Summary Geometry PCM/PTM Related PDB entries

A1BXA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	S2	sing	1.66Å	1.41Å
S2	O3	sing	1.66Å	1.41Å
S2	O2	sing	1.66Å	1.60Å
O2	C11	sing	1.36Å	1.37Å
O5	C6	doub	1.22Å	1.21Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
C11	C10	sing	1.39Å	1.38Å	Aromatic
C12	C7	sing	1.40Å	1.39Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.48Å	1.49Å
C7	C8	doub	1.40Å	1.39Å	Aromatic
C6	N3	sing	1.35Å	1.40Å
C9	C8	sing	1.38Å	1.38Å	Aromatic
N4	C13	sing	1.38Å	1.33Å
N3	C13	sing	1.36Å	1.37Å	Aromatic
N3	N2	sing	1.40Å	1.38Å	Aromatic
C13	N5	doub	1.31Å	1.33Å	Aromatic
N2	C5	doub	1.31Å	1.31Å	Aromatic
N5	C5	sing	1.34Å	1.32Å	Aromatic
C5	N1	sing	1.39Å	1.36Å
N1	C4	sing	1.40Å	1.41Å
C14	C4	doub	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C15	C1	doub	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
O6	S1	doub	1.42Å	1.42Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	S1	sing	1.76Å	1.77Å
S1	N6	sing	1.66Å	1.60Å
S1	O1	doub	1.42Å	1.42Å
N1	H1	sing	0.97Å	1.00Å
C8	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N4	H10	sing	0.97Å	1.00Å
N4	H11	sing	0.97Å	1.00Å
N6	H12	sing	0.97Å	1.00Å
N6	H13	sing	0.97Å	1.00Å
O3	H14	sing	0.97Å	0.95Å
O4	H15	sing	0.97Å	0.95Å
S2	F1	sing	1.61Å	1.61Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	S2	O3	115.6°	180.0°
O4	S2	O2	110.0°	90.0°
S2	O4	H15	109.5°	114.0°
O4	S2	F1	107.4°	90.0°
O3	S2	O2	107.1°	90.0°
S2	O3	H14	109.5°	114.0°
O3	S2	F1	109.1°	90.0°
S2	O2	C11	119.9°	114.0°
O2	S2	F1	107.3°	120.0°
O2	C11	C12	118.0°	119.9°
O2	C11	C10	119.7°	120.0°
O5	C6	C7	120.3°	120.0°
O5	C6	N3	119.0°	120.0°
C12	C11	C10	122.3°	120.1°
C11	C12	C7	119.8°	119.8°
C11	C12	H5	120.1°	120.2°
C11	C10	C9	118.0°	120.2°
C11	C10	H3	121.0°	119.9°
C12	C7	C6	116.9°	120.1°
C12	C7	C8	118.6°	119.7°
C7	C12	H5	120.1°	120.1°
C10	C9	C8	120.9°	120.2°
C9	C10	H3	121.0°	119.9°
C10	C9	H9	119.5°	119.9°
C6	C7	C8	124.6°	120.2°
C7	C6	N3	120.7°	120.0°
C7	C8	C9	120.5°	120.0°
C7	C8	H2	119.8°	120.0°
C6	N3	C13	129.7°	126.9°
C6	N3	N2	122.4°	126.9°
C9	C8	H2	119.8°	120.0°
C8	C9	H9	119.6°	119.9°
N4	C13	N3	124.6°	126.2°
N4	C13	N5	126.3°	126.1°
C13	N4	H10	109.5°	120.0°
C13	N4	H11	109.5°	120.0°
C13	N3	N2	107.9°	106.3°
N3	C13	N5	109.1°	107.8°
