9 . ADD
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
LIG C N single 1.457 0.015
LIG C1 N single 1.463 0.014
LIG C2 C1 single 1.510 0.009
LIG C2 C3 single 1.386 0.011
LIG C3 C4 double 1.383 0.009
LIG C4 C5 single 1.384 0.012
LIG CL C5 single 1.734 0.012
LIG C5 C6 double 1.388 0.012
LIG CL1 C6 single 1.734 0.012
LIG C6 C7 single 1.382 0.009
LIG C7 C2 double 1.390 0.008
LIG N C8 single 1.409 0.030
LIG C8 C9 single 1.391 0.019
LIG C9 C10 double 1.383 0.009
LIG C10 C11 single 1.385 0.009
LIG C12 C11 double 1.382 0.010
LIG N1 C12 single 1.337 0.012
LIG C8 N1 double 1.333 0.014
LIG C11 S single 1.766 0.009
LIG O S double 1.433 0.013
LIG S O1 double 1.433 0.013
LIG N2 S single 1.601 0.017
LIG H C single 1.089 0.020
LIG H1 C single 1.089 0.020
LIG H2 C single 1.089 0.020
LIG H3 C1 single 1.089 0.020
LIG H4 C1 single 1.089 0.020
LIG H5 C3 single 1.089 0.020
LIG H6 C4 single 1.089 0.020
LIG H7 C7 single 1.089 0.020
LIG H8 C9 single 1.089 0.020
LIG H9 C10 single 1.089 0.020
LIG H10 C12 single 1.089 0.020
LIG H11 N2 single 1.015 0.020
LIG H12 N2 single 1.015 0.020
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
LIG O1 S O 118.8 1.4
LIG O1 S N2 107.3 1.2
LIG O1 S C11 107.4 0.9
LIG O S N2 107.3 1.2
LIG O S C11 107.4 0.9
LIG N2 S C11 108.6 1.4
LIG S N2 H12 125.5 3.0
LIG S N2 H11 125.2 3.0
LIG H12 N2 H11 109.2 3.0
LIG S C11 C10 119.7 1.2
LIG S C11 C12 120.3 0.7
LIG C10 C11 C12 118.8 0.8
LIG C11 C10 H9 120.5 3.0
LIG C11 C10 C9 119.4 0.7
LIG H9 C10 C9 120.2 3.0
LIG C10 C9 H8 119.4 3.0
LIG C10 C9 C8 117.9 1.2
LIG H8 C9 C8 122.9 3.0
LIG C11 C12 H10 122.6 3.0
LIG C11 C12 N1 123.1 3.0
LIG H10 C12 N1 114.3 3.0
LIG C12 N1 C8 117.2 1.4
LIG N1 C8 N 114.4 3.0
LIG N1 C8 C9 123.6 1.4
LIG N C8 C9 121.9 3.0
LIG C8 N C 119.9 3.0
LIG C8 N C1 120.4 2.6
LIG C N C1 113.9 3.1
LIG N C H2 110.1 3.0
LIG N C H1 114.3 3.0
LIG N C H 111.8 3.0
LIG H2 C H1 107.3 3.0
LIG H2 C H 106.0 3.0
LIG H1 C H 106.9 3.0
LIG N C1 H3 110.2 3.0
LIG N C1 H4 109.2 3.0
LIG N C1 C2 113.0 1.3
LIG H3 C1 H4 105.0 3.0
LIG H3 C1 C2 109.1 3.0
LIG H4 C1 C2 110.1 3.0
LIG C1 C2 C7 120.4 1.3
LIG C1 C2 C3 120.7 1.3
LIG C7 C2 C3 118.3 1.0
LIG C2 C7 H7 121.0 3.0
LIG C2 C7 C6 120.4 0.5
LIG H7 C7 C6 118.5 3.0
LIG C7 C6 CL1 118.5 1.3
LIG C7 C6 C5 120.2 0.9
LIG CL1 C6 C5 120.9 0.8
LIG C6 C5 CL 120.9 0.8
LIG C6 C5 C4 119.8 0.8
LIG CL C5 C4 118.3 1.3
LIG C5 C4 H6 119.3 3.0
LIG C5 C4 C3 120.2 0.7
LIG H6 C4 C3 120.8 3.0
LIG C4 C3 H5 118.9 3.0
LIG C4 C3 C2 121.2 0.7
LIG H5 C3 C2 120.1 3.0
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
LIG other-001 C11 S N2 H11 0.0 1000000.0 10
LIG other-002 N2 S C11 C10 0.0 1000000.0 10
LIG CONST_ring6A-6 C12 C11 C10 C9 0.0 1000000.0 0
LIG CONST_ring6A-5 C10 C11 C12 N1 0.0 1000000.0 0
LIG CONST_ring6A-1 C11 C10 C9 C8 0.0 1000000.0 0
LIG CONST_ring6A-2 C10 C9 C8 N1 0.0 1000000.0 0
LIG CONST_ring6A-4 C11 C12 N1 C8 0.0 1000000.0 0
