Summary Geometry PCM/PTM Related PDB entries

A1H7Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C2	doub	1.21Å	1.22Å
C3	N	sing	1.47Å	1.47Å
C3	C4	sing	1.55Å	1.51Å
C2	N	sing	1.35Å	1.36Å
C2	C1	sing	1.51Å	1.51Å
C	C1	sing	1.53Å	1.52Å
N	C6	sing	1.47Å	1.48Å
C11	C12	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.37Å	Aromatic
C12	C7	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.55Å	1.55Å
C10	C9	doub	1.38Å	1.37Å	Aromatic
C7	C6	sing	1.51Å	1.52Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.54Å	1.54Å
C9	C8	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C5	H14	sing	1.09Å	1.10Å
C5	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.09Å	1.10Å
C4	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C2	N	119.6°	120.0°
O	C2	C1	120.3°	120.0°
N	C3	C4	102.3°	104.8°
C3	N	C2	122.7°	125.6°
C3	N	C6	111.1°	108.7°
N	C3	H3	111.3°	110.3°
N	C3	H4	111.3°	110.4°
C3	C4	C5	106.8°	101.6°
C4	C3	H3	111.2°	110.3°
C4	C3	H4	111.3°	110.4°
C3	C4	H16	110.1°	111.0°
C3	C4	H17	110.1°	111.0°
N	C2	C1	120.0°	120.0°
C2	N	C6	126.0°	125.6°
C2	C1	C	114.6°	109.5°
C2	C1	H1	108.2°	109.5°
C2	C1	H2	108.2°	109.4°
C	C1	H1	108.1°	109.5°
C	C1	H2	108.2°	109.4°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.4°	109.5°
C1	C	H12	109.4°	109.5°
N	C6	C7	112.5°	109.9°
N	C6	C5	103.1°	107.3°
N	C6	H13	109.7°	109.9°
C12	C11	C10	120.3°	120.0°
C11	C12	C7	120.7°	120.0°
C12	C11	H8	119.9°	120.0°
C11	C12	H9	119.6°	120.0°
C11	C10	C9	119.6°	120.0°
C11	C10	H7	120.2°	120.1°
C10	C11	H8	119.8°	120.0°
C12	C7	C6	120.9°	120.0°
C12	C7	C8	118.3°	120.0°
C7	C12	H9	119.6°	120.0°
C4	C5	C6	106.1°	102.9°
C4	C5	H14	110.3°	110.7°
C4	C5	H15	110.3°	110.9°
C5	C4	H16	110.1°	111.0°
C5	C4	H17	110.2°	111.0°
C10	C9	C8	120.4°	120.0°
C10	C9	H6	119.8°	120.0°
C9	C10	H7	120.2°	119.9°
C6	C7	C8	120.7°	120.0°
C7	C6	C5	113.4°	109.8°
C7	C6	H13	109.1°	109.9°
C7	C8	C9	120.6°	120.0°
C7	C8	H5	119.7°	120.0°
C5	C6	H13	108.8°	110.0°
C6	C5	H14	110.3°	110.7°
C6	C5	H15	110.3°	110.7°
C9	C8	H5	119.7°	120.0°
C8	C9	H6	119.8°	120.0°
H1	C1	H2	109.5°	109.5°
H3	C3	H4	109.4°	110.4°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.5°
H14	C5	H15	109.5°	110.7°
H16	C4	H17	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C2	N	C3	4.8°	179.9°
O	C2	N	C1	178.5°	180.0°
O	C2	C1	C	75.3°	0.0°
O	C2	N	C6	169.9°	0.1°
O	C2	C1	H1	164.0°	120.0°
O	C2	C1	H2	45.4°	120.0°
N	C3	C4	H3	118.9°	118.8°
N	C3	C4	H4	118.9°	118.9°
C3	N	C2	C6	174.8°	179.9°
C3	N	C2	C1	176.7°	0.1°
N	C3	C4	C5	26.3°	37.0°
C3	N	C6	C7	94.9°	118.4°
C3	N	C6	C5	27.7°	1.0°
N	C3	H3	H4	123.3°	122.3°
C3	N	C6	H13	143.4°	120.6°
N	C3	C4	H16	145.8°	155.1°
N	C3	C4	H17	93.4°	81.1°
C4	C3	N	C2	150.2°	155.8°
C4	C3	N	C6	34.3°	24.1°
C3	C4	C5	H16	119.6°	118.1°
C3	C4	C5	H17	119.6°	118.1°
C3	C4	C5	C6	10.6°	35.5°
C4	C3	H3	H4	123.3°	122.3°
C3	C4	C5	H14	108.8°	153.8°
C3	C4	C5	H15	130.1°	82.9°
C3	C4	H16	H17	121.2°	123.8°
N	C2	C1	C	103.2°	180.0°
C2	N	C6	C7	80.4°	61.7°
C2	N	C6	C5	157.1°	178.9°
N	C2	C1	H1	17.5°	60.0°
N	C2	C1	H2	136.1°	60.0°
C2	N	C3	H3	91.0°	85.4°
C2	N	C3	H4	31.3°	36.9°
C2	N	C6	H13	41.3°	59.4°
C2	C1	C	H1	120.8°	120.1°
C2	C1	C	H2	120.7°	119.9°
C1	C2	N	C6	8.6°	180.0°
C2	C1	H1	H2	117.7°	120.0°
C2	C1	C	H10	180.0°	60.0°
C2	C1	C	H11	60.0°	180.0°
C2	C1	C	H12	60.0°	59.9°
C	C1	H1	H2	117.6°	120.0°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
N	C6	C7	C12	32.5°	39.7°
N	C6	C5	C4	9.3°	22.2°
N	C6	C7	C5	116.5°	117.8°
N	C6	C7	H13	122.0°	121.1°
N	C6	C7	C8	143.3°	140.0°
N	C6	C5	H13	116.4°	119.5°
C6	N	C3	H3	84.5°	94.7°
C6	N	C3	H4	153.2°	143.0°
N	C6	C5	H14	128.8°	140.5°
N	C6	C5	H15	110.2°	96.3°
C12	C11	C10	H8	180.0°	179.4°
C11	C12	C7	H9	180.0°	179.4°
C12	C11	C10	C9	1.1°	0.3°
C11	C12	C7	C6	174.0°	179.7°
C11	C12	C7	C8	1.9°	0.6°
C12	C11	C10	H7	178.8°	179.8°
C10	C11	C12	C7	0.3°	0.6°
C11	C10	C9	H7	180.0°	180.0°
C11	C10	C9	C8	1.0°	0.0°
C11	C10	C9	H6	179.0°	179.9°
C10	C11	C12	H9	179.7°	180.0°
C12	C7	C6	C8	175.8°	179.7°
C12	C7	C6	C5	84.1°	78.1°
C12	C7	C8	C9	2.0°	0.3°
C12	C7	C8	H5	178.1°	179.7°
C7	C12	C11	H8	179.6°	180.0°
C12	C7	C6	H13	154.5°	160.8°
C4	C5	C6	C7	112.7°	141.6°
C4	C5	C6	H14	119.5°	118.3°
C4	C5	C6	H15	119.5°	118.5°
C5	C4	C3	H3	92.6°	81.8°
C5	C4	C3	H4	145.1°	155.9°
C4	C5	C6	H13	125.7°	97.3°
C4	C5	H14	H15	121.6°	123.4°
C5	C4	H16	H17	121.3°	123.9°
C10	C9	C8	C7	0.5°	0.0°
C10	C9	C8	H6	180.0°	179.9°
C10	C9	C8	H5	179.5°	180.0°
C9	C10	C11	H8	178.9°	179.7°
C7	C6	C5	H13	121.7°	121.1°
C6	C7	C8	C9	173.9°	180.0°
C6	C7	C8	H5	6.1°	0.0°
C6	C7	C12	H9	6.0°	0.3°
C7	C6	C5	H14	6.8°	100.0°
C7	C6	C5	H15	127.8°	23.1°
C8	C7	C6	C5	100.2°	102.2°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	H6	179.4°	179.9°
C8	C7	C12	H9	178.1°	180.0°
C8	C7	C6	H13	21.3°	18.9°
C6	C5	H14	H15	121.5°	123.2°
C6	C5	C4	H16	130.2°	153.5°
C6	C5	C4	H17	108.9°	82.6°
C8	C9	C10	H7	178.9°	180.0°
H1	C1	C	H10	59.3°	60.0°
H1	C1	C	H11	179.3°	60.0°
H1	C1	C	H12	60.8°	180.0°
H2	C1	C	H10	59.2°	179.9°
H2	C1	C	H11	60.8°	60.0°
H2	C1	C	H12	179.3°	60.0°
H3	C3	C4	H16	27.0°	36.3°
H3	C3	C4	H17	147.8°	160.1°
H4	C3	C4	H16	95.3°	86.0°
H4	C3	C4	H17	25.5°	37.8°
H5	C8	C9	H6	0.5°	0.1°
H6	C9	C10	H7	1.0°	0.0°
H7	C10	C11	H8	1.1°	0.3°
H8	C11	C12	H9	0.4°	0.6°
H10	C	H11	H12	120.0°	120.0°
H13	C6	C5	H14	114.9°	21.0°
H13	C6	C5	H15	6.2°	144.2°
H14	C5	C4	H16	10.7°	88.1°
H14	C5	C4	H17	131.6°	35.8°
H15	C5	C4	H16	110.3°	35.1°
H15	C5	C4	H17	10.5°	159.0°

Release date:	2025-04-16
Definition date:	2024-04-04
Last modified:	2025-04-11
Release status:	REL
Processing site:	PDBE
Derived from:	9EW8