N3	N2	C5	103.1°	107.1°
C13	N5	C5	104.2°	109.8°
N2	C5	N5	115.6°	109.2°
N2	C5	N1	123.2°	125.4°
N5	C5	N1	121.2°	125.5°
C5	N1	C4	129.9°	120.0°
C5	N1	H1	115.1°	120.0°
N1	C4	C14	122.6°	120.1°
N1	C4	C3	118.2°	120.1°
C4	N1	H1	115.1°	120.0°
C4	C14	C15	120.5°	119.9°
C14	C4	C3	119.2°	119.8°
C4	C14	H6	119.8°	120.0°
C14	C15	C1	119.7°	120.1°
C14	C15	H4	120.2°	119.9°
C15	C14	H6	119.8°	120.1°
C4	C3	C2	120.7°	119.9°
C4	C3	H8	119.6°	120.0°
C15	C1	C2	120.3°	120.1°
C15	C1	S1	119.7°	119.9°
C1	C15	H4	120.1°	119.9°
C3	C2	C1	119.6°	120.1°
C3	C2	H7	120.2°	119.9°
C2	C3	H8	119.7°	120.1°
O6	S1	C1	107.1°	106.4°
O6	S1	N6	107.4°	106.4°
O6	S1	O1	119.4°	123.1°
C2	C1	S1	120.0°	119.9°
C1	C2	H7	120.2°	120.0°
C1	S1	N6	108.0°	107.2°
C1	S1	O1	107.4°	106.4°
N6	S1	O1	107.2°	106.4°
S1	N6	H12	109.5°	120.0°
S1	N6	H13	109.5°	120.0°
H10	N4	H11	109.4°	120.0°
H12	N6	H13	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	S2	O3	O2	123.0°	168.9°
O4	S2	O3	F1	121.1°	71.0°
O4	S2	O2	F1	116.5°	90.0°
O4	S2	O2	C11	45.7°	0.0°
O4	S2	O3	H14	180.0°	11.0°
O3	S2	O2	F1	117.1°	90.0°
O3	S2	O2	C11	80.7°	180.0°
O3	S2	O4	H15	180.0°	114.6°
S2	O2	C11	C12	106.0°	90.0°
S2	O2	C11	C10	74.6°	90.0°
O2	S2	O3	H14	57.0°	180.0°
O2	S2	O4	H15	58.5°	60.0°
O2	C11	C12	C10	179.4°	179.9°
O2	C11	C12	C7	179.2°	180.0°
O2	C11	C10	C9	179.4°	179.7°
O2	C11	C10	H3	0.6°	0.1°
O2	C11	C12	H5	0.8°	0.1°
C11	O2	S2	F1	162.2°	90.0°
O5	C6	C7	C12	33.7°	173.9°
O5	C6	C7	N3	178.7°	180.0°
O5	C6	C7	C8	144.6°	5.8°
O5	C6	N3	C13	13.9°	5.2°
O5	C6	N3	N2	166.2°	175.2°
C11	C12	C7	H5	180.0°	179.9°
C12	C11	C10	C9	0.1°	0.3°
C11	C12	C7	C6	179.3°	180.0°
C11	C12	C7	C8	1.0°	0.3°
C12	C11	C10	H3	179.9°	180.0°
C10	C11	C12	C7	0.2°	0.0°
C11	C10	C9	H3	180.0°	179.6°
C11	C10	C9	C8	0.4°	0.3°
C10	C11	C12	H5	179.8°	180.0°
C11	C10	C9	H9	179.6°	180.0°
C12	C7	C6	C8	178.3°	179.7°
C12	C7	C6	N3	147.6°	6.1°
C12	C7	C8	C9	1.5°	0.3°
C12	C7	C8	H2	178.5°	179.7°
C10	C9	C8	C7	1.2°	0.0°
C10	C9	C8	H9	180.0°	179.7°
C10	C9	C8	H2	178.8°	180.0°
C6	C7	C8	C9	179.7°	180.0°
C7	C6	N3	C13	164.9°	174.8°
C7	C6	N3	N2	15.0°	4.8°
C6	C7	C8	H2	0.3°	0.0°
C6	C7	C12	H5	0.7°	0.0°
C8	C7	C6	N3	34.2°	174.2°
C7	C8	C9	H2	180.0°	180.0°
C8	C7	C12	H5	179.1°	179.7°
C7	C8	C9	H9	178.8°	179.7°
C6	N3	C13	N4	0.2°	0.3°
C6	N3	C13	N2	179.9°	179.7°
C6	N3	C13	N5	179.2°	179.7°
C6	N3	N2	C5	179.2°	179.7°
C8	C9	C10	H3	179.6°	179.9°
N4	C13	N3	N5	179.4°	180.0°
N4	C13	N3	N2	179.9°	179.9°
N4	C13	N5	C5	179.7°	180.0°
C13	N4	H10	H11	120.0°	180.0°
C13	N3	N2	C5	0.8°	0.1°
N3	C13	N5	C5	0.3°	0.0°
N3	C13	N4	H10	179.3°	0.0°
N3	C13	N4	H11	59.3°	180.0°
N2	N3	C13	N5	0.7°	0.0°
N3	N2	C5	N5	0.6°	0.1°
N3	N2	C5	N1	179.3°	180.0°
C13	N5	C5	N2	0.2°	0.1°
C13	N5	C5	N1	179.7°	180.0°
N5	C13	N4	H10	0.0°	180.0°
N5	C13	N4	H11	120.0°	0.0°
N2	C5	N5	N1	180.0°	179.9°
N2	C5	N1	C4	8.0°	174.1°
N2	C5	N1	H1	172.0°	6.2°
N5	C5	N1	C4	171.9°	5.7°
N5	C5	N1	H1	8.1°	173.9°
C5	N1	C4	H1	180.0°	179.7°
C5	N1	C4	C14	10.3°	154.1°
C5	N1	C4	C3	169.5°	25.6°
N1	C4	C14	C3	179.8°	179.8°
N1	C4	C14	C15	179.2°	180.0°
N1	C4	C3	C2	179.2°	180.0°
N1	C4	C14	H6	0.8°	0.1°
N1	C4	C3	H8	0.8°	0.1°
C4	C14	C15	H6	180.0°	180.0°
C4	C14	C15	C1	0.5°	0.0°
C14	C4	C3	C2	0.6°	0.2°
C14	C4	N1	H1	169.7°	25.5°
C4	C14	C15	H4	179.5°	179.7°
C14	C4	C3	H8	179.4°	179.7°
C15	C14	C4	C3	0.6°	0.2°
C14	C15	C1	H4	180.0°	179.7°
C14	C15	C1	C2	0.5°	0.3°
C14	C15	C1	S1	179.9°	179.7°
C4	C3	C2	H8	180.0°	179.9°
C4	C3	C2	C1	0.6°	0.1°
C3	C4	N1	H1	10.5°	154.7°
C3	C4	C14	H6	179.4°	179.8°
C4	C3	C2	H7	179.4°	179.8°
C15	C1	C2	C3	0.5°	0.3°
C15	C1	S1	O6	19.4°	23.6°
C15	C1	C2	S1	179.6°	180.0°
C15	C1	S1	N6	96.0°	90.0°
C15	C1	S1	O1	148.7°	156.5°
C1	C15	C14	H6	179.5°	180.0°
C15	C1	C2	H7	179.5°	180.0°
C3	C2	C1	H7	180.0°	179.7°
C3	C2	C1	S1	179.9°	179.7°
O6	S1	C1	C2	161.0°	156.4°
O6	S1	C1	N6	115.4°	113.6°
O6	S1	C1	O1	129.3°	132.9°
O6	S1	N6	O1	129.4°	132.9°
O6	S1	N6	H12	180.0°	96.4°
O6	S1	N6	H13	60.0°	83.6°
C2	C1	S1	N6	83.6°	90.0°
C2	C1	S1	O1	31.7°	23.5°
C2	C1	C15	H4	179.5°	180.0°
C1	C2	C3	H8	179.5°	179.9°
C1	S1	N6	O1	115.4°	113.5°
S1	C1	C15	H4	0.1°	0.0°
S1	C1	C2	H7	0.1°	0.0°
C1	S1	N6	H12	64.9°	150.0°
C1	S1	N6	H13	55.2°	30.0°
S1	N6	H12	H13	120.0°	180.0°
O1	S1	N6	H12	50.6°	36.5°
O1	S1	N6	H13	170.6°	143.5°
H2	C8	C9	H9	1.2°	0.3°
H3	C10	C9	H9	0.4°	0.4°
H4	C15	C14	H6	0.5°	0.2°
H7	C2	C3	H8	0.6°	0.4°
H14	O3	S2	F1	58.9°	60.0°
H15	O4	S2	F1	57.9°	180.0°

Release date:	2025-11-05
Definition date:	2025-02-18
Last modified:	2025-10-31
Release status:	REL
Processing site:	RCSB
Derived from:	9ND5