LIG CONST_ring6A-3 C12 N1 C8 C9 0.0 1000000.0 0
LIG other-003 C9 C8 N C 0.0 1000000.0 10
LIG other-004 C1 N C H 0.0 1000000.0 10
LIG other-005 C N C1 C2 0.0 1000000.0 10
LIG other-006 N C1 C2 C7 0.0 1000000.0 10
LIG CONST_ring6B-6 C3 C2 C7 C6 0.0 1000000.0 0
LIG CONST_ring6B-5 C7 C2 C3 C4 0.0 1000000.0 0
LIG CONST_ring6B-1 C2 C7 C6 C5 0.0 1000000.0 0
LIG CONST_ring6B-2 C7 C6 C5 C4 0.0 1000000.0 0
LIG CONST_ring6B-3 C6 C5 C4 C3 0.0 1000000.0 0
LIG CONST_ring6B-4 C5 C4 C3 C2 0.0 1000000.0 0
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
LIG chir_01 S C11 O O1 both
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
LIG csd-C11 C11 0.020
LIG csd-C11 S 0.020
LIG csd-C11 C10 0.020
LIG csd-C11 C12 0.020
LIG csd-C2 C2 0.020
LIG csd-C2 C1 0.020
LIG csd-C2 C7 0.020
LIG csd-C2 C3 0.020
LIG csd-C5 C5 0.020
LIG csd-C5 C6 0.020
LIG csd-C5 CL 0.020
LIG csd-C5 C4 0.020
LIG csd-C6 C6 0.020
LIG csd-C6 C7 0.020
LIG csd-C6 CL1 0.020
LIG csd-C6 C5 0.020
LIG qm-C10 C10 0.020
LIG qm-C10 C11 0.020
LIG qm-C10 C9 0.020
LIG qm-C10 H9 0.020
LIG qm-C12 C12 0.020
LIG qm-C12 C11 0.020
LIG qm-C12 N1 0.020
LIG qm-C12 H10 0.020
LIG qm-C3 C3 0.020
LIG qm-C3 C2 0.020
LIG qm-C3 C4 0.020
LIG qm-C3 H5 0.020
LIG qm-C4 C4 0.020
LIG qm-C4 C5 0.020
LIG qm-C4 C3 0.020
LIG qm-C4 H6 0.020
LIG qm-C7 C7 0.020
LIG qm-C7 C2 0.020
LIG qm-C7 C6 0.020
LIG qm-C7 H7 0.020
LIG qm-C8 C8 0.020
LIG qm-C8 C9 0.020
LIG qm-C8 N1 0.020
LIG qm-C8 N 0.020
LIG qm-C9 C9 0.020
LIG qm-C9 C10 0.020
LIG qm-C9 C8 0.020
LIG qm-C9 H8 0.020
LIG qm-N2 N2 0.020
LIG qm-N2 S 0.020
LIG qm-N2 H11 0.020
LIG qm-N2 H12 0.020
LIG ring6A-1 C11 0.020
LIG ring6A-1 C10 0.020
LIG ring6A-1 C9 0.020
LIG ring6A-1 C8 0.020
LIG ring6A-2 C10 0.020
LIG ring6A-2 C9 0.020
LIG ring6A-2 C8 0.020
LIG ring6A-2 N1 0.020
LIG ring6A-3 C9 0.020
LIG ring6A-3 C8 0.020
LIG ring6A-3 N1 0.020
LIG ring6A-3 C12 0.020
LIG ring6A-4 C8 0.020
LIG ring6A-4 N1 0.020
LIG ring6A-4 C12 0.020
LIG ring6A-4 C11 0.020
LIG ring6A-5 N1 0.020
LIG ring6A-5 C12 0.020
LIG ring6A-5 C11 0.020
LIG ring6A-5 C10 0.020
LIG ring6A-6 C12 0.020
LIG ring6A-6 C11 0.020
LIG ring6A-6 C10 0.020
LIG ring6A-6 C9 0.020
LIG ring6B-1 C2 0.020
LIG ring6B-1 C7 0.020
LIG ring6B-1 C6 0.020
LIG ring6B-1 C5 0.020
LIG ring6B-2 C7 0.020
LIG ring6B-2 C6 0.020
LIG ring6B-2 C5 0.020
LIG ring6B-2 C4 0.020
LIG ring6B-3 C6 0.020
LIG ring6B-3 C5 0.020
LIG ring6B-3 C4 0.020
LIG ring6B-3 C3 0.020
LIG ring6B-4 C5 0.020
LIG ring6B-4 C4 0.020
LIG ring6B-4 C3 0.020
LIG ring6B-4 C2 0.020
LIG ring6B-5 C4 0.020
LIG ring6B-5 C3 0.020
LIG ring6B-5 C2 0.020
LIG ring6B-5 C7 0.020
LIG ring6B-6 C3 0.020
LIG ring6B-6 C2 0.020
LIG ring6B-6 C7 0.020
LIG ring6B-6 C6 0.020

# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
# ------------------------------------------------------